 vasp.6.2.0 18Jan21 (build May 29 2021 13:05:38) complex                         
 executed on             LinuxGNU date 2022.01.14  12:02:08
 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-09
   ENCUT = 240
   IBRION = 1
   ISIF = 3
   ISMEAR = 0
   ISPIN = 2
   LORBIT = 10
   NELM = 15
   NSW = 5
   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 QUASI-newton optimizer
 CHAIN: Read ICHAIN            0

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



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


 ion  position               nearest neighbor table
   1  0.100  0.000  0.000-

  LATTYP: Found a face centered cubic cell.
 ALAT       =     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-08   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-07   stopping-criterion for IOM
   NSW    =      5    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      5    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+47 mass=  -0.174E-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-10  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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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    0.0007: real time    0.0007


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


    POTLOK:  cpu time    0.0058: real time    0.0058
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0300: real time    0.0300
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0387: real time    0.0387

 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    0.0388: real time    0.0388
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0393: real time    0.0393

 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    0.0334: real time    0.0334
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0339: real time    0.0339

 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    0.0451: real time    0.0451
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0457: real time    0.0457

 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    0.0332: real time    0.0332
       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    0.0352: real time    0.0352

 eigenvalue-minimisations  :   980
 total energy-change (2. order) : 0.1145537E-09  (-0.2172939E-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    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0029: real time    0.0029
     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    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0380

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6821654E-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     -141.12277284
  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    0.0057: real time    0.0057
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.0260: real time    0.0260
       DOS:  cpu time    0.0011: real time    0.0011
    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  :   847
 total energy-change (2. order) :-0.6882126E-03  (-0.6769234E-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   =       250.07294402     -232.47949264
  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    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.0417: real time    0.0417
       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    0.0525: real time    0.0525

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) : 0.4442846E-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   =       334.96544112     -317.38387432
  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    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0308: real time    0.0308
       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    0.0407: real time    0.0407

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.8914951E-05  (-0.6206149E-05)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385574 magnetization      -0.0920927

 Broyden mixing:
  rms(total) = 0.44794E-02    rms(broyden)= 0.44794E-02
  rms(prec ) = 0.63789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2245
  2.2576  1.3596  0.6610  0.6198

 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   =       333.35223650     -315.77192830
  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


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0362: real time    0.0362
       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    0.0463: real time    0.0463

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) : 0.4847670E-05  (-0.9521138E-06)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385723 magnetization      -0.0920653

 Broyden mixing:
  rms(total) = 0.93196E-03    rms(broyden)= 0.93195E-03
  rms(prec ) = 0.12754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
  2.5987  2.4153  0.7795  0.6557  0.6186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54519684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30562092
  PAW double counting   =       329.07656491     -311.49939622
  entropy T*S    EENTRO =        -0.00550618
  eigenvalues    EBANDS =        19.98905163
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38712448 eV

  energy without entropy =       -1.38161830  energy(sigma->0) =       -1.38437139


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0262: real time    0.0262
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0014: real time    0.0014
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0362: real time    0.0362

 eigenvalue-minimisations  :   833
 total energy-change (2. order) :-0.1026903E-04  (-0.1913409E-05)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385827 magnetization      -0.0921027

 Broyden mixing:
  rms(total) = 0.13303E-03    rms(broyden)= 0.13297E-03
  rms(prec ) = 0.17236E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3051
  2.6350  2.3802  0.8037  0.7375  0.6217  0.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54527635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30501045
  PAW double counting   =       329.06422569     -311.48742275
  entropy T*S    EENTRO =        -0.00550411
  eigenvalues    EBANDS =        19.98887408
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38713475 eV

  energy without entropy =       -1.38163064  energy(sigma->0) =       -1.38438270


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0397: real time    0.0397
       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    0.0501: real time    0.0501

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.9046249E-07  (-0.6553766E-08)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385841 magnetization      -0.0921028

 Broyden mixing:
  rms(total) = 0.43917E-04    rms(broyden)= 0.43747E-04
  rms(prec ) = 0.89272E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3081
  2.6571  2.3562  1.3879  0.7928  0.6998  0.6237  0.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54526706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30499386
  PAW double counting   =       329.17884410     -311.60196442
  entropy T*S    EENTRO =        -0.00550403
  eigenvalues    EBANDS =        19.98877147
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38713466 eV

  energy without entropy =       -1.38163063  energy(sigma->0) =       -1.38438265


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0284: real time    0.0284
       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    0.0385: real time    0.0385

 eigenvalue-minimisations  :   917
 total energy-change (2. order) : 0.7858864E-07  (-0.1242399E-08)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385847 magnetization      -0.0921018

 Broyden mixing:
  rms(total) = 0.31660E-04    rms(broyden)= 0.31425E-04
  rms(prec ) = 0.40664E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3520
  2.6480  2.3919  2.0553  1.0025  0.7824  0.6819  0.6272  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54529763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30502334
  PAW double counting   =       329.16842569     -311.59147440
  entropy T*S    EENTRO =        -0.00550398
  eigenvalues    EBANDS =        19.98875994
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38713458 eV

  energy without entropy =       -1.38163061  energy(sigma->0) =       -1.38438260


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0295: real time    0.0295
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0014: real time    0.0014
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0399: real time    0.0399

 eigenvalue-minimisations  :   917
 total energy-change (2. order) : 0.3829001E-07  (-0.4793741E-09)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385846 magnetization      -0.0921017

 Broyden mixing:
  rms(total) = 0.10289E-04    rms(broyden)= 0.95422E-05
  rms(prec ) = 0.97503E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3392
  2.6387  2.6387  2.3430  1.0213  0.7999  0.7180  0.6258  0.6336  0.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54531315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30502283
  PAW double counting   =       329.16304244     -311.58605522
  entropy T*S    EENTRO =        -0.00550395
  eigenvalues    EBANDS =        19.98873903
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38713455 eV

  energy without entropy =       -1.38163059  energy(sigma->0) =       -1.38438257


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0218: real time    0.0218
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0302: real time    0.0302

 eigenvalue-minimisations  :   623
 total energy-change (2. order) :-0.1240949E-08  (-0.1821186E-10)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2385846 magnetization      -0.0921017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.26997291
  Ewald energy   TEWEN  =      -135.42777035
  -Hartree energ DENC   =        -0.54531345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.30502290
  PAW double counting   =       329.16782856     -311.59084231
  entropy T*S    EENTRO =        -0.00550395
  eigenvalues    EBANDS =        19.98874037
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.38713455 eV

  energy without entropy =       -1.38163060  energy(sigma->0) =       -1.38438257


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -80.0489



 E-fermi :   5.5966     XC(G=0): -10.9076     alpha+bet :-16.1732

 Fermi energy:        13.3103812735

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3254      1.00000
      2      19.7726      0.00000
      3      19.7727      0.00000
      4      19.7727      0.00000
      5      20.7588      0.00000
      6      20.7589      0.00000
      7      20.7589      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8778      1.00000
      2      15.3398      0.00000
      3      18.5232      0.00000
      4      18.5234      0.00000
      5      22.0106      0.00000
      6      22.4827      0.00000
      7      22.4830      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5422      1.00000
      2      10.1961      1.00000
      3      17.5653      0.00000
      4      17.5654      0.00000
      5      21.8725      0.00000
      6      22.2279      0.00000
      7      22.2286      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.3385      1.00000
      2       5.6186      1.00000
      3      17.2402      0.00000
      4      17.2403      0.00000
      5      20.4838      0.00000
      6      20.4843      0.00000
      7      21.9174      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.3697      1.00000
      2       2.1079      1.00000
      3      17.2502      0.00000
      4      17.2503      0.00000
      5      19.7260      0.00000
      6      19.7265      0.00000
      7      22.0764      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7287      1.00000
      2      16.6925      0.00000
      3      16.6926      0.00000
      4      18.4762      0.00000
      5      18.4806      0.00000
      6      23.0296      0.00000
      7      24.6195      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6896      1.00000
      2      12.1913      1.00000
      3      15.5248      0.00000
      4      17.1519      0.00000
      5      19.0476      0.00000
      6      21.6337      0.00000
      7      25.4781      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.7748      1.00000
      2       7.4323      1.00000
      3      15.1160      0.00000
      4      15.6909      0.00000
      5      18.0795      0.00000
      6      23.8066      0.00000
      7      23.9635      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.9587      1.00000
      2       3.3735      1.00000
      3      14.2476      0.00000
      4      15.4580      0.00000
      5      18.2455      0.00000
      6      22.2789      0.00000
      7      24.4101      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.0320      1.00000
      2       4.6298      1.00000
      3      13.3882      0.13562
      4      16.5090      0.00000
      5      19.4068      0.00000
      6      21.5008      0.00000
      7      24.0303      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.5092      1.00000
      2       8.9479      1.00000
      3      13.2832      0.64956
      4      18.1040      0.00000
      5      21.3508      0.00000
      6      21.6662      0.00000
      7      23.6760      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1345      1.00000
      2      13.6571      0.00000
      3      14.1818      0.00000
      4      19.6186      0.00000
      5      21.9349      0.00000
      6      23.0804      0.00000
      7      23.5456      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.9498      1.00000
      2      14.1043      0.00000
      3      14.1044      0.00000
      4      14.6836      0.00000
      5      15.7086      0.00000
      6      18.1093      0.00000
      7      29.0414      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.3331      1.00000
      2       9.9881      1.00000
      3      12.2399      1.00000
      4      13.4500      0.02420
      5      16.0054      0.00000
      6      19.4446      0.00000
      7      28.0430      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.1296      1.00000
      2       5.7420      1.00000
      3      10.2442      1.00000
      4      13.5706      0.00012
      5      16.2175      0.00000
      6      23.3985      0.00000
      7      26.4178      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.1151      1.00000
      2       4.4882      1.00000
      3       9.0298      1.00000
      4      14.4581      0.00000
      5      17.2118      0.00000
      6      25.3574      0.00000
      7      26.9519      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.6056      1.00000
      2       8.1529      1.00000
      3       8.9871      1.00000
      4      16.0693      0.00000
      5      18.9963      0.00000
      6      24.8438      0.00000
      7      25.3926      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.0198      1.00000
      2       9.0934      1.00000
      3      12.5378      1.00000
      4      12.5379      1.00000
      5      13.9657      0.00000
      6      16.2023      0.00000
      7      31.9482      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.1381      1.00000
      2       6.7299      1.00000
      3       8.9750      1.00000
      4      12.4049      1.00000
      5      14.8198      0.00000
      6      18.4032      0.00000
      7      31.0058      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       4.7897      1.00000
      2       4.8760      1.00000
      3       5.8974      1.00000
      4      13.0506      0.99988
      5      15.6470      0.00000
      6      22.9897      0.00000
      7      29.3463      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       3.6647      1.00000
      2       4.4130      1.00000
      3      12.0136      1.00000
      4      12.0137      1.00000
      5      13.3790      0.16592
      6      15.6356      0.00000
      7      33.5291      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.3608      1.00000
      2      10.9263      1.00000
      3      11.5994      1.00000
      4      15.5532      0.00000
      5      19.9466      0.00000
      6      20.8636      0.00000
      7      24.6458      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.1698      1.00000
      2       6.7180      1.00000
      3      11.1410      1.00000
      4      13.4180      0.06408
      5      20.1669      0.00000
      6      22.3785      0.00000
      7      24.5539      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       2.5432      1.00000
      2       3.2235      1.00000
      3      11.4910      1.00000
      4      12.2690      1.00000
      5      20.3734      0.00000
      6      21.5896      0.00000
      7      27.4879      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.5589      1.00000
      2       9.2642      1.00000
      3       9.3600      1.00000
      4      10.4186      1.00000
      5      18.3279      0.00000
      6      19.4437      0.00000
      7      27.1567      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.2581      1.00000
      2       5.5783      1.00000
      3       7.9071      1.00000
      4      10.2090      1.00000
      5      19.2256      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       2.2754      1.00000
      2       6.4750      1.00000
      3       7.3187      1.00000
      4      11.4004      1.00000
      5      20.3812      0.00000
      6      24.3062      0.00000
      7      24.8679      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       4.2272      1.00000
      2       4.9565      1.00000
      3       8.7068      1.00000
      4       9.5963      1.00000
      5      17.7708      0.00000
      6      18.9587      0.00000
      7      30.4805      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       5.9138      1.00000
      2       5.9138      1.00000
      3       6.0788      1.00000
      4       7.4753      1.00000
      5      23.0542      0.00000
      6      23.8064      0.00000
      7      23.8064      0.00000
 Fermi energy:         5.5966343103

