 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.04.26  16:24:25
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   PREC = accurate
   ENCUT = 600
   EDIFF = 1e-