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.0875      1.00000
      2      21.9336      0.00000
      3      21.9338      0.00000
      4      21.9338      0.00000
      5      23.1619      0.00000
      6      23.1622      0.00000
      7      23.1622      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6405      1.00000
      2      17.5936      0.00000
      3      20.7633      0.00000
      4      20.7636      0.00000
      5      24.1958      0.00000
      6      24.8046      0.00000
      7      24.8051      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.3063      1.00000
      2      12.4404      0.00000
      3      19.8060      0.00000
      4      19.8062      0.00000
      5      23.9974      0.00000
      6      24.5924      0.00000
      7      24.5935      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.8952      1.00000
      2       7.8591      0.00000
      3      19.4621      0.00000
      4      19.4622      0.00000
      5      22.8765      0.00000
      6      22.8774      0.00000
      7      24.0206      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       3.5814      1.00000
      2       4.3687      1.00000
      3      19.4518      0.00000
      4      19.4519      0.00000
      5      22.1389      0.00000
      6      22.1398      0.00000
      7      24.1639      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.4916      1.00000
      2      18.9569      0.00000
      3      18.9570      0.00000
      4      20.6070      0.00000
      5      20.7886      0.00000
      6      25.4147      0.00000
      7      26.9202      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.4535      1.00000
      2      14.4397      0.00000
      3      17.7909      0.00000
      4      19.3237      0.00000
      5      21.3518      0.00000
      6      23.9317      0.00000
      7      27.7330      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.4596      1.00000
      2       9.6735      0.00000
      3      17.3791      0.00000
      4      17.8848      0.00000
      5      20.3907      0.00000
      6      26.1435      0.00000
      7      26.1645      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       3.1869      1.00000
      2       5.6175      0.38406
      3      16.4718      0.00000
      4      17.7140      0.00000
      5      20.5251      0.00000
      6      24.6392      0.00000
      7      26.5399      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.1999      1.00000
      2       6.8708      0.00000
      3      15.6241      0.00000
      4      18.7520      0.00000
      5      21.6783      0.00000
      6      23.8698      0.00000
      7      26.1614      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.2743      1.00000
      2      11.1915      0.00000
      3      15.5236      0.00000
      4      20.3183      0.00000
      5      23.6281      0.00000
      6      24.0620      0.00000
      7      25.8171      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8979      1.00000
      2      15.9228      0.00000
      3      16.4117      0.00000
      4      21.7792      0.00000
      5      24.3413      0.00000
      6      25.2370      0.00000
      7      25.8382      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.7144      1.00000
      2      16.3726      0.00000
      3      16.3727      0.00000
      4      16.8544      0.00000
      5      17.9774      0.00000
      6      20.3816      0.00000
      7      31.3212      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.9010      1.00000
      2      12.2278      0.00000
      3      14.4661      0.00000
      4      15.7175      0.00000
      5      18.2630      0.00000
      6      21.6853      0.00000
      7      30.4161      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.3611      1.00000
      2       7.9813      0.00000
      3      12.4778      0.00000
      4      15.8368      0.00000
      5      18.4583      0.00000
      6      25.6417      0.00000
      7      28.7789      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       4.3422      1.00000
      2       6.7324      0.00000
      3      11.2651      0.00000
      4      16.7219      0.00000
      5      19.4489      0.00000
      6      27.7117      0.00000
      7      29.1410      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.6277      1.00000
      2      10.4059      0.00000
      3      11.2118      0.00000
      4      18.3239      0.00000
      5      21.2400      0.00000
      6      27.1712      0.00000
      7      27.8070      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.2136      1.00000
      2      11.3135      0.00000
      3      14.8055      0.00000
      4      14.8057      0.00000
      5      16.2227      0.00000
      6      18.4043      0.00000
      7      34.4338      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       4.3707      1.00000
      2       8.9497      0.00000
      3      11.2336      0.00000
      4      14.6720      0.00000
      5      17.0574      0.00000
      6      20.6310      0.00000
      7      33.4093      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       7.0346      0.00000
      2       7.0707      0.00000
      3       8.1648      0.00000
      4      15.3173      0.00000
      5      17.8775      0.00000
      6      25.2352      0.00000
      7      31.7019      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       5.9067      0.00001
      2       6.6301      0.00000
      3      14.2806      0.00000
      4      14.2807      0.00000
      5      15.6333      0.00000
      6      17.8277      0.00000
      7      36.0243      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.1259      1.00000
      2      13.1860      0.00000
      3      13.8223      0.00000
      4      17.7935      0.00000
      5      22.2318      0.00000
      6      23.1131      0.00000
      7      26.9681      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       2.0631      1.00000
      2       8.9592      0.00000
      3      13.3712      0.00000
      4      15.6764      0.00000
      5      22.4223      0.00000
      6      24.6519      0.00000
      7      26.8520      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       4.7527      1.00000
      2       5.4853      0.94230
      3      13.6964      0.00000
      4      14.5543      0.00000
      5      22.6045      0.00000
      6      23.9010      0.00000
      7      29.7192      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.7918      1.00000
      2      11.5197      0.00000
      3      11.5472      0.00000
      4      12.7068      0.00000
      5      20.6002      0.00000
      6      21.6618      0.00000
      7      29.4807      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       5.4861      0.94098
      2       7.8161      0.00000
      3      10.1396      0.00000
      4      12.4704      0.00000
      5      21.4729      0.00000
      6      25.4603      0.00000
      7      28.1358      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.5051      1.00000
      2       8.7239      0.00000
      3       9.5432      0.00000
      4      13.6577      0.00000
      5      22.6233      0.00000
      6      26.5975      0.00000
      7      27.1508      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       6.4705      0.00000
      2       7.1660      0.00000
      3      10.9610      0.00000
      4      11.8517      0.00000
      5      20.0387      0.00000
      6      21.1719      0.00000
      7      32.8209      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       8.1614      0.00000
      2       8.1614      0.00000
      3       8.2408      0.00000
      4       9.7754      0.00000
      5      25.2513      0.00000
      6      26.0934      0.00000
      7      26.0934      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
 18.079  25.220   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.220  35.188   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.138  -0.000  -0.000   7.709  -0.000  -0.000
 -0.000  -0.000  -0.000   4.138  -0.000  -0.000   7.709  -0.000
  0.000   0.000  -0.000  -0.000   4.138  -0.000  -0.000   7.709
  0.000   0.000   7.709  -0.000  -0.000  14.373  -0.000  -0.000
 -0.000  -0.000  -0.000   7.709  -0.000  -0.000  14.373  -0.000
  0.000   0.000  -0.000  -0.000   7.709  -0.000  -0.000  14.373
 pseudopotential strength for first ion, spin component:           2
 17.849  24.902   0.000  -0.000   0.000   0.000  -0.000   0.000
 24.902  34.746   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.041  -0.000  -0.000   7.528  -0.000  -0.000
 -0.000  -0.000  -0.000   4.041  -0.000  -0.000   7.528  -0.000
  0.000   0.000  -0.000  -0.000   4.041  -0.000  -0.000   7.528
  0.000   0.000   7.528  -0.000  -0.000  14.034  -0.000  -0.000
 -0.000  -0.000  -0.000   7.528  -0.000  -0.000  14.034  -0.000
  0.000   0.000  -0.000  -0.000   7.528  -0.000  -0.000  14.034
 total augmentation occupancy for first ion, spin component:           1
  5.451  -2.390  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -2.390   1.467   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   2.386  -0.000   0.000  -0.565  -0.000   0.000
  0.000   0.000   0.000   2.386  -0.000  -0.000  -0.565   0.000
 -0.000   0.000   0.000  -0.000   2.386  -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
  2.419  -1.420   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -1.420   1.048   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 EDIFF was not reached (unconverged)  ----------------------------


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




 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.795   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    0.0178: real time    0.0178
    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     2.26997     2.26997     2.26997
  Ewald     -45.14259   -45.14259   -45.14259    -0.00000     0.00000    -0.00000
  Hartree     0.18177     0.18177     0.18177    -0.00000    -0.00000    -0.00000
  E(xc)     -13.17887   -13.17886   -13.17887     0.00004     0.00004     0.00004
  Local      -5.67870    -5.67871    -5.67870     0.00003     0.00003     0.00003
  n-local    39.52202    36.65486    38.43951    -0.85808     0.60911     1.09376
  augment    -6.02312    -6.02312    -6.02312    -0.00006    -0.00006    -0.00006
  Kinetic    24.74000    38.82378    32.47498     8.28962    -4.45952    -7.94833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.64685     2.64685     2.64685     0.00000     0.00000     0.00000
  in kB     285.96062   285.96062   285.96062     0.00000     0.00000     0.00000
  external pressure =      285.96 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
 -----------------------------------------------------------------------------------------------
   -.514E-12 -.510E-12 -.673E-14   -.420E-16 0.139E-15 -.193E-15   -.754E-25 0.514E-25 -.431E-26   0.149E-15 0.817E-16 0.121E-16
 -----------------------------------------------------------------------------------------------
   -.514E-12 -.510E-12 -.673E-14   -.420E-16 0.139E-15 -.193E-15   -.754E-25 0.514E-25 -.431E-26   0.149E-15 0.817E-16 0.121E-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  =        -1.38713455 eV

  energy  without entropy=       -1.38163060  energy(sigma->0) =       -1.38438257



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


    POTLOK:  cpu time    0.0080: real time    0.0080


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


 stress matrix after NEB project (eV)
      2.64685      0.00000      0.00000
      0.00000      2.64685      0.00000
     -0.00000      0.00000      2.64685
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    4.584480    2.646851
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.612E-60   g(Stress)= 0.203E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.0115: real time    0.0115
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.6574: real time    0.6575


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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0279: real time    0.0279
       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    0.0381: real time    0.0381

 eigenvalue-minimisations  :   847
 total energy-change (2. order) :-0.1862346E+00  (-0.6335193E-01)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2446569 magnetization      -0.0886053

 Broyden mixing:
  rms(total) = 0.72560E-01    rms(broyden)= 0.72534E-01
  rms(prec ) = 0.22262E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.53173439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.50508204
  PAW double counting   =       329.17166624     -311.59468338
  entropy T*S    EENTRO =        -0.00514023
  eigenvalues    EBANDS =        16.78156199
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.57336915 eV

  energy without entropy =       -1.56822892  energy(sigma->0) =       -1.57079903


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




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


    POTLOK:  cpu time    0.0058: real time    0.0058
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0314: real time    0.0314
       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    0.0417: real time    0.0417

 eigenvalue-minimisations  :   959
 total energy-change (2. order) : 0.8996934E-02  (-0.7866994E-03)
 number of electron       4.0000009 magnetization       2.0000004
 augmentation part       -0.2431641 magnetization      -0.0901869

 Broyden mixing:
  rms(total) = 0.40141E-01    rms(broyden)= 0.40139E-01
  rms(prec ) = 0.13192E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9490
  0.9490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.59914468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.50127093
  PAW double counting   =       306.67638875     -289.09948979
  entropy T*S    EENTRO =        -0.00509934
  eigenvalues    EBANDS =        16.85420111
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56437221 eV

  energy without entropy =       -1.55927287  energy(sigma->0) =       -1.56182254


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.0291: real time    0.0291
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0013: real time    0.0014
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0392: real time    0.0392

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2357116E-02  (-0.1313344E-02)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2413991 magnetization      -0.0875439

 Broyden mixing:
  rms(total) = 0.27536E-01    rms(broyden)= 0.27536E-01
  rms(prec ) = 0.29293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1880
  1.6846  0.6914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.69978272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52524175
  PAW double counting   =       281.03596595     -263.45377918
  entropy T*S    EENTRO =        -0.00514240
  eigenvalues    EBANDS =        16.97592234
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56201510 eV

  energy without entropy =       -1.55687269  energy(sigma->0) =       -1.55944390


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0262: real time    0.0262
       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    0.0363: real time    0.0363

 eigenvalue-minimisations  :   847
 total energy-change (2. order) :-0.2458786E-03  (-0.6672315E-04)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411525 magnetization      -0.0880106

 Broyden mixing:
  rms(total) = 0.10576E-01    rms(broyden)= 0.10576E-01
  rms(prec ) = 0.10821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1282
  1.8991  0.8509  0.6347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70726803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52385228
  PAW double counting   =       283.62877946     -266.04662516
  entropy T*S    EENTRO =        -0.00513296
  eigenvalues    EBANDS =        16.98179532
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56226098 eV

  energy without entropy =       -1.55712802  energy(sigma->0) =       -1.55969450


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0341: real time    0.0341
       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    0.0444: real time    0.0444

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1460049E-04  (-0.1694715E-05)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411487 magnetization      -0.0880776

 Broyden mixing:
  rms(total) = 0.65425E-02    rms(broyden)= 0.65425E-02
  rms(prec ) = 0.67842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  2.0003  2.0003  0.7734  0.6352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70771185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52350296
  PAW double counting   =       287.44055599     -269.85656341
  entropy T*S    EENTRO =        -0.00513133
  eigenvalues    EBANDS =        16.98006452
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56224638 eV

  energy without entropy =       -1.55711504  energy(sigma->0) =       -1.55968071


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0297: real time    0.0297
       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    0.0396: real time    0.0396

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1020967E-04  (-0.1670963E-06)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411282 magnetization      -0.0880652

 Broyden mixing:
  rms(total) = 0.12885E-02    rms(broyden)= 0.12885E-02
  rms(prec ) = 0.12934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4489
  2.6827  2.3606  0.8910  0.6856  0.6245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70900599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52424336
  PAW double counting   =       295.53136402     -277.94447097
  entropy T*S    EENTRO =        -0.00513218
  eigenvalues    EBANDS =        16.97920964
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56223617 eV

  energy without entropy =       -1.55710399  energy(sigma->0) =       -1.55967008


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




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


    POTLOK:  cpu time    0.0058: real time    0.0058
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0315: real time    0.0315
       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    0.0420: real time    0.0420

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.1042324E-05  (-0.2435639E-06)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411372 magnetization      -0.0880476

 Broyden mixing:
  rms(total) = 0.19842E-03    rms(broyden)= 0.19839E-03
  rms(prec ) = 0.19985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3434
  2.6481  2.3155  0.9785  0.8302  0.6528  0.6352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70914837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52428804
  PAW double counting   =       295.44866144     -277.86176801
  entropy T*S    EENTRO =        -0.00513248
  eigenvalues    EBANDS =        16.97939558
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56223721 eV

  energy without entropy =       -1.55710473  energy(sigma->0) =       -1.55967097


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0353: real time    0.0353
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0468: real time    0.0468

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.1537158E-06  (-0.9433923E-08)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411362 magnetization      -0.0880506

 Broyden mixing:
  rms(total) = 0.50604E-04    rms(broyden)= 0.50492E-04
  rms(prec ) = 0.53581E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3219
  2.6178  2.3121  1.3627  0.9111  0.7772  0.6364  0.6364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70914789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52426709
  PAW double counting   =       295.22967773     -277.64288136
  entropy T*S    EENTRO =        -0.00513237
  eigenvalues    EBANDS =        16.97947095
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56223736 eV

  energy without entropy =       -1.55710499  energy(sigma->0) =       -1.55967118


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0311: real time    0.0311
       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    0.0410: real time    0.0410

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.4877671E-07  (-0.7264704E-09)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411358 magnetization      -0.0880502

 Broyden mixing:
  rms(total) = 0.27152E-04    rms(broyden)= 0.26944E-04
  rms(prec ) = 0.28526E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3673
  2.5824  2.3589  2.1880  0.9541  0.8586  0.7359  0.6205  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70914795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52426220
  PAW double counting   =       295.21002958     -277.62325391
  entropy T*S    EENTRO =        -0.00513239
  eigenvalues    EBANDS =        16.97948679
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56223741 eV

  energy without entropy =       -1.55710503  energy(sigma->0) =       -1.55967122


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0255: real time    0.0255
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0360: real time    0.0360

 eigenvalue-minimisations  :   777
 total energy-change (2. order) :-0.2363237E-08  (-0.1611092E-09)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411359 magnetization      -0.0880502

 Broyden mixing:
  rms(total) = 0.53014E-05    rms(broyden)= 0.41041E-05
  rms(prec ) = 0.48168E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3118
  2.5843  2.4342  2.2544  0.9664  0.8618  0.7608  0.6224  0.6224  0.6994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70914592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52426394
  PAW double counting   =       295.22499928     -277.63822879
  entropy T*S    EENTRO =        -0.00513239
  eigenvalues    EBANDS =        16.97949167
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56223741 eV

  energy without entropy =       -1.55710503  energy(sigma->0) =       -1.55967122


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0275: real time    0.0275

 eigenvalue-minimisations  :   553
 total energy-change (2. order) :-0.7882761E-09  (-0.1505144E-10)
 number of electron       4.0000009 magnetization       2.0000003
 augmentation part       -0.2411359 magnetization      -0.0880502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.10457845
  Ewald energy   TEWEN  =      -132.05531237
  -Hartree energ DENC   =        -0.70914656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.52426426
  PAW double counting   =       295.22747243     -277.64070213
  entropy T*S    EENTRO =        -0.00513238
  eigenvalues    EBANDS =        16.97949282
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56223742 eV

  energy without entropy =       -1.55710503  energy(sigma->0) =       -1.55967122


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -81.0219



 E-fermi :   4.9565     XC(G=0): -10.6031     alpha+bet :-14.9948

 Fermi energy:        12.1143322865

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5789      1.00000
      2      17.9737      0.00000
      3      17.9738      0.00000
      4      17.9738      0.00000
      5      19.5661      0.00000
      6      19.5661      0.00000
      7      19.5661      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1542      1.00000
      2      14.0707      0.00000
      3      16.9811      0.00000
      4      16.9812      0.00000
      5      20.4711      0.00000
      6      20.9920      0.00000
      7      20.9921      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8875      1.00000
      2       9.2056      1.00000
      3      16.0732      0.00000
      4      16.0733      0.00000
      5      20.2959      0.00000
      6      20.8306      0.00000
      7      20.8309      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8012      1.00000
      2       4.8605      1.00000
      3      15.7106      0.00000
      4      15.7107      0.00000
      5      19.2615      0.00000
      6      19.2616      0.00000
      7      20.2800      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.6419      1.00000
      2       1.6525      1.00000
      3      15.6682      0.00000
      4      15.6683      0.00000
      5      18.5966      0.00000
      6      18.5968      0.00000
      7      20.3685      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0127      1.00000
      2      15.3129      0.00000
      3      15.3130      0.00000
      4      16.6847      0.00000
      5      17.4238      0.00000
      6      21.7174      0.00000
      7      22.9628      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0269      1.00000
      2      11.0968      1.00000
      3      14.2089      0.00000
      4      15.5931      0.00000
      5      17.8481      0.00000
      6      20.2506      0.00000
      7      23.7861      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.2120      1.00000
      2       6.5804      1.00000
      3      13.8107      0.00000
      4      14.2305      0.00000
      5      16.9948      0.00000
      6      22.2384      0.00000
      7      22.3020      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.3489      1.00000
      2       2.7571      1.00000
      3      12.9421      0.00000
      4      14.1158      0.00000
      5      17.0731      0.00000
      6      20.8739      0.00000
      7      22.6089      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.5684      1.00000
      2       3.9284      1.00000
      3      12.1663      0.23109
      4      15.0745      0.00000
      5      18.1353      0.00000
      6      20.1699      0.00000
      7      22.2970      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.9079      1.00000
      2       8.0248      1.00000
      3      12.0822      0.67529
      4      16.5079      0.00000
      5      19.9597      0.00000
      6      20.3936      0.00000
      7      21.9973      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4490      1.00000
      2      12.5778      0.00000
      3      12.8573      0.00000
      4      17.8146      0.00000
      5      20.6837      0.00000
      6      21.4318      0.00000
      7      21.9840      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3245      1.00000
      2      12.8685      0.00000
      3      12.8685      0.00000
      4      13.1764      0.00000
      5      14.7953      0.00000
      6      16.9022      0.00000
      7      27.1437      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.7904      1.00000
      2       8.9780      1.00000
      3      11.0688      1.00000
      4      12.2442      0.03314
      5      14.9609      0.00000
      6      18.0415      0.00000
      7      26.3266      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.5377      1.00000
      2       4.9719      1.00000
      3       9.1999      1.00000
      4      12.3537      0.00036
      5      15.1046      0.00000
      6      21.7993      0.00000
      7      24.7854      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.4447      1.00000
      2       3.8205      1.00000
      3       8.0499      1.00000
      4      13.1875      0.00000
      5      16.0276      0.00000
      6      23.7736      0.00000
      7      25.1309      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.1041      1.00000
      2       7.3706      1.00000
      3       7.9112      1.00000
      4      14.6899      0.00000
      5      17.7177      0.00000
      6      23.2141      0.00000
      7      23.9669      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.5415      1.00000
      2       8.0425      1.00000
      3      11.3779      1.00000
      4      11.3779      1.00000
      5      13.1412      0.00000
      6      14.8890      0.00000
      7      30.1384      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.5106      1.00000
      2       5.7907      1.00000
      3       8.1168      1.00000
      4      11.2499      1.00000
      5      13.7892      0.00000
      6      17.0212      0.00000
      7      29.1703      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.8720      1.00000
      2       4.1695      1.00000
      3       5.2136      1.00000
      4      11.8610      0.99983
      5      14.5416      0.00000
      6      21.4173      0.00000
      7      27.5179      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       3.0968      1.00000
      2       3.4874      1.00000
      3      10.8780      1.00000
      4      10.8780      1.00000
      5      12.5844      0.00000
      6      14.3144      0.00000
      7      31.6261      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7664      1.00000
      2       9.9977      1.00000
      3      10.3811      1.00000
      4      14.2299      0.00000
      5      18.6744      0.00000
      6      19.3790      0.00000
      7      23.0769      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.6914      1.00000
      2       5.9066      1.00000
      3      10.0223      1.00000
      4      12.2808      0.00927
      5      18.7681      0.00000
      6      20.8952      0.00000
      7      22.9716      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.7545      1.00000
      2       2.7127      1.00000
      3      10.2758      1.00000
      4      11.2819      1.00000
      5      18.9061      0.00000
      6      20.2219      0.00000
      7      25.6435      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.0047      1.00000
      2       8.1507      1.00000
      3       8.4198      1.00000
      4       9.5350      1.00000
      5      17.1330      0.00000
      6      17.9491      0.00000
      7      25.4706      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.5417      1.00000
      2       4.8157      1.00000
      3       6.9823      1.00000
      4       9.2630      1.00000
      5      17.8759      0.00000
      6      21.6235      0.00000
      7      24.2181      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.6152      1.00000
      2       5.7744      1.00000
      3       6.3252      1.00000
      4      10.3756      1.00000
      5      18.9423      0.00000
      6      22.8082      0.00000
      7      23.2079      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       3.6332      1.00000
      2       3.9692      1.00000
      3       7.8900      1.00000
      4       8.6184      1.00000
      5      16.6019      0.00000
      6      17.4740      0.00000
      7      28.6163      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       4.8414      1.00000
      2       5.2399      1.00000
      3       5.2399      1.00000
      4       6.7979      1.00000
      5      21.3267      0.00000
      6      22.3341      0.00000
      7      22.3341      0.00000
 Fermi energy:         4.9564749330

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3962      1.00000
      2      20.0810      0.00000
      3      20.0811      0.00000
      4      20.0811      0.00000
      5      21.9027      0.00000
      6      21.9027      0.00000
      7      21.9027      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.9721      1.00000
      2      16.2589      0.00000
      3      19.1469      0.00000
      4      19.1470      0.00000
      5      22.6145      0.00000
      6      23.2688      0.00000
      7      23.2690      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.7072      1.00000
      2      11.3915      0.00000
      3      18.2450      0.00000
      4      18.2451      0.00000
      5      22.3761      0.00000
      6      23.1396      0.00000
      7      23.1403      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.3757      1.00000
      2       7.0464      0.00000
      3      17.8679      0.00000
      4      17.8680      0.00000
      5      21.5971      0.00000
      6      21.5976      0.00000
      7      22.3360      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.7922      1.00000
      2       3.8640      1.00000
      3      17.8116      0.00000
      4      17.8116      0.00000
      5      20.9470      0.00000
      6      20.9475      0.00000
      7      22.4091      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.8308      1.00000
      2      17.5095      0.00000
      3      17.5096      0.00000
      4      18.7646      0.00000
      5      19.6740      0.00000
      6      24.0464      0.00000
      7      25.2115      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8464      1.00000
      2      13.2839      0.00000
      3      16.4100      0.00000
      4      17.7053      0.00000
      5      20.0934      0.00000
      6      22.5044      0.00000
      7      25.9899      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.0340      1.00000
      2       8.7651      0.00000
      3      16.0095      0.00000
      4      16.3632      0.00000
      5      19.2578      0.00000
      6      24.3667      0.00000
      7      24.6016      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       2.5163      1.00000
      2       4.9506      0.53327
      3      15.1026      0.00000
      4      16.3066      0.00000
      5      19.3098      0.00000
      6      23.1786      0.00000
      7      24.6906      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1       1.6054      1.00000
      2       6.1160      0.00000
      3      14.3405      0.00000
      4      17.2510      0.00000
      5      20.3622      0.00000
      6      22.4843      0.00000
      7      24.3803      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.7289      1.00000
      2      10.2106      0.00000
      3      14.2623      0.00000
      4      18.6563      0.00000
      5      22.1890      0.00000
      6      22.7311      0.00000
      7      24.0915      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.2679      1.00000
      2      14.7830      0.00000
      3      15.0239      0.00000
      4      19.9195      0.00000
      5      23.0235      0.00000
      6      23.5432      0.00000
      7      24.2224      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.1448      1.00000
      2      15.0742      0.00000
      3      15.0743      0.00000
      4      15.2776      0.00000
      5      17.0091      0.00000
      6      19.1479      0.00000
      7      29.3691      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.3873      1.00000
      2      11.1544      0.00000
      3      13.2359      0.00000
      4      14.4501      0.00000
      5      17.1741      0.00000
      6      20.2390      0.00000
      7      28.6359      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.7104      1.00000
      2       7.1557      0.00000
      3      11.3753      0.00000
      4      14.5580      0.00000
      5      17.3033      0.00000
      6      23.9911      0.00000
      7      27.0869      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       3.6098      1.00000
      2       6.0133      0.00000
      3      10.2285      0.00000
      4      15.3880      0.00000
      5      18.2220      0.00000
      6      26.0700      0.00000
      7      27.2679      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.0721      1.00000
      2       9.5680      0.00000
      3      10.0782      0.00000
      4      16.8785      0.00000
      5      19.9177      0.00000
      6      25.4939      0.00000
      7      26.3145      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.6350      1.00000
      2      10.1975      0.00000
      3      13.5852      0.00000
      4      13.5852      0.00000
      5      15.3440      0.00000
      6      17.0648      0.00000
      7      32.5567      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       3.6845      1.00000
      2       7.9477      0.00000
      3      10.3244      0.00000
      4      13.4566      0.00000
      5      15.9803      0.00000
      6      19.2056      0.00000
      7      31.5106      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       5.9979      0.00000
      2       6.3605      0.00000
      3       7.4341      0.00000
      4      14.0665      0.00000
      5      16.7289      0.00000
      6      23.6121      0.00000
      7      29.8164      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       5.2855      0.00000
      2       5.6392      0.00000
      3      13.0851      0.00000
      4      13.0852      0.00000
      5      14.7847      0.00000
      6      16.4775      0.00000
      7      34.0559      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.5874      1.00000
      2      12.1999      0.00000
      3      12.5420      0.00000
      4      16.4086      0.00000
      5      20.8972      0.00000
      6      21.5917      0.00000
      7      25.3397      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.4840      1.00000
      2       8.0916      0.00000
      3      12.1923      0.00000
      4      14.4840      0.00000
      5      20.9718      0.00000
      6      23.1120      0.00000
      7      25.2170      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       3.9018      1.00000
      2       4.9243      0.67547
      3      12.4241      0.00000
      4      13.5099      0.00000
      5      21.0907      0.00000
      6      22.4725      0.00000
      7      27.8231      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.1801      1.00000
      2      10.2773      0.00000
      3      10.6192      0.00000
      4      11.7711      0.00000
      5      19.3461      0.00000
      6      20.1273      0.00000
      7      27.7346      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       4.7066      0.99980
      2       6.9979      0.00000
      3       9.1601      0.00000
      4      11.4750      0.00000
      5      20.0701      0.00000
      6      23.8156      0.00000
      7      26.4754      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       3.7841      1.00000
      2       7.9686      0.00000
      3       8.4936      0.00000
      4      12.5808      0.00000
      5      21.1324      0.00000
      6      25.0365      0.00000
      7      25.4415      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       5.8230      0.00000
      2       6.1108      0.00000
      3      10.0886      0.00000
      4      10.8274      0.00000
      5      18.8113      0.00000
      6      19.6466      0.00000
      7      30.9287      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       6.9403      0.00000
      2       7.4332      0.00000
      3       7.4332      0.00000
      4       9.0491      0.00000
      5      23.4817      0.00000
      6      24.5599      0.00000
      7      24.5599      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  35.402   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
  5.030  -2.101   0.000   0.000   0.000   0.000  -0.000   0.000
 -2.101   1.286   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   2.228   0.000   0.000  -0.512   0.000   0.000
  0.000   0.000   0.000   2.228  -0.000   0.000  -0.512   0.000
  0.000   0.000   0.000  -0.000   2.228   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
  2.317  -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   1.551



 magnetization (x)

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

    CHARGE:  cpu time    0.0015: real time    0.0015
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0042: real time    0.0043
    STRESS:  cpu time    0.0156: real time    0.0156
    FORCOR:  cpu time    0.0055: real time    0.0055
    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     2.10458     2.10458     2.10458
  Ewald     -44.01844   -44.01844   -44.01844     0.00000    -0.00000    -0.00000
  Hartree     0.23638     0.23638     0.23638    -0.00000    -0.00000    -0.00000
  E(xc)     -12.94719   -12.94718   -12.94719     0.00003     0.00003     0.00003
  Local      -6.36610    -6.36610    -6.36610     0.00003     0.00003     0.00004
  n-local    39.33078    36.85611    38.50310    -0.75315     0.59864     0.93238
  augment    -6.09799    -6.09799    -6.09799    -0.00007    -0.00007    -0.00007
  Kinetic    24.07787    37.20354    31.27810     7.79101    -4.18407    -7.55793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.99442     1.99442     1.99442     0.00000    -0.00000    -0.00000
  in kB     199.77357   199.77357   199.77357     0.00000    -0.00000    -0.00000
  external pressure =      199.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       16.00
      direct lattice vectors                 reciprocal lattice vectors
     1.999799534  1.999799534  0.000000000     0.250025061  0.250025061 -0.250025061
     0.000000000  1.999799534  1.999799534    -0.250025061  0.250025061  0.250025061
     1.999799534  0.000000000  1.999799534     0.250025061 -0.250025061  0.250025061

  length of vectors
     2.828143624  2.828143624  2.828143624     0.433056108  0.433056108  0.433056108


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.606E-12 -.607E-12 -.133E-14   0.150E-16 0.142E-15 0.545E-16   -.159E-26 0.854E-27 -.783E-27   0.143E-15 0.170E-15 -.933E-16
 -----------------------------------------------------------------------------------------------
   -.606E-12 -.607E-12 -.133E-14   0.150E-16 0.142E-15 0.545E-16   -.159E-26 0.854E-27 -.783E-27   0.143E-15 0.170E-15 -.933E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19998      0.19998      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  =        -1.56223742 eV

  energy  without entropy=       -1.55710503  energy(sigma->0) =       -1.55967122

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1751029E+00-0.175E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3372458E+01 0.337E+01


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


    POTLOK:  cpu time    0.0078: real time    0.0078


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


 stress matrix after NEB project (eV)
      1.99442      0.00000     -0.00000
      0.00000      1.99442     -0.00000
      0.00000     -0.00000      1.99442
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    3.454438    1.994421
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.276E-60   g(Stress)= 0.115E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4004
 eigenvalue spectrum of G is  4.4004


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


    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    0.0008: real time    0.0008
     LOOP+:  cpu time    0.4749: real time    0.4749


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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0277: real time    0.0278
       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    0.0376: real time    0.0376

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.4561050E+00  (-0.6899727E+00)
 number of electron       4.0000011 magnetization       2.0000002
 augmentation part       -0.2708027 magnetization      -0.0672764

 Broyden mixing:
  rms(total) = 0.21959E+00    rms(broyden)= 0.21938E+00
  rms(prec ) = 0.75159E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -0.65378526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15402932
  PAW double counting   =       295.22733710     -277.64056714
  entropy T*S    EENTRO =        -0.00329312
  eigenvalues    EBANDS =         7.24206767
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.01834246 eV

  energy without entropy =       -2.01504934  energy(sigma->0) =       -2.01669590


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0284: real time    0.0284
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0381: real time    0.0381

 eigenvalue-minimisations  :   903
 total energy-change (2. order) : 0.1157669E+00  (-0.8215441E-02)
 number of electron       4.0000010 magnetization       2.0000004
 augmentation part       -0.2638824 magnetization      -0.0721587

 Broyden mixing:
  rms(total) = 0.12245E+00    rms(broyden)= 0.12244E+00
  rms(prec ) = 0.43662E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0181
  1.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -0.97112498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.13000497
  PAW double counting   =       244.30799996     -226.73420048
  entropy T*S    EENTRO =        -0.00352255
  eigenvalues    EBANDS =         7.66434988
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.90257552 eV

  energy without entropy =       -1.89905297  energy(sigma->0) =       -1.90081424


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0266: real time    0.0266
       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    0.0366: real time    0.0366

 eigenvalue-minimisations  :   854
 total energy-change (2. order) : 0.3335943E-01  (-0.1443399E-01)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2562894 magnetization      -0.0646514

 Broyden mixing:
  rms(total) = 0.71782E-01    rms(broyden)= 0.71780E-01
  rms(prec ) = 0.76258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2457
  0.7069  1.7846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.53445361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15772501
  PAW double counting   =       188.86143417     -171.27686014
  entropy T*S    EENTRO =        -0.00333910
  eigenvalues    EBANDS =         8.27779998
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86921609 eV

  energy without entropy =       -1.86587699  energy(sigma->0) =       -1.86754654


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0272: real time    0.0272
       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    0.0373: real time    0.0373

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3147070E-03  (-0.5111014E-03)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554001 magnetization      -0.0658143

 Broyden mixing:
  rms(total) = 0.31954E-01    rms(broyden)= 0.31954E-01
  rms(prec ) = 0.32633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1463
  1.9112  0.9074  0.6202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.56676609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15478342
  PAW double counting   =       197.40568660     -179.82290262
  entropy T*S    EENTRO =        -0.00334257
  eigenvalues    EBANDS =         8.30864969
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86953079 eV

  energy without entropy =       -1.86618823  energy(sigma->0) =       -1.86785951


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




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


    POTLOK:  cpu time    0.0064: real time    0.0064
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0326: real time    0.0326
       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    0.0435: real time    0.0435

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) : 0.2254267E-03  (-0.8614966E-05)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554532 magnetization      -0.0658577

 Broyden mixing:
  rms(total) = 0.20546E-01    rms(broyden)= 0.20546E-01
  rms(prec ) = 0.21212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5345
  2.3382  2.3382  0.8411  0.6205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.56979708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15462844
  PAW double counting   =       207.21673858     -189.62677249
  entropy T*S    EENTRO =        -0.00334266
  eigenvalues    EBANDS =         8.30456910
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86930537 eV

  energy without entropy =       -1.86596271  energy(sigma->0) =       -1.86763404


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0277: real time    0.0277
       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    0.0382: real time    0.0382

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.9794714E-04  (-0.3533054E-05)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554299 magnetization      -0.0657082

 Broyden mixing:
  rms(total) = 0.38735E-02    rms(broyden)= 0.38735E-02
  rms(prec ) = 0.39101E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4518
  2.7024  2.3023  0.9400  0.6887  0.6255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.58010954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15608625
  PAW double counting   =       231.07478622     -213.47188255
  entropy T*S    EENTRO =        -0.00334260
  eigenvalues    EBANDS =         8.30349968
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86920742 eV

  energy without entropy =       -1.86586482  energy(sigma->0) =       -1.86753612


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0277: real time    0.0277
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0013: real time    0.0013
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0382: real time    0.0382

 eigenvalue-minimisations  :   882
 total energy-change (2. order) :-0.1509280E-04  (-0.2101489E-05)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554549 magnetization      -0.0657359

 Broyden mixing:
  rms(total) = 0.51226E-03    rms(broyden)= 0.51222E-03
  rms(prec ) = 0.53900E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3389
  2.6590  2.2704  0.9803  0.8266  0.6289  0.6683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57947503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15564059
  PAW double counting   =       229.04671759     -211.44497295
  entropy T*S    EENTRO =        -0.00334139
  eigenvalues    EBANDS =         8.30356223
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922251 eV

  energy without entropy =       -1.86588112  energy(sigma->0) =       -1.86755182


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0377: real time    0.0377
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0474: real time    0.0474

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1280935E-05  (-0.9121486E-07)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554517 magnetization      -0.0657454

 Broyden mixing:
  rms(total) = 0.11973E-03    rms(broyden)= 0.11970E-03
  rms(prec ) = 0.17851E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3342
  2.6211  2.2588  1.4533  0.9491  0.7695  0.6274  0.6599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57942889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15562427
  PAW double counting   =       228.57637357     -210.97495489
  entropy T*S    EENTRO =        -0.00334140
  eigenvalues    EBANDS =         8.30382447
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922379 eV

  energy without entropy =       -1.86588239  energy(sigma->0) =       -1.86755309


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    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    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0397: real time    0.0397

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.2071077E-06  (-0.4385891E-08)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554503 magnetization      -0.0657434

 Broyden mixing:
  rms(total) = 0.88629E-04    rms(broyden)= 0.88607E-04
  rms(prec ) = 0.10255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3699
  2.6065  2.2718  2.2477  0.9780  0.8592  0.7393  0.6282  0.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57948253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15557332
  PAW double counting   =       228.45414619     -210.85286527
  entropy T*S    EENTRO =        -0.00334143
  eigenvalues    EBANDS =         8.30396475
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922400 eV

  energy without entropy =       -1.86588257  energy(sigma->0) =       -1.86755329


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0318: real time    0.0318
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0417: real time    0.0417

 eigenvalue-minimisations  :   980
 total energy-change (2. order) : 0.2220716E-07  (-0.3112067E-08)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554508 magnetization      -0.0657432

 Broyden mixing:
  rms(total) = 0.14312E-04    rms(broyden)= 0.14179E-04
  rms(prec ) = 0.17449E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3271
  2.6261  2.4501  2.2399  1.0115  0.9010  0.7726  0.7032  0.6195  0.6195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57950699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15557687
  PAW double counting   =       228.52569794     -210.92441776
  entropy T*S    EENTRO =        -0.00334139
  eigenvalues    EBANDS =         8.30399347
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922398 eV

  energy without entropy =       -1.86588259  energy(sigma->0) =       -1.86755328


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0025: real time    0.0025
     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    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0390

 eigenvalue-minimisations  :   833
 total energy-change (2. order) :-0.2055123E-07  (-0.2881414E-09)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554511 magnetization      -0.0657428

 Broyden mixing:
  rms(total) = 0.12448E-04    rms(broyden)= 0.12297E-04
  rms(prec ) = 0.13067E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3223
  2.6650  2.4831  2.2332  1.3790  0.9616  0.8502  0.7524  0.6616  0.6184  0.6184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57951090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15557714
  PAW double counting   =       228.53085538     -210.92957033
  entropy T*S    EENTRO =        -0.00334138
  eigenvalues    EBANDS =         8.30399275
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922400 eV

  energy without entropy =       -1.86588262  energy(sigma->0) =       -1.86755331


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    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    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0362: real time    0.0362

 eigenvalue-minimisations  :   763
 total energy-change (2. order) : 0.1824495E-07  (-0.1046373E-10)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554511 magnetization      -0.0657428

 Broyden mixing:
  rms(total) = 0.57910E-05    rms(broyden)= 0.54584E-05
  rms(prec ) = 0.56666E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4123
  2.8751  2.5412  2.5412  2.2498  0.9996  0.8909  0.8028  0.7189  0.6180  0.6294
  0.6685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57951398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15557429
  PAW double counting   =       228.52708450     -210.92579876
  entropy T*S    EENTRO =        -0.00334138
  eigenvalues    EBANDS =         8.30399232
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922398 eV

  energy without entropy =       -1.86588260  energy(sigma->0) =       -1.86755329


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0199: real time    0.0199
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0304: real time    0.0304

 eigenvalue-minimisations  :   567
 total energy-change (2. order) :-0.5793652E-08  (-0.2597526E-11)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554511 magnetization      -0.0657429

 Broyden mixing:
  rms(total) = 0.20117E-05    rms(broyden)= 0.55187E-06
  rms(prec ) = 0.58725E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3776
  2.8972  2.5741  2.5741  2.2430  1.0161  0.9169  0.9169  0.7905  0.7191  0.6156
  0.6197  0.6475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57951560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15557396
  PAW double counting   =       228.52339681     -210.92211079
  entropy T*S    EENTRO =        -0.00334138
  eigenvalues    EBANDS =         8.30399331
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922399 eV

  energy without entropy =       -1.86588261  energy(sigma->0) =       -1.86755330


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0210: real time    0.0210
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0294: real time    0.0294

 eigenvalue-minimisations  :   595
 total energy-change (2. order) : 0.7178471E-09  (-0.7450691E-13)
 number of electron       4.0000010 magnetization       2.0000003
 augmentation part       -0.2554511 magnetization      -0.0657429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.64915563
  Ewald energy   TEWEN  =      -121.74600459
  -Hartree energ DENC   =        -1.57951566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.15557388
  PAW double counting   =       228.52335879     -210.92207284
  entropy T*S    EENTRO =        -0.00334138
  eigenvalues    EBANDS =         8.30399336
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.86922399 eV

  energy without entropy =       -1.86588261  energy(sigma->0) =       -1.86755330


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.7197



 E-fermi :   3.1138     XC(G=0):  -9.6179     alpha+bet :-11.7500

 Fermi energy:         8.6657108202

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2751      1.00000
      2      12.9599      0.00000
      3      12.9599      0.00000
      4      12.9603      0.00000
      5      16.1468      0.00000
      6      16.1468      0.00000
      7      16.1477      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9201      1.00000
      2      10.3142      0.00000
      3      12.4462      0.00000
      4      12.4465      0.00000
      5      16.2566      0.00000
      6      16.9964      0.00000
      7      16.9976      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8640      1.00000
      2       6.3378      1.00000
      3      11.7502      0.00000
      4      11.7504      0.00000
      5      15.8635      0.00000
      6      16.9665      0.00000
      7      16.9683      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1516      1.00000
      2       2.7303      1.00000
      3      11.3615      0.00000
      4      11.3617      0.00000
      5      15.6669      0.00000
      6      15.8268      0.00000
      7      15.8282      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.4600      1.00000
      2       0.3923      1.00000
      3      11.2533      0.00000
      4      11.2535      0.00000
      5      15.3524      0.00000
      6      15.3538      0.00000
      7      15.6220      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8016      1.00000
      2      11.3025      0.00000
      3      11.3027      0.00000
      4      11.7266      0.00000
      5      14.3750      0.00000
      6      17.9311      0.00000
      7      18.4191      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9785      1.00000
      2       7.8764      1.00000
      3      10.4231      0.00000
      4      11.1638      0.00000
      5      14.4673      0.00000
      6      16.4121      0.00000
      7      19.0513      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.4770      1.00000
      2       4.1424      1.00000
      3      10.0694      0.00000
      4      10.1287      0.00000
      5      13.8989      0.00000
      6      17.4188      0.00000
      7      18.0925      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5069      1.00000
      2       1.1128      1.00000
      3       9.2118      0.00000
      4      10.2664      0.00000
      5      13.8225      0.00000
      6      16.9612      0.00000
      7      17.5729      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.1656      1.00000
      2       1.9875      1.00000
      3       8.6736      0.45575
      4      10.9579      0.00000
      5      14.6108      0.00000
      6      16.4636      0.00000
      7      17.4038      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0505      1.00000
      2       5.3493      1.00000
      3       8.6669      0.49301
      4      11.9619      0.00000
      5      16.0770      0.00000
      6      16.7948      0.00000
      7      17.2721      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2       9.0476      0.00000
      3       9.4079      0.00000
      4      12.8013      0.00000
      5      16.8620      0.00000
      6      17.0963      0.00000
      7      17.6444      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2       8.8554      0.00365
      3       9.3475      0.00000
      4       9.3477      0.00000
      5      12.1550      0.00000
      6      13.6441      0.00000
      7      21.8448      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.1169      1.00000
      2       5.9482      1.00000
      3       7.8069      1.00000
      4       8.8243      0.01245
      5      12.0619      0.00000
      6      14.2115      0.00000
      7      21.4599      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2472      1.00000
      2       2.7991      1.00000
      3       6.2689      1.00000
      4       8.9005      0.00045
      5      12.0396      0.00000
      6      17.3085      0.00000
      7      20.1778      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.6245      1.00000
      2       2.0097      1.00000
      3       5.3224      1.00000
      4       9.5641      0.00000
      5      12.7578      0.00000
      6      19.3110      0.00000
      7      19.9547      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5668      1.00000
      2       4.8874      1.00000
      3       5.1358      1.00000
      4      10.7257      0.00000
      5      14.1718      0.00000
      6      18.7250      0.00000
      7      19.3768      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.0763      1.00000
      2       4.9748      1.00000
      3       8.1069      1.00000
      4       8.1071      1.00000
      5      10.7557      0.00000
      6      11.4478      0.00000
      7      24.9887      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.4122      1.00000
      2       3.1399      1.00000
      3       5.7154      1.00000
      4       7.9959      1.00000
      5      10.9214      0.00000
      6      13.2630      0.00000
      7      23.9507      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.8697      1.00000
      2       2.4332      1.00000
      3       3.3656      1.00000
      4       8.4967      0.99157
      5      11.4902      0.00000
      6      17.0099      0.00000
      7      22.3689      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.7153      1.00000
      2       1.5210      1.00000
      3       7.6865      1.00000
      4       7.6867      1.00000
      5      10.2848      0.00000
      6      10.8284      0.00000
      7      26.2217      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.9297      1.00000
      2       6.8961      1.00000
      3       7.3055      1.00000
      4      10.4117      0.00000
      5      15.0432      0.00000
      6      15.3650      0.00000
      7      18.6383      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.2314      1.00000
      2       3.5805      1.00000
      3       6.8764      1.00000
      4       9.0380      0.00000
      5      14.8513      0.00000
      6      16.7111      0.00000
      7      18.5358      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.5594      1.00000
      2       1.2854      1.00000
      3       6.9397      1.00000
      4       8.3806      0.99997
      5      14.8483      0.00000
      6      16.3171      0.00000
      7      20.4658      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.6416      1.00000
      2       4.8147      1.00000
      3       5.9877      1.00000
      4       6.9920      1.00000
      5      13.7481      0.00000
      6      13.8658      0.00000
      7      20.6781      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.2589      1.00000
      2       2.7052      1.00000
      3       4.4938      1.00000
      4       6.6460      1.00000
      5      14.0645      0.00000
      6      17.1703      0.00000
      7      19.6628      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.4184      1.00000
      2       3.6180      1.00000
      3       3.7906      1.00000
      4       7.5107      1.00000
      5      14.8920      0.00000
      6      18.5044      0.00000
      7      18.5763      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       1.0005      1.00000
      2       1.9774      1.00000
      3       5.5426      1.00000
      4       5.9987      1.00000
      5      13.2978      0.00000
      6      13.4048      0.00000
      7      23.3332      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.3848      1.00000
      2       3.3380      1.00000
      3       3.3380      1.00000
      4       4.8367      1.00000
      5      16.5207      0.00000
      6      18.1167      0.00000
      7      18.1169      0.00000
 Fermi energy:         3.1138086653

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2212      1.00000
      2      14.8640      0.00000
      3      14.8640      0.00000
      4      14.8646      0.00000
      5      18.3317      0.00000
      6      18.3317      0.00000
      7      18.3325      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8679      1.00000
      2      12.3095      0.00000
      3      14.3845      0.00000
      4      14.3851      0.00000
      5      18.3319      0.00000
      6      19.1454      0.00000
      7      19.1464      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.8178      1.00000
      2       8.3746      0.00000
      3      13.7066      0.00000
      4      13.7070      0.00000
      5      17.8819      0.00000
      6      19.1328      0.00000
      7      19.1344      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1205      1.00000
      2       4.7952      0.00000
      3      13.3139      0.00000
      4      13.3143      0.00000
      5      17.6563      0.00000
      6      18.0241      0.00000
      7      18.0253      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.5152      1.00000
      2       2.5169      1.00000
      3      13.2003      0.00000
      4      13.2007      0.00000
      5      17.5610      0.00000
      6      17.5622      0.00000
      7      17.5950      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7500      1.00000
      2      13.2901      0.00000
      3      13.2905      0.00000
      4      13.6215      0.00000
      5      16.5438      0.00000
      6      20.1347      0.00000
      7      20.5203      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.9313      1.00000
      2       9.8938      0.00000
      3      12.4274      0.00000
      4      13.1023      0.00000
      5      16.6044      0.00000
      6      18.5754      0.00000
      7      21.1248      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.4408      1.00000
      2       6.1929      0.00000
      3      12.0738      0.00000
      4      12.0895      0.00000
      5      16.0822      0.00000
      6      19.4320      0.00000
      7      20.2353      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1       0.4880      1.00000
      2       3.2125      0.08144
      3      11.1982      0.00000
      4      12.2591      0.00000
      5      15.9927      0.00000
      6      19.1230      0.00000
      7      19.5531      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.1489      1.00000
      2       4.0642      0.00000
      3      10.6801      0.00000
      4      12.9282      0.00000
      5      16.7634      0.00000
      6      18.6417      0.00000
      7      19.3953      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.0097      1.00000
      2       7.3909      0.00000
      3      10.6855      0.00000
      4      13.8980      0.00000
      5      18.2104      0.00000
      6      18.9907      0.00000
      7      19.2820      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      11.0265      0.00000
      3      11.4554      0.00000
      4      14.7020      0.00000
      5      18.8876      0.00000
      6      19.2813      0.00000
      7      19.7510      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.3468      1.00000
      2      10.7644      0.00000
      3      11.3686      0.00000
      4      11.3689      0.00000
      5      14.3147      0.00000
      6      15.8435      0.00000
      7      23.9006      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.0816      1.00000
      2       7.9466      0.00000
      3       9.8352      0.00000
      4      10.8499      0.00000
      5      14.2284      0.00000
      6      16.3219      0.00000
      7      23.5789      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.7613      1.00000
      2       4.8599      0.00000
      3       8.3051      0.00000
      4      10.9228      0.00000
      5      14.1941      0.00000
      6      19.3753      0.00000
      7      22.3090      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.3575      1.00000
      2       4.1047      0.00000
      3       7.3671      0.00000
      4      11.5751      0.00000
      5      14.9020      0.00000
      6      21.4470      0.00000
      7      21.9631      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.5391      1.00000
      2       6.8985      0.00000
      3       7.2187      0.00000
      4      12.7105      0.00000
      5      16.3105      0.00000
      6      20.8629      0.00000
      7      21.3771      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.0486      1.00000
      2       6.9568      0.00000
      3      10.1399      0.00000
      4      10.1402      0.00000
      5      12.9132      0.00000
      6      13.5966      0.00000
      7      27.1622      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       1.5910      1.00000
      2       5.1508      0.00000
      3       7.8077      0.00000
      4      10.0291      0.00000
      5      13.0684      0.00000
      6      15.3596      0.00000
      7      26.0823      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       2.7839      1.00000
      2       4.5242      0.00000
      3       5.4849      0.00000
      4      10.5239      0.00000
      5      13.6328      0.00000
      6      19.0838      0.00000
      7      24.4793      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.6550      1.00000
      2       3.6139      0.00000
      3       9.7225      0.00000
      4       9.7228      0.00000
      5      12.4419      0.00000
      6      12.9582      0.00000
      7      28.3901      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.8889      1.00000
      2       8.8785      0.00000
      3       9.3744      0.00000
      4      12.4078      0.00000
      5      17.1498      0.00000
      6      17.5024      0.00000
      7      20.7491      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.2078      1.00000
      2       5.6341      0.00000
      3       8.8970      0.00000
      4      11.0862      0.00000
      5      16.9577      0.00000
      6      18.7989      0.00000
      7      20.6486      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1       1.4043      1.00000
      2       3.4055      0.00002
      3       8.9412      0.00000
      4      10.4557      0.00000
      5      16.9406      0.00000
      6      18.4354      0.00000
      7      22.5035      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.3793      1.00000
      2       6.7824      0.00000
      3       8.0639      0.00000
      4       9.0944      0.00000
      5      15.8597      0.00000
      6      15.9574      0.00000
      7      22.7815      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       2.2237      1.00000
      2       4.7760      0.00000
      3       6.5575      0.00000
      4       8.7372      0.00000
      5      16.1569      0.00000
      6      19.2425      0.00000
      7      21.7760      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1       1.5704      1.00000
      2       5.6536      0.00000
      3       5.8780      0.00000
      4       9.5846      0.00000
      5      16.9759      0.00000
      6      20.5954      0.00000
      7      20.6765      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       2.9212      0.99678
      2       4.0692      0.00000
      3       7.6210      0.00000
      4       8.0946      0.00000
      5      15.4092      0.00000
      6      15.4869      0.00000
      7      25.4484      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       3.2693      0.01396
      2       5.4267      0.00000
      3       5.4267      0.00000
      4       6.9809      0.00000
      5      18.5577      0.00000
      6      20.2130      0.00000
      7      20.2132      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
 18.489  25.796   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.796  35.994   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.194  -0.000  -0.000   7.817  -0.000  -0.000
 -0.000  -0.000  -0.000   4.194  -0.000  -0.000   7.817  -0.000
  0.000   0.000  -0.000  -0.000   4.194  -0.000  -0.000   7.817
  0.000   0.000   7.817  -0.000  -0.000  14.578  -0.000  -0.000
 -0.000  -0.000  -0.000   7.817  -0.000  -0.000  14.578  -0.000
  0.000   0.000  -0.000  -0.000   7.817  -0.000  -0.000  14.578
 pseudopotential strength for first ion, spin component:           2
 18.296  25.528   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.528  35.623   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.112  -0.000  -0.000   7.664  -0.000  -0.000
 -0.000  -0.000  -0.000   4.112  -0.000  -0.000   7.664  -0.000
  0.000   0.000  -0.000  -0.000   4.112  -0.000  -0.000   7.664
  0.000   0.000   7.664  -0.000  -0.000  14.293  -0.000  -0.000
 -0.000  -0.000  -0.000   7.664  -0.000  -0.000  14.293  -0.000
  0.000   0.000  -0.000  -0.000   7.664  -0.000  -0.000  14.293
 total augmentation occupancy for first ion, spin component:           1
  4.171  -1.458   0.000   0.000  -0.000   0.000   0.000   0.000
 -1.458   0.891  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.862  -0.000  -0.000  -0.402   0.000   0.000
  0.000   0.000  -0.000   1.862   0.000  -0.000  -0.402  -0.000
  0.000  -0.000   0.000   0.000   1.862   0.000  -0.000  -0.402
  0.000   0.000  -0.402  -0.000   0.000   0.104   0.000  -0.000
  0.000   0.000  -0.000  -0.402  -0.000   0.000   0.104   0.000
  0.000   0.000   0.000  -0.000  -0.402  -0.000   0.000   0.104
 total augmentation occupancy for first ion, spin component:           2
  2.090  -1.101  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -1.101   0.647   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   1.393   0.000  -0.000  -0.262  -0.000   0.000
 -0.000   0.000   0.000   1.393   0.000  -0.000  -0.262   0.000
  0.000  -0.000  -0.000   0.000   1.393   0.000  -0.000  -0.262
  0.000   0.000  -0.262  -0.000   0.000   0.062  -0.000  -0.000
  0.000   0.000  -0.000  -0.262  -0.000  -0.000   0.062   0.000
  0.000  -0.000   0.000  -0.000  -0.262  -0.000   0.000   0.062


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.882   0.650   0.000   1.531



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.142   0.558   0.000   0.700

    CHARGE:  cpu time    0.0013: real time    0.0013
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0034: real time    0.0034
    STRESS:  cpu time    0.0166: real time    0.0166
    FORCOR:  cpu time    0.0051: real time    0.0051
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0004: real time    0.0004
    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     1.64916     1.64916     1.64916
  Ewald     -40.58200   -40.58200   -40.58200     0.00000    -0.00000     0.00000
  Hartree     0.52651     0.52651     0.52651     0.00000     0.00000     0.00000
  E(xc)     -12.36171   -12.36170   -12.36171     0.00002     0.00002     0.00002
  Local      -8.99853    -8.99853    -8.99853     0.00011     0.00011     0.00011
  n-local    39.79950    38.08629    39.54125    -0.47714     0.51114     0.54642
  augment    -6.48319    -6.48319    -6.48319    -0.00009    -0.00009    -0.00009
  Kinetic    22.50735    33.14549    28.12265     5.97763    -3.26929    -6.07724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.81774     0.81774     0.81774     0.00000     0.00000     0.00000
  in kB      64.18497    64.18497    64.18497     0.00000     0.00000     0.00000
  external pressure =       64.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       20.41
      direct lattice vectors                 reciprocal lattice vectors
     2.169140195  2.169140195 -0.000000000     0.230506078  0.230506078 -0.230506078
     0.000000000  2.169140195  2.169140195    -0.230506078  0.230506078  0.230506078
     2.169140195 -0.000000000  2.169140195     0.230506078 -0.230506078  0.230506078

  length of vectors
     3.067627483  3.067627483  3.067627483     0.399248239  0.399248239  0.399248239


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.955E-12 -.956E-12 -.108E-14   -.248E-15 -.677E-16 -.840E-16   -.435E-26 -.652E-26 0.151E-26   0.238E-17 -.914E-16 0.116E-15
 -----------------------------------------------------------------------------------------------
   -.955E-12 -.956E-12 -.108E-14   -.248E-15 -.677E-16 -.840E-16   -.435E-26 -.652E-26 0.151E-26   0.238E-17 -.914E-16 0.116E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.21691      0.21691     -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  =        -1.86922399 eV

  energy  without entropy=       -1.86588261  energy(sigma->0) =       -1.86755330

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3069866E+00-0.307E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1030931E+02 0.103E+02


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


    POTLOK:  cpu time    0.0081: real time    0.0081


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


 stress matrix after NEB project (eV)
      0.81774     -0.00000      0.00000
      0.00000      0.81774      0.00000
      0.00000      0.00000      0.81774
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    1.416369    0.817741
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.121E-58   g(Stress)= 0.194E-01

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.9249
 eigenvalue spectrum of G is  7.9249


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


    WAVPRE:  cpu time    0.0009: real time    0.0009
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.5756: real time    0.5756


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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0257: real time    0.0257
       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    0.0358: real time    0.0358

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1998785E+00  (-0.4367094E+00)
 number of electron       3.9999982 magnetization       1.9999994
 augmentation part       -0.2767722 magnetization      -0.0547434

 Broyden mixing:
  rms(total) = 0.16341E+00    rms(broyden)= 0.16301E+00
  rms(prec ) = 0.57665E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -1.48656421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.58914540
  PAW double counting   =       228.52333269     -210.92204679
  entropy T*S    EENTRO =        -0.00434929
  eigenvalues    EBANDS =         1.55558096
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.06910249 eV

  energy without entropy =       -2.06475320  energy(sigma->0) =       -2.06692784


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.0300: real time    0.0300
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0408: real time    0.0408

 eigenvalue-minimisations  :   903
 total energy-change (2. order) : 0.7871934E-01  (-0.5804238E-02)
 number of electron       3.9999983 magnetization       2.0000000
 augmentation part       -0.2710330 magnetization      -0.0581537

 Broyden mixing:
  rms(total) = 0.90942E-01    rms(broyden)= 0.90921E-01
  rms(prec ) = 0.33635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0019
  1.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -1.89079335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.55296478
  PAW double counting   =       202.10267330     -184.51478394
  entropy T*S    EENTRO =        -0.00431385
  eigenvalues    EBANDS =         2.01570991
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99038315 eV

  energy without entropy =       -1.98606930  energy(sigma->0) =       -1.98822622


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0289: real time    0.0289
       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    0.0391: real time    0.0391

 eigenvalue-minimisations  :   826
 total energy-change (2. order) : 0.2664888E-01  (-0.1019035E-01)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2635414 magnetization      -0.0529688

 Broyden mixing:
  rms(total) = 0.51723E-01    rms(broyden)= 0.51717E-01
  rms(prec ) = 0.52991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2501
  0.7419  1.7583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.52494017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.54003263
  PAW double counting   =       173.29216306     -155.70360038
  entropy T*S    EENTRO =        -0.00403796
  eigenvalues    EBANDS =         2.66262424
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96373427 eV

  energy without entropy =       -1.95969632  energy(sigma->0) =       -1.96171529


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




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


    POTLOK:  cpu time    0.0054: real time    0.0054
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0271: real time    0.0271
       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    0.0370: real time    0.0370

 eigenvalue-minimisations  :   854
 total energy-change (2. order) :-0.8691837E-03  (-0.3013648E-03)
 number of electron       3.9999983 magnetization       1.9999996
 augmentation part       -0.2630592 magnetization      -0.0539919

 Broyden mixing:
  rms(total) = 0.25063E-01    rms(broyden)= 0.25063E-01
  rms(prec ) = 0.25376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1416
  1.8587  0.9425  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.54463948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53692735
  PAW double counting   =       181.36220610     -163.77245226
  entropy T*S    EENTRO =        -0.00405499
  eigenvalues    EBANDS =         2.67717496
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96460345 eV

  energy without entropy =       -1.96054847  energy(sigma->0) =       -1.96257596


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0326: real time    0.0326
       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    0.0429: real time    0.0429

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) : 0.1812622E-03  (-0.4897110E-05)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631464 magnetization      -0.0539985

 Broyden mixing:
  rms(total) = 0.15335E-01    rms(broyden)= 0.15335E-01
  rms(prec ) = 0.15813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5845
  2.4277  2.4277  0.8605  0.6222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.54422545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53765020
  PAW double counting   =       189.18036240     -171.58383757
  entropy T*S    EENTRO =        -0.00405943
  eigenvalues    EBANDS =         2.67089850
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96442219 eV

  energy without entropy =       -1.96036276  energy(sigma->0) =       -1.96239248


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0268: real time    0.0268
       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    0.0364: real time    0.0364

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6950079E-04  (-0.2299549E-05)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631305 magnetization      -0.0538958

 Broyden mixing:
  rms(total) = 0.27203E-02    rms(broyden)= 0.27203E-02
  rms(prec ) = 0.27403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4379
  2.6612  2.2843  0.9331  0.6554  0.6554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55315990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53871336
  PAW double counting   =       205.48371882     -187.87642545
  entropy T*S    EENTRO =        -0.00405732
  eigenvalues    EBANDS =         2.67019496
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435269 eV

  energy without entropy =       -1.96029537  energy(sigma->0) =       -1.96232403


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0258: real time    0.0258
       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    0.0354: real time    0.0354

 eigenvalue-minimisations  :   861
 total energy-change (2. order) :-0.5349585E-05  (-0.1245228E-05)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631381 magnetization      -0.0539133

 Broyden mixing:
  rms(total) = 0.44151E-03    rms(broyden)= 0.44148E-03
  rms(prec ) = 0.47602E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3302
  2.6347  2.2406  0.9727  0.8342  0.6590  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55355568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53830992
  PAW double counting   =       204.13072392     -186.52430905
  entropy T*S    EENTRO =        -0.00405742
  eigenvalues    EBANDS =         2.67106056
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435804 eV

  energy without entropy =       -1.96030062  energy(sigma->0) =       -1.96232933


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




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


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0324: real time    0.0324
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0427: real time    0.0427

 eigenvalue-minimisations  :  1043
 total energy-change (2. order) :-0.6869377E-06  (-0.4804687E-07)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631341 magnetization      -0.0539226

 Broyden mixing:
  rms(total) = 0.12117E-03    rms(broyden)= 0.12116E-03
  rms(prec ) = 0.18299E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3178
  2.5982  2.2306  1.4097  0.9396  0.7634  0.6336  0.6497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55354321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53828444
  PAW double counting   =       203.79009897     -186.18398462
  entropy T*S    EENTRO =        -0.00405760
  eigenvalues    EBANDS =         2.67132262
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435873 eV

  energy without entropy =       -1.96030113  energy(sigma->0) =       -1.96232993


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




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


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0316: real time    0.0316
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0410: real time    0.0410

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3154882E-06  (-0.3706269E-08)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631334 magnetization      -0.0539205

 Broyden mixing:
  rms(total) = 0.85176E-04    rms(broyden)= 0.85170E-04
  rms(prec ) = 0.99080E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3797
  2.5791  2.3939  2.2087  0.9859  0.8825  0.7456  0.6209  0.6209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55358879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823833
  PAW double counting   =       203.65659407     -186.05061013
  entropy T*S    EENTRO =        -0.00405756
  eigenvalues    EBANDS =         2.67145214
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435904 eV

  energy without entropy =       -1.96030149  energy(sigma->0) =       -1.96233027


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0281: real time    0.0281
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0382: real time    0.0382

 eigenvalue-minimisations  :   931
 total energy-change (2. order) : 0.2060540E-06  (-0.2443898E-08)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631335 magnetization      -0.0539206

 Broyden mixing:
  rms(total) = 0.13499E-04    rms(broyden)= 0.13463E-04
  rms(prec ) = 0.16342E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3303
  2.6094  2.5159  2.2086  1.0275  0.9051  0.7698  0.6996  0.6186  0.6186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55363777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823236
  PAW double counting   =       203.71464483     -186.10864860
  entropy T*S    EENTRO =        -0.00405754
  eigenvalues    EBANDS =         2.67148304
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435884 eV

  energy without entropy =       -1.96030130  energy(sigma->0) =       -1.96233007


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0285: real time    0.0285
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0386: real time    0.0386

 eigenvalue-minimisations  :   854
 total energy-change (2. order) :-0.7742143E-07  (-0.1848993E-09)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631336 magnetization      -0.0539204

 Broyden mixing:
  rms(total) = 0.11086E-04    rms(broyden)= 0.11045E-04
  rms(prec ) = 0.12053E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3526
  2.6540  2.4633  2.1879  1.6832  0.9745  0.8850  0.7664  0.6658  0.6229  0.6229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55364553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823437
  PAW double counting   =       203.71727930     -186.11127938
  entropy T*S    EENTRO =        -0.00405754
  eigenvalues    EBANDS =         2.67148905
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435892 eV

  energy without entropy =       -1.96030138  energy(sigma->0) =       -1.96233015


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0264: real time    0.0264
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0362: real time    0.0362

 eigenvalue-minimisations  :   721
 total energy-change (2. order) : 0.3102816E-07  (-0.1298339E-10)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631336 magnetization      -0.0539204

 Broyden mixing:
  rms(total) = 0.34681E-05    rms(broyden)= 0.33339E-05
  rms(prec ) = 0.34402E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4246
  2.7492  2.7492  2.5773  2.2113  1.0243  0.9118  0.8082  0.7191  0.6130  0.6352
  0.6717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55365130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823056
  PAW double counting   =       203.71426066     -186.10825875
  entropy T*S    EENTRO =        -0.00405754
  eigenvalues    EBANDS =         2.67148906
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435888 eV

  energy without entropy =       -1.96030135  energy(sigma->0) =       -1.96233012


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0203: real time    0.0203
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0301: real time    0.0301

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8195272E-08  (-0.3551295E-11)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631336 magnetization      -0.0539205

 Broyden mixing:
  rms(total) = 0.10955E-05    rms(broyden)= 0.53613E-06
  rms(prec ) = 0.57633E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3778
  2.9528  2.5758  2.5758  2.2113  1.0132  0.8922  0.8922  0.8004  0.7245  0.6199
  0.6234  0.6525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55365216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823047
  PAW double counting   =       203.71214241     -186.10614138
  entropy T*S    EENTRO =        -0.00405754
  eigenvalues    EBANDS =         2.67149069
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435889 eV

  energy without entropy =       -1.96030135  energy(sigma->0) =       -1.96233012


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0215: real time    0.0215
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0319: real time    0.0319

 eigenvalue-minimisations  :   546
 total energy-change (2. order) : 0.1273051E-08  (-0.1079808E-12)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631336 magnetization      -0.0539205

 Broyden mixing:
  rms(total) = 0.96927E-06    rms(broyden)= 0.16375E-06
  rms(prec ) = 0.22215E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3583
  2.9441  2.6044  2.5214  2.2079  1.2915  1.0048  0.8923  0.7884  0.7884  0.7198
  0.6181  0.6248  0.6517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55365195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823045
  PAW double counting   =       203.71236412     -186.10636302
  entropy T*S    EENTRO =        -0.00405754
  eigenvalues    EBANDS =         2.67149039
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435889 eV

  energy without entropy =       -1.96030135  energy(sigma->0) =       -1.96233012


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0024
     EDDAV:  cpu time    0.0196: real time    0.0196
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0278: real time    0.0278

 eigenvalue-minimisations  :   546
 total energy-change (2. order) :-0.8828920E-09  (-0.6687688E-14)
 number of electron       3.9999983 magnetization       1.9999997
 augmentation part       -0.2631336 magnetization      -0.0539205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.37480436
  Ewald energy   TEWEN  =      -114.58149138
  -Hartree energ DENC   =        -2.55365190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.53823048
  PAW double counting   =       203.71226438     -186.10626341
  entropy T*S    EENTRO =        -0.00405754
  eigenvalues    EBANDS =         2.67149050
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.96435889 eV

  energy without entropy =       -1.96030135  energy(sigma->0) =       -1.96233012


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -85.4215



 E-fermi :   1.3574     XC(G=0):  -8.9096     alpha+bet : -9.7953

 Fermi energy:         6.5074869288

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2       9.8708      0.00000
      3       9.8708      0.00000
      4       9.8719      0.00000
      5      13.9755      0.00000
      6      13.9755      0.00000
      7      13.9769      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3959      1.00000
      2       7.8448      0.00000
      3       9.5349      0.00000
      4       9.5358      0.00000
      5      13.7358      0.00000
      6      14.5964      0.00000
      7      14.5985      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4896      1.00000
      2       4.4982      1.00000
      3       8.9921      0.00000
      4       8.9929      0.00000
      5      13.1476      0.00000
      6      14.5932      0.00000
      7      14.5968      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0564      1.00000
      2       1.4324      1.00000
      3       8.6388      0.00000
      4       8.6395      0.00000
      5      12.8380      0.00000
      6      13.6773      0.00000
      7      13.6800      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.8274      1.00000
      2      -0.3574      1.00000
      3       8.5263      0.00000
      4       8.5270      0.00000
      5      12.7381      0.00000
      6      13.2921      0.00000
      7      13.2947      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.2936      1.00000
      2       8.7053      0.00000
      3       8.7118      0.00000
      4       8.7125      0.00000
      5      12.4381      0.00000
      6      15.4829      0.00000
      7      15.6734      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5859      1.00000
      2       5.7647      1.00000
      3       8.0013      0.00000
      4       8.4340      0.00000
      5      12.3458      0.00000
      6      14.0503      0.00000
      7      16.1139      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3153      1.00000
      2       2.6118      1.00000
      3       7.6072      0.00000
      4       7.6891      0.00000
      5      11.9309      0.00000
      6      14.4720      0.00000
      7      15.4888      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7896      1.00000
      2       0.1768      1.00000
      3       6.8843      0.00000
      4       7.8217      0.00000
      5      11.8173      0.00000
      6      14.4843      0.00000
      7      14.5504      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2622      1.00000
      2       0.8368      1.00000
      3       6.4829      0.63598
      4       8.3503      0.00000
      5      12.4502      0.00000
      6      14.1733      0.00000
      7      14.3793      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7971      1.00000
      2       3.6342      1.00000
      3       6.5312      0.36859
      4       9.1118      0.00000
      5      13.6727      0.00000
      6      14.3763      0.00000
      7      14.5331      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8888      1.00000
      2       6.6305      0.04091
      3       7.3212      0.00000
      4       9.7250      0.00000
      5      14.1054      0.00000
      6      14.8155      0.00000
      7      14.9813      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0807      1.00000
      2       6.1966      0.99999
      3       7.1184      0.00000
      4       7.1191      0.00000
      5      10.4821      0.00000
      6      11.6599      0.00000
      7      18.5679      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0002      1.00000
      2       3.9566      1.00000
      3       5.8352      1.00000
      4       6.6719      0.01002
      5      10.2860      0.00000
      6      11.9164      0.00000
      7      18.3943      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.4991      1.00000
      2       1.4859      1.00000
      3       4.4872      1.00000
      4       6.7264      0.00098
      5      10.1895      0.00000
      6      14.5193      0.00000
      7      17.2945      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.0810      1.00000
      2       0.9570      1.00000
      3       3.6780      1.00000
      4       7.2705      0.00000
      5      10.7831      0.00000
      6      16.5312      0.00000
      7      16.6914      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5561      1.00000
      2       3.0523      1.00000
      3       3.7252      1.00000
      4       8.1996      0.00000
      5      12.0174      0.00000
      6      15.9935      0.00000
      7      16.2387      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.1232      1.00000
      2       3.0552      1.00000
      3       6.0634      1.00000
      4       6.0640      1.00000
      5       9.2473      0.00000
      6       9.4915      0.00000
      7      21.6061      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8095      1.00000
      2       1.6045      1.00000
      3       4.2165      1.00000
      4       5.9659      1.00000
      5       9.1757      0.00000
      6      11.0338      0.00000
      7      20.6387      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.0833      1.00000
      2       1.3725      1.00000
      3       2.2340      1.00000
      4       6.3874      0.95522
      5       9.6534      0.00000
      6      14.2793      0.00000
      7      19.1468      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.1387      1.00000
      2       0.5723      1.00000
      3       5.7017      1.00000
      4       5.7023      1.00000
      5       8.8316      0.00000
      6       8.8505      0.00000
      7      22.7810      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.6909      1.00000
      2       4.7181      1.00000
      3       5.5679      1.00000
      4       7.9692      0.00000
      5      12.7603      0.00000
      6      12.9837      0.00000
      7      15.8456      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.2821      1.00000
      2       2.1262      1.00000
      3       4.9641      1.00000
      4       6.9562      0.00000
      5      12.4667      0.00000
      6      14.0903      0.00000
      7      15.7803      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.0945      1.00000
      2       0.4212      1.00000
      3       4.9451      1.00000
      4       6.4715      0.69470
      5      12.4068      0.00000
      6      13.8347      0.00000
      7      17.2625      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7795      1.00000
      2       2.8612      1.00000
      3       4.4354      1.00000
      4       5.3424      1.00000
      5      11.4366      0.00000
      6      11.6405      0.00000
      7      17.6482      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4067      1.00000
      2       1.4878      1.00000
      3       3.0506      1.00000
      4       5.0149      1.00000
      5      11.7087      0.00000
      6      14.4247      0.00000
      7      16.7877      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.8751      1.00000
      2       2.0817      1.00000
      3       2.5567      1.00000
      4       5.7160      1.00000
      5      12.3994      0.00000
      6      15.7109      0.00000
      7      15.7565      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.9656      1.00000
      2       0.9728      1.00000
      3       4.0501      1.00000
      4       4.4323      1.00000
      5      10.9740      0.00000
      6      11.2463      0.00000
      7      20.0008      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -0.7597      1.00000
      2       2.1612      1.00000
      3       2.1613      1.00000
      4       3.5801      1.00000
      5      13.5853      0.00000
      6      15.4362      0.00000
      7      15.4365      0.00000
 Fermi energy:         1.3573536534

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7446      1.00000
      2      11.6837      0.00000
      3      11.6837      0.00000
      4      11.6853      0.00000
      5      16.0729      0.00000
      6      16.0729      0.00000
      7      16.0742      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4408      1.00000
      2       9.7305      0.00000
      3      11.3693      0.00000
      4      11.3706      0.00000
      5      15.7772      0.00000
      6      16.6726      0.00000
      7      16.6745      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5438      1.00000
      2       6.4398      0.00000
      3      10.8449      0.00000
      4      10.8460      0.00000
      5      15.1406      0.00000
      6      16.6768      0.00000
      7      16.6800      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2       3.4179      0.00000
      3      10.4945      0.00000
      4      10.4955      0.00000
      5      14.8067      0.00000
      6      15.7837      0.00000
      7      15.7861      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.9606      1.00000
      2       1.6892      0.00000
      3      10.3807      0.00000
      4      10.3817      0.00000
      5      14.6945      0.00000
      6      15.4064      0.00000
      7      15.4086      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.3394      1.00000
      2      10.5201      0.00000
      3      10.5888      0.00000
      4      10.5897      0.00000
      5      14.5514      0.00000
      6      17.5837      0.00000
      7      17.7080      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6386      1.00000
      2       7.6771      0.00000
      3       9.8981      0.00000
      4      10.2922      0.00000
      5      14.4229      0.00000
      6      16.1410      0.00000
      7      18.1203      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.3856      1.00000
      2       4.5756      0.00000
      3       9.4877      0.00000
      4       9.5883      0.00000
      5      14.0392      0.00000
      6      16.4458      0.00000
      7      17.5479      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -0.9117      1.00000
      2       2.2048      0.00000
      3       8.7846      0.00000
      4       9.7105      0.00000
      5      13.9210      0.00000
      6      16.4317      0.00000
      7      16.6281      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.3608      1.00000
      2       2.8392      0.00000
      3       8.4000      0.00000
      4      10.2188      0.00000
      5      14.5391      0.00000
      6      16.2650      0.00000
      7      16.3377      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.8599      1.00000
      2       5.5823      0.00000
      3       8.4601      0.00000
      4      10.9516      0.00000
      5      15.7318      0.00000
      6      16.3626      0.00000
      7      16.6369      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9385      1.00000
      2       8.5108      0.00000
      3       9.2628      0.00000
      4      11.5382      0.00000
      5      16.1036      0.00000
      6      16.9122      0.00000
      7      17.0195      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.1384      1.00000
      2       8.0306      0.00000
      3       9.0352      0.00000
      4       9.0361      0.00000
      5      12.5998      0.00000
      6      13.7826      0.00000
      7      20.5542      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.0726      1.00000
      2       5.8589      0.00000
      3       7.7842      0.00000
      4       8.5951      0.00000
      5      12.4010      0.00000
      6      13.9702      0.00000
      7      20.4222      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.6132      1.00000
      2       3.4714      0.00000
      3       6.4463      0.00000
      4       8.6464      0.00000
      5      12.2946      0.00000
      6      16.5208      0.00000
      7      19.3370      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.2223      1.00000
      2       2.9792      0.00000
      3       5.6461      0.00000
      4       9.1776      0.00000
      5      12.8781      0.00000
      6      18.5804      0.00000
      7      18.6430      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.6402      1.00000
      2       4.9810      0.00000
      3       5.7264      0.00000
      4      10.0793      0.00000
      5      14.1038      0.00000
      6      18.0494      0.00000
      7      18.1968      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.2100      1.00000
      2       4.9585      0.00000
      3       7.9960      0.00000
      4       7.9967      0.00000
      5      11.3671      0.00000
      6      11.5888      0.00000
      7      23.5876      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.0596      1.00000
      2       3.5583      0.00000
      3       6.2176      0.00000
      4       7.8993      0.00000
      5      11.2770      0.00000
      6      13.0784      0.00000
      7      22.6695      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1       0.7181      1.00000
      2       3.3903      0.00000
      3       4.2659      0.00000
      4       8.3133      0.00000
      5      11.7498      0.00000
      6      16.2878      0.00000
      7      21.1640      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.6770      1.00000
      2       2.5943      0.00000
      3       7.6387      0.00000
      4       7.6394      0.00000
      5      10.9330      0.00000
      6      10.9525      0.00000
      7      24.8284      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7541      1.00000
      2       6.6098      0.00000
      3       7.5437      0.00000
      4       9.8630      0.00000
      5      14.8106      0.00000
      6      15.0598      0.00000
      7      17.8749      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.3727      1.00000
      2       4.0958      0.00000
      3       6.9081      0.00000
      4       8.8982      0.00000
      5      14.5182      0.00000
      6      16.1103      0.00000
      7      17.8189      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.2447      1.00000
      2       2.4621      0.00000
      3       6.8746      0.00000
      4       8.4350      0.00000
      5      14.4482      0.00000
      6      15.8762      0.00000
      7      19.2422      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.8772      1.00000
      2       4.7656      0.00000
      3       6.4239      0.00000
      4       7.3370      0.00000
      5      13.4700      0.00000
      6      13.7006      0.00000
      7      19.6690      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1       0.4255      1.00000
      2       3.4918      0.00000
      3       5.0435      0.00000
      4       7.0099      0.00000
      5      13.7419      0.00000
      6      16.4344      0.00000
      7      18.8229      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.0157      1.00000
      2       4.0524      0.00000
      3       4.5668      0.00000
      4       7.6932      0.00000
      5      14.4249      0.00000
      6      17.7343      0.00000
      7      17.7795      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1       0.8352      1.00000
      2       2.9927      0.00000
      3       6.0425      0.00000
      4       6.4358      0.00000
      5      12.9962      0.00000
      6      13.3074      0.00000
      7      22.0205      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.0196      1.00000
      2       4.1741      0.00000
      3       4.1742      0.00000
      4       5.6223      0.00000
      5      15.5572      0.00000
      6      17.4673      0.00000
      7      17.4676      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
 18.682  26.066   0.000  -0.000   0.000   0.000  -0.000   0.000
 26.066  36.373   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.221  -0.000  -0.000   7.869  -0.000  -0.000
 -0.000  -0.000  -0.000   4.221  -0.000  -0.000   7.869  -0.000
  0.000   0.000  -0.000  -0.000   4.221  -0.000  -0.000   7.869
  0.000   0.000   7.869  -0.000  -0.000  14.678  -0.000  -0.000
 -0.000  -0.000  -0.000   7.869  -0.000  -0.000  14.678  -0.000
  0.000   0.000  -0.000  -0.000   7.869  -0.000  -0.000  14.678
 pseudopotential strength for first ion, spin component:           2
 18.507  25.823   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.823  36.037   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.147  -0.000  -0.000   7.730  -0.000  -0.000
 -0.000  -0.000  -0.000   4.147  -0.000  -0.000   7.730  -0.000
  0.000   0.000  -0.000  -0.000   4.147  -0.000  -0.000   7.730
  0.000   0.000   7.730  -0.000  -0.000  14.419  -0.000  -0.000
 -0.000  -0.000  -0.000   7.730  -0.000  -0.000  14.419  -0.000
  0.000   0.000  -0.000  -0.000   7.730  -0.000  -0.000  14.419
 total augmentation occupancy for first ion, spin component:           1
  3.667  -1.113  -0.000   0.000  -0.000   0.000   0.000   0.000
 -1.113   0.700  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   1.748   0.000  -0.000  -0.371  -0.000   0.000
 -0.000   0.000   0.000   1.748  -0.000  -0.000  -0.371   0.000
  0.000  -0.000  -0.000  -0.000   1.748   0.000   0.000  -0.371
  0.000  -0.000  -0.371  -0.000   0.000   0.090   0.000  -0.000
  0.000   0.000  -0.000  -0.371   0.000   0.000   0.090  -0.000
  0.000   0.000   0.000   0.000  -0.371  -0.000  -0.000   0.090
 total augmentation occupancy for first ion, spin component:           2
  1.970  -0.999  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.999   0.514   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.483   0.000  -0.000  -0.290  -0.000   0.000
 -0.000   0.000   0.000   1.483  -0.000  -0.000  -0.290   0.000
  0.000   0.000  -0.000  -0.000   1.483   0.000   0.000  -0.290
  0.000   0.000  -0.290  -0.000   0.000   0.065   0.000   0.000
  0.000   0.000  -0.000  -0.290   0.000   0.000   0.065  -0.000
  0.000   0.000   0.000   0.000  -0.290   0.000  -0.000   0.065


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.918   0.608   0.000   1.526



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.101   0.559   0.000   0.660

    CHARGE:  cpu time    0.0013: real time    0.0013
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0037: real time    0.0037
    STRESS:  cpu time    0.0168: real time    0.0168
    FORCOR:  cpu time    0.0054: real time    0.0054
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.37480     1.37480     1.37480
  Ewald     -38.19383   -38.19383   -38.19383     0.00000    -0.00000    -0.00000
  Hartree     0.85122     0.85122     0.85122     0.00000     0.00000     0.00000
  E(xc)     -12.03003   -12.03003   -12.03003    -0.00001    -0.00001    -0.00002
  Local     -11.12661   -11.12661   -11.12661     0.00015     0.00015     0.00015
  n-local    39.99648    39.01180    40.04208    -0.22971     0.40287     0.19440
  augment    -6.68920    -6.68920    -6.68920    -0.00013    -0.00013    -0.00013
  Kinetic    21.93438    30.65763    26.53568     4.87916    -2.70605    -5.14090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24570     0.24570     0.24570     0.00000    -0.00000    -0.00000
  in kB      16.07676    16.07676    16.07676     0.00000    -0.00000    -0.00000
  external pressure =       16.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       24.49
      direct lattice vectors                 reciprocal lattice vectors
     2.304771469  2.304771469 -0.000000000     0.216941249  0.216941249 -0.216941249
     0.000000000  2.304771469  2.304771469    -0.216941249  0.216941249  0.216941249
     2.304771469  0.000000000  2.304771469     0.216941249 -0.216941249  0.216941249

  length of vectors
     3.259439069  3.259439069  3.259439069     0.375753265  0.375753265  0.375753265


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E-11 -.120E-11 0.647E-14   -.171E-15 0.728E-16 0.449E-16   0.477E-27 0.669E-28 -.759E-27   0.320E-16 0.292E-16 -.116E-15
 -----------------------------------------------------------------------------------------------
   -.119E-11 -.120E-11 0.647E-14   -.171E-15 0.728E-16 0.449E-16   0.477E-27 0.669E-28 -.759E-27   0.320E-16 0.292E-16 -.116E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23048      0.23048     -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  =        -1.96435889 eV

  energy  without entropy=       -1.96030135  energy(sigma->0) =       -1.96233012

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.9513491E-01-0.951E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.7164513E+01 0.716E+01


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


    POTLOK:  cpu time    0.0087: real time    0.0087


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


 stress matrix after NEB project (eV)
      0.24570      0.00000     -0.00000
      0.00000      0.24570     -0.00000
     -0.00000     -0.00000      0.24570
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.425561    0.245698
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.173E-58   g(Stress)= 0.175E-02

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.6414
 eigenvalue spectrum of G is 11.6414


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


    WAVPRE:  cpu time    0.0009: real time    0.0009
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0003
    ORTHCH:  cpu time    0.0009: real time    0.0009
     LOOP+:  cpu time    0.5975: real time    0.5976


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


    POTLOK:  cpu time    0.0059: real time    0.0059
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0250: real time    0.0250
       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    0.0353: real time    0.0353

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.3388028E-01  (-0.9387206E-01)
 number of electron       3.9999952 magnetization       1.9999989
 augmentation part       -0.2720935 magnetization      -0.0503438

 Broyden mixing:
  rms(total) = 0.75575E-01    rms(broyden)= 0.75293E-01
  rms(prec ) = 0.26166E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -2.48507038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.72224241
  PAW double counting   =       203.71223935     -186.10623837
  entropy T*S    EENTRO =        -0.00442322
  eigenvalues    EBANDS =        -0.21600516
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.99823918 eV

  energy without entropy =       -1.99381595  energy(sigma->0) =       -1.99602756


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




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


    POTLOK:  cpu time    0.0059: real time    0.0059
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.0319: real time    0.0319
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0427: real time    0.0427

 eigenvalue-minimisations  :   917
 total energy-change (2. order) : 0.1715427E-01  (-0.1293603E-02)
 number of electron       3.9999953 magnetization       1.9999994
 augmentation part       -0.2693241 magnetization      -0.0519080

 Broyden mixing:
  rms(total) = 0.41568E-01    rms(broyden)= 0.41554E-01
  rms(prec ) = 0.15262E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9655
  0.9655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -2.72360768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.70277981
  PAW double counting   =       192.86315393     -175.26333182
  entropy T*S    EENTRO =        -0.00444458
  eigenvalues    EBANDS =         0.02642406
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.98108490 eV

  energy without entropy =       -1.97664032  energy(sigma->0) =       -1.97886261


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.0289: real time    0.0289
       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    0.0395: real time    0.0395

 eigenvalue-minimisations  :   833
 total energy-change (2. order) : 0.6441468E-02  (-0.2234341E-02)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2655958 magnetization      -0.0497350

 Broyden mixing:
  rms(total) = 0.25434E-01    rms(broyden)= 0.25430E-01
  rms(prec ) = 0.25899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2235
  0.7368  1.7101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.05866567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68859817
  PAW double counting   =       181.44354601     -163.84446476
  entropy T*S    EENTRO =        -0.00455618
  eigenvalues    EBANDS =         0.35459432
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97464343 eV

  energy without entropy =       -1.97008726  energy(sigma->0) =       -1.97236535


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0274: real time    0.0274
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0376: real time    0.0376

 eigenvalue-minimisations  :   861
 total energy-change (2. order) :-0.2113474E-03  (-0.6415778E-04)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654035 magnetization      -0.0502297

 Broyden mixing:
  rms(total) = 0.11818E-01    rms(broyden)= 0.11818E-01
  rms(prec ) = 0.11961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1308
  1.8086  0.9584  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.06803239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68698230
  PAW double counting   =       185.39146810     -167.79109241
  entropy T*S    EENTRO =        -0.00455325
  eigenvalues    EBANDS =         0.36083646
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97485478 eV

  energy without entropy =       -1.97030153  energy(sigma->0) =       -1.97257816


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0316: real time    0.0316
       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    0.0417: real time    0.0417

 eigenvalue-minimisations  :   973
 total energy-change (2. order) : 0.3470409E-04  (-0.1384780E-05)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654517 magnetization      -0.0502487

 Broyden mixing:
  rms(total) = 0.69296E-02    rms(broyden)= 0.69296E-02
  rms(prec ) = 0.71852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5712
  2.4026  2.4026  0.8569  0.6227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.06699874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68762334
  PAW double counting   =       189.27009590     -171.66635273
  entropy T*S    EENTRO =        -0.00455225
  eigenvalues    EBANDS =         0.35711006
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97482008 eV

  energy without entropy =       -1.97026783  energy(sigma->0) =       -1.97254395


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




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


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0308: real time    0.0308
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0021: real time    0.0021
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0419: real time    0.0419

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1937641E-04  (-0.6083576E-06)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654363 magnetization      -0.0501992

 Broyden mixing:
  rms(total) = 0.10988E-02    rms(broyden)= 0.10987E-02
  rms(prec ) = 0.11229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4299
  2.6321  2.2738  0.9246  0.6765  0.6426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07139249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68831956
  PAW double counting   =       196.23375049     -178.62508557
  entropy T*S    EENTRO =        -0.00455285
  eigenvalues    EBANDS =         0.35729826
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97480070 eV

  energy without entropy =       -1.97024786  energy(sigma->0) =       -1.97252428


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.0284: real time    0.0284
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0406: real time    0.0406

 eigenvalue-minimisations  :   903
 total energy-change (2. order) : 0.1396917E-05  (-0.2796028E-06)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654371 magnetization      -0.0502059

 Broyden mixing:
  rms(total) = 0.19318E-03    rms(broyden)= 0.19316E-03
  rms(prec ) = 0.21407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3269
  2.6142  2.2319  0.9653  0.8445  0.6350  0.6703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07182251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68810379
  PAW double counting   =       195.75716571     -178.14883536
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35784854
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479930 eV

  energy without entropy =       -1.97024641  energy(sigma->0) =       -1.97252286


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0363: real time    0.0363
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0458: real time    0.0458

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.4433408E-06  (-0.8018198E-08)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654355 magnetization      -0.0502094

 Broyden mixing:
  rms(total) = 0.60305E-04    rms(broyden)= 0.60295E-04
  rms(prec ) = 0.90998E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3245
  2.5751  2.2281  1.4755  0.9329  0.7683  0.6303  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07182061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68809158
  PAW double counting   =       195.61627039     -178.00807016
  entropy T*S    EENTRO =        -0.00455288
  eigenvalues    EBANDS =         0.35796408
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479975 eV

  energy without entropy =       -1.97024687  energy(sigma->0) =       -1.97252331


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0364: real time    0.0364
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0477: real time    0.0477

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.7959216E-07  (-0.9655240E-09)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654352 magnetization      -0.0502084

 Broyden mixing:
  rms(total) = 0.38330E-04    rms(broyden)= 0.38321E-04
  rms(prec ) = 0.45209E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3831
  2.5082  2.5082  2.1908  0.9785  0.8871  0.7474  0.6223  0.6223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07183954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68806878
  PAW double counting   =       195.55449547     -177.94635680
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35802170
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479983 eV

  energy without entropy =       -1.97024694  energy(sigma->0) =       -1.97252338


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0095: real time    0.0095
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.0306: real time    0.0306
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0455: real time    0.0455

 eigenvalue-minimisations  :   959
 total energy-change (2. order) : 0.7997114E-07  (-0.4537704E-09)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654351 magnetization      -0.0502086

 Broyden mixing:
  rms(total) = 0.70601E-05    rms(broyden)= 0.70145E-05
  rms(prec ) = 0.87771E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3261
  2.5583  2.5583  2.1927  1.0207  0.9043  0.7669  0.6953  0.6191  0.6191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07186936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68806740
  PAW double counting   =       195.57843827     -177.97029187
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35804250
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479975 eV

  energy without entropy =       -1.97024686  energy(sigma->0) =       -1.97252330


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0052: real time    0.0052
    SETDIJ:  cpu time    0.0024: real time    0.0023
     EDDAV:  cpu time    0.0274: real time    0.0274
       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    0.0371: real time    0.0371

 eigenvalue-minimisations  :   819
 total energy-change (2. order) :-0.4413047E-07  (-0.3967032E-10)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654351 magnetization      -0.0502085

 Broyden mixing:
  rms(total) = 0.54518E-05    rms(broyden)= 0.53938E-05
  rms(prec ) = 0.61021E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3510
  2.6310  2.4621  2.1742  1.7095  0.9684  0.8919  0.7635  0.6631  0.6234  0.6234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07187464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68806823
  PAW double counting   =       195.57956038     -177.97141212
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35804670
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479979 eV

  energy without entropy =       -1.97024690  energy(sigma->0) =       -1.97252334


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.0200: real time    0.0200
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0302: real time    0.0302

 eigenvalue-minimisations  :   553
 total energy-change (2. order) : 0.1842365E-07  (-0.3196085E-11)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654351 magnetization      -0.0502085

 Broyden mixing:
  rms(total) = 0.16989E-05    rms(broyden)= 0.15024E-05
  rms(prec ) = 0.15773E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4233
  2.8149  2.6527  2.6042  2.1972  1.0182  0.9103  0.8077  0.7238  0.6144  0.6348
  0.6779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07187879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68806606
  PAW double counting   =       195.57818868     -177.97003965
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35804792
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479977 eV

  energy without entropy =       -1.97024688  energy(sigma->0) =       -1.97252333


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0053: real time    0.0053
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0202: real time    0.0202
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0012: real time    0.0012
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0300: real time    0.0300

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4218961E-08  (-0.1093554E-11)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654351 magnetization      -0.0502085

 Broyden mixing:
  rms(total) = 0.83443E-06    rms(broyden)= 0.25918E-06
  rms(prec ) = 0.29094E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3827
  2.9975  2.5705  2.5705  2.1975  1.0105  0.9108  0.9108  0.7991  0.7267  0.6190
  0.6261  0.6531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07187884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68806599
  PAW double counting   =       195.57735630     -177.96920772
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35804835
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479978 eV

  energy without entropy =       -1.97024688  energy(sigma->0) =       -1.97252333


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0051: real time    0.0051
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0265: real time    0.0265

 eigenvalue-minimisations  :   532
 total energy-change (2. order) : 0.6876633E-09  (-0.1517307E-13)
 number of electron       3.9999954 magnetization       1.9999991
 augmentation part       -0.2654351 magnetization      -0.0502085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.26698622
  Ewald energy   TEWEN  =      -111.50426178
  -Hartree energ DENC   =        -3.07187860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -9.68806600
  PAW double counting   =       195.57743246     -177.96928385
  entropy T*S    EENTRO =        -0.00455289
  eigenvalues    EBANDS =         0.35804809
  atomic energy  EATOM  =       103.06077658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.97479978 eV

  energy without entropy =       -1.97024688  energy(sigma->0) =       -1.97252333


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -86.1189



 E-fermi :   0.6003     XC(G=0):  -8.6045     alpha+bet : -9.0271

 Fermi energy:         5.6528170342

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8775      1.00000
      2       8.6406      0.00000
      3       8.6406      0.00000
      4       8.6422      0.00000
      5      13.0959      0.00000
      6      13.0959      0.00000
      7      13.0975      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5923      1.00000
      2       6.8314      0.00000
      3       8.3595      0.00000
      4       8.3608      0.00000
      5      12.7446      0.00000
      6      13.6433      0.00000
      7      13.6457      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7521      1.00000
      2       3.7511      1.00000
      3       7.8777      0.00000
      4       7.8789      0.00000
      5      12.0746      0.00000
      6      13.6452      0.00000
      7      13.6494      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4444      1.00000
      2       0.9247      1.00000
      3       7.5470      0.00000
      4       7.5481      0.00000
      5      11.7224      0.00000
      6      12.8112      0.00000
      7      12.8143      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3946      1.00000
      2      -0.6489      1.00000
      3       7.4379      0.00000
      4       7.4389      0.00000
      5      11.6050      0.00000
      6      12.4581      0.00000
      7      12.4611      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.4971      1.00000
      2       7.5122      0.00000
      3       7.6547      0.00000
      4       7.6557      0.00000
      5      11.6544      0.00000
      6      14.4622      0.00000
      7      14.5897      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8404      1.00000
      2       4.8974      1.00000
      3       7.0161      0.00000
      4       7.3522      0.00000
      5      11.4917      0.00000
      6      13.1065      0.00000
      7      14.9315      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6733      1.00000
      2       2.0007      1.00000
      3       6.6070      0.00000
      4       6.7239      0.00000
      5      11.1279      0.00000
      6      13.3130      0.00000
      7      14.4488      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.3373      1.00000
      2      -0.1787      1.00000
      3       5.9563      0.00001
      4       6.8326      0.00000
      5      11.0110      0.00000
      6      13.2657      0.00000
      7      13.5882      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7360      1.00000
      2       0.3947      1.00000
      3       5.6057      0.74755
      4       7.2985      0.00000
      5      11.5857      0.00000
      6      13.1823      0.00000
      7      13.2566      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1138      1.00000
      2       2.9398      1.00000
      3       5.6750      0.37698
      4       7.9692      0.00000
      5      12.6955      0.00000
      6      13.2477      0.00000
      7      13.6202      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -6.1214      1.00000
      2       5.6578      0.47185
      3       6.4553      0.00000
      4       8.5028      0.00000
      5      13.0272      0.00000
      6      13.8906      0.00000
      7      13.9171      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3718      1.00000
      2       5.1540      1.00000
      3       6.2154      0.00000
      4       6.2163      0.00000
      5       9.8072      0.00000
      6      10.8655      0.00000
      7      17.2598      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2       3.1551      1.00000
      3       5.0530      1.00000
      4       5.8028      0.01696
      5       9.5787      0.00000
      6      11.0161      0.00000
      7      17.1576      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.0462      1.00000
      2       0.9791      1.00000
      3       3.7870      1.00000
      4       5.8487      0.00281
      5       9.4603      0.00000
      6      13.4031      0.00000
      7      16.1354      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.7067      1.00000
      2       0.5522      1.00000
      3       3.0348      1.00000
      4       6.3423      0.00000
      5      10.0059      0.00000
      6      15.3750      0.00000
      7      15.4175      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9831      1.00000
      2       2.3403      1.00000
      3       3.1539      1.00000
      4       7.1759      0.00000
      5      11.1666      0.00000
      6      14.9107      0.00000
      7      14.9806      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.5789      1.00000
      2       2.3064      1.00000
      3       5.2414      1.00000
      4       5.2423      1.00000
      5       8.6400      0.00000
      6       8.7438      0.00000
      7      20.1493      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4316      1.00000
      2       1.0381      1.00000
      3       3.6090      1.00000
      4       5.1502      1.00000
      5       8.4862      0.00000
      6      10.1671      0.00000
      7      19.2947      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8811      1.00000
      2       0.9522      1.00000
      3       1.7806      1.00000
      4       5.5375      0.94850
      5       8.9329      0.00000
      6      13.1877      0.00000
      7      17.8508      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9091      1.00000
      2       0.2001      1.00000
      3       4.9055      1.00000
      4       4.9063      1.00000
      5       8.1014      0.00000
      6       8.2470      0.00000
      7      21.3797      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -5.0141      1.00000
      2       3.8545      1.00000
      3       4.8545      1.00000
      4       6.9772      0.00000
      5      11.8436      0.00000
      6      12.0516      0.00000
      7      14.7147      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7374      1.00000
      2       1.5508      1.00000
      3       4.2137      1.00000
      4       6.1012      0.00000
      5      11.5301      0.00000
      6      13.0340      0.00000
      7      14.6752      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.7365      1.00000
      2       0.0810      1.00000
      3       4.1672      1.00000
      4       5.6793      0.35384
      5      11.4534      0.00000
      6      12.8242      0.00000
      7      15.9891      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2772      1.00000
      2       2.1234      1.00000
      3       3.8029      1.00000
      4       4.6608      1.00000
      5      10.4930      0.00000
      6      10.7982      0.00000
      7      16.4207      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1249      1.00000
      2       1.0257      1.00000
      3       2.4905      1.00000
      4       4.3520      1.00000
      5      10.7747      0.00000
      6      13.3298      0.00000
      7      15.6250      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.5112      1.00000
      2       1.5112      1.00000
      3       2.0618      1.00000
      4       4.9863      1.00000
      5      11.4145      0.00000
      6      14.5626      0.00000
      7      14.6385      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -1.7739      1.00000
      2       0.5766      1.00000
      3       3.4436      1.00000
      4       3.8078      1.00000
      5      10.0282      0.00000
      6      10.4276      0.00000
      7      18.6537      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.6189      1.00000
      2       1.6909      1.00000
      3       1.6911      1.00000
      4       3.0655      1.00000
      5      12.4269      0.00000
      6      14.3486      0.00000
      7      14.3489      0.00000
 Fermi energy:         0.6002683984

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      10.4287      0.00000
      3      10.4287      0.00000
      4      10.4307      0.00000
      5      15.1511      0.00000
      6      15.1511      0.00000
      7      15.1524      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6844      1.00000
      2       8.6786      0.00000
      3      10.1644      0.00000
      4      10.1660      0.00000
      5      14.7595      0.00000
      6      15.6830      0.00000
      7      15.6851      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8541      1.00000
      2       5.6516      0.00000
      3       9.6991      0.00000
      4       9.7006      0.00000
      5      14.0462      0.00000
      6      15.6877      0.00000
      7      15.6912      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5714      1.00000
      2       2.8707      0.00000
      3       9.3731      0.00000
      4       9.3744      0.00000
      5      13.6732      0.00000
      6      14.8702      0.00000
      7      14.8729      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.5703      1.00000
      2       1.3517      0.00000
      3       9.2639      0.00000
      4       9.2652      0.00000
      5      13.5456      0.00000
      6      14.5229      0.00000
      7      14.5254      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5900      1.00000
      2       9.3040      0.00000
      3       9.4952      0.00000
      4       9.4963      0.00000
      5      13.7314      0.00000
      6      16.4978      0.00000
      7      16.5949      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9407      1.00000
      2       6.7688      0.00000
      3       8.8750      0.00000
      4       9.1836      0.00000
      5      13.5345      0.00000
      6      15.1495      0.00000
      7      16.9028      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -2.7927      1.00000
      2       3.9246      0.00000
      3       8.4593      0.00000
      4       8.5861      0.00000
      5      13.1872      0.00000
      6      15.2669      0.00000
      7      16.4687      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.5060      1.00000
      2       1.8072      0.00000
      3       7.8251      0.00000
      4       8.6860      0.00000
      5      13.0677      0.00000
      6      15.1959      0.00000
      7      15.6236      0.00000

 k-point    10 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -1.8838      1.00000
      2       2.3577      0.00000
      3       7.4884      0.00000
      4       9.1345      0.00000
      5      13.6301      0.00000
      6      15.1225      0.00000
      7      15.3031      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.2250      1.00000
      2       4.8469      0.00000
      3       7.5676      0.00000
      4       9.7811      0.00000
      5      14.7062      0.00000
      6      15.2229      0.00000
      7      15.6765      0.00000

 k-point    12 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2185      1.00000
      2       7.5030      0.00000
      3       8.3528      0.00000
      4      10.2928      0.00000
      5      15.0094      0.00000
      6      15.9190      0.00000
      7      15.9453      0.00000

 k-point    13 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4778      1.00000
      2       6.9659      0.00000
      3       8.0930      0.00000
      4       8.0941      0.00000
      5      11.8913      0.00000
      6      12.9308      0.00000
      7      19.2204      0.00000

 k-point    14 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.5011      1.00000
      2       5.0240      0.00000
      3       6.9652      0.00000
      4       7.6868      0.00000
      5      11.6506      0.00000
      6      13.0333      0.00000
      7      19.1493      0.00000

 k-point    15 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.2111      1.00000
      2       2.9277      0.00000
      3       5.7110      0.00000
      4       7.7300      0.00000
      5      11.5223      0.00000
      6      15.3725      0.00000
      7      18.1390      0.00000

 k-point    16 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.8948      1.00000
      2       2.5325      0.00000
      3       4.9673      0.00000
      4       8.2117      0.00000
      5      12.0595      0.00000
      6      17.3012      0.00000
      7      17.4265      0.00000

 k-point    17 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -2.1173      1.00000
      2       4.2353      0.00000
      3       5.1139      0.00000
      4       9.0208      0.00000
      5      13.2125      0.00000
      6      16.9202      0.00000
      7      16.9259      0.00000

 k-point    18 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.7172      1.00000
      2       4.1830      0.00000
      3       7.1347      0.00000
      4       7.1357      0.00000
      5      10.7271      0.00000
      6      10.7914      0.00000
      7      22.1031      0.00000

 k-point    19 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.6159      1.00000
      2       2.9670      0.00000
      3       5.5638      0.00000
      4       7.0444      0.00000
      5      10.5445      0.00000
      6      12.1797      0.00000
      7      21.2874      0.00000

 k-point    20 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -0.1168      1.00000
      2       2.9305      0.00000
      3       3.7646      0.00000
      4       7.4245      0.00000
      5      10.9878      0.00000
      6      15.1631      0.00000
      7      19.8299      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -0.1355      1.00000
      2       2.1830      0.00000
      3       6.8033      0.00000
      4       6.8042      0.00000
      5      10.1372      0.00000
      6      10.3355      0.00000
      7      23.3897      0.00000

 k-point    22 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1260      1.00000
      2       5.7133      0.00000
      3       6.7872      0.00000
      4       8.8347      0.00000
      5      13.8643      0.00000
      6      14.0829      0.00000
      7      16.7043      0.00000

 k-point    23 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -1.8783      1.00000
      2       3.4817      0.00000
      3       6.1250      0.00000
      4       7.9990      0.00000
      5      13.5451      0.00000
      6      15.0207      0.00000
      7      16.6760      0.00000

 k-point    24 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -0.9298      1.00000
      2       2.0763      0.00000
      3       6.0667      0.00000
      4       7.5946      0.00000
      5      13.4604      0.00000
      6      14.8264      0.00000
      7      17.9442      0.00000

 k-point    25 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.4268      1.00000
      2       4.0049      0.00000
      3       5.7491      0.00000
      4       6.6042      0.00000
      5      12.4861      0.00000
      6      12.8288      0.00000
      7      18.4043      0.00000

 k-point    26 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.3384      1.00000
      2       2.9926      0.00000
      3       4.4457      0.00000
      4       6.2989      0.00000
      5      12.7712      0.00000
      6      15.3086      0.00000
      7      17.6226      0.00000

 k-point    27 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -0.7013      1.00000
      2       3.4494      0.00000
      3       4.0315      0.00000
      4       6.9175      0.00000
      5      13.4049      0.00000
      6      16.5464      0.00000
      7      16.6307      0.00000

 k-point    28 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -0.0118      1.00000
      2       2.5572      0.00000
      3       5.3939      0.00000
      4       5.7624      0.00000
      5      12.0104      0.00000
      6      12.4592      0.00000
      7      20.6336      0.00000

 k-point    29 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       0.1278      1.00000
      2       3.6637      0.00000
      3       3.6639      0.00000
      4       5.0520      0.00000
      5      14.3638      0.00000
      6      16.3489      0.00000
      7      16.3491      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
 18.762  26.178   0.000  -0.000   0.000   0.000  -0.000   0.000
 26.178  36.530   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.232  -0.000  -0.000   7.890  -0.000  -0.000
 -0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890  -0.000
  0.000   0.000  -0.000  -0.000   4.232  -0.000  -0.000   7.890
  0.000   0.000   7.890  -0.000  -0.000  14.719  -0.000  -0.000
 -0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.719  -0.000
  0.000   0.000  -0.000  -0.000   7.890  -0.000  -0.000  14.719
 pseudopotential strength for first ion, spin component:           2
 18.593  25.943   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.943  36.204   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.161  -0.000  -0.000   7.756  -0.000  -0.000
 -0.000  -0.000  -0.000   4.161  -0.000  -0.000   7.756  -0.000
  0.000   0.000  -0.000  -0.000   4.161  -0.000  -0.000   7.756
  0.000   0.000   7.756  -0.000  -0.000  14.468  -0.000  -0.000
 -0.000  -0.000  -0.000   7.756  -0.000  -0.000  14.468  -0.000
  0.000   0.000  -0.000  -0.000   7.756  -0.000  -0.000  14.468
 total augmentation occupancy for first ion, spin component:           1
  3.400  -0.961   0.000   0.000   0.000   0.000   0.000   0.000
 -0.961   0.631   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   1.734  -0.000   0.000  -0.370   0.000   0.000
  0.000   0.000  -0.000   1.734   0.000   0.000  -0.370  -0.000
 -0.000   0.000  -0.000   0.000   1.734   0.000  -0.000  -0.370
  0.000   0.000  -0.370   0.000   0.000   0.087  -0.000   0.000
  0.000   0.000   0.000  -0.370  -0.000  -0.000   0.087   0.000
  0.000   0.000   0.000  -0.000  -0.370   0.000   0.000   0.087
 total augmentation occupancy for first ion, spin component:           2
  1.904  -0.947   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.947   0.458   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   1.528  -0.000   0.000  -0.306   0.000   0.000
  0.000   0.000  -0.000   1.528   0.000   0.000  -0.306  -0.000
 -0.000   0.000   0.000   0.000   1.528  -0.000  -0.000  -0.306
 -0.000   0.000  -0.306   0.000  -0.000   0.068  -0.000   0.000
 -0.000   0.000   0.000  -0.306  -0.000  -0.000   0.068   0.000
  0.000   0.000  -0.000  -0.000  -0.306   0.000   0.000   0.068


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.927   0.595   0.000   1.523



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.558   0.000   0.646

    CHARGE:  cpu time    0.0016: real time    0.0016
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0035: real time    0.0035
    STRESS:  cpu time    0.0147: real time    0.0147
    FORCOR:  cpu time    0.0052: real time    0.0052
    FORHAR:  cpu time    0.0006: real time    0.0006
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.26699     1.26699     1.26699
  Ewald     -37.16809   -37.16809   -37.16809     0.00000    -0.00000     0.00000
  Hartree     1.02396     1.02396     1.02396     0.00000     0.00000     0.00000
  E(xc)     -11.90123   -11.90122   -11.90123    -0.00001    -0.00001    -0.00001
  Local     -12.09245   -12.09245   -12.09245     0.00017     0.00017     0.00017
  n-local    39.99440    39.27624    40.19266    -0.10770     0.37222    -0.00453
  augment    -6.75018    -6.75018    -6.75018    -0.00016    -0.00016    -0.00016
  Kinetic    21.78585    29.69165    25.97338     4.45804    -2.45387    -4.89100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01706     0.01706     0.01706     0.00000    -0.00000    -0.00000
  in kB       1.02875     1.02875     1.02875     0.00000    -0.00000    -0.00000
  external pressure =        1.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       26.57
      direct lattice vectors                 reciprocal lattice vectors
     2.368377208  2.368377208 -0.000000000     0.211115019  0.211115019 -0.211115019
     0.000000000  2.368377208  2.368377208    -0.211115019  0.211115019  0.211115019
     2.368377208  0.000000000  2.368377208     0.211115019 -0.211115019  0.211115019

  length of vectors
     3.349391168  3.349391168  3.349391168     0.365661940  0.365661940  0.365661940


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E-11 -.130E-11 0.911E-14   0.762E-16 0.219E-15 0.452E-16   -.689E-28 -.401E-26 -.123E-26   -.115E-15 -.810E-16 -.740E-16
 -----------------------------------------------------------------------------------------------
   -.129E-11 -.130E-11 0.911E-14   0.762E-16 0.219E-15 0.452E-16   -.689E-28 -.401E-26 -.123E-26   -.115E-15 -.810E-16 -.740E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23684      0.23684     -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  =        -1.97479978 eV

  energy  without entropy=       -1.97024688  energy(sigma->0) =       -1.97252333

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1044088E-01-0.104E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3077230E+01 0.308E+01


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


    POTLOK:  cpu time    0.0079: real time    0.0079


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


 stress matrix after NEB project (eV)
      0.01706      0.00000     -0.00000
      0.00000      0.01706      0.00000
      0.00000     -0.00000      0.01706
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.029549    0.017060
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.231E-58   g(Stress)= 0.842E-05

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.5359
 eigenvalue spectrum of G is 12.5359


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


 writing wavefunctions
     LOOP+:  cpu time    0.5807: real time    0.5807
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.927   0.595   0.000   1.523



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.088   0.558   0.000   0.646


 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):        3.086
                            User time (sec):        3.005
                          System time (sec):        0.080
                         Elapsed time (sec):        4.110
  
                   Maximum memory used (kb):       69840.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4791
                          Major page faults:            2
                 Voluntary context switches:         1103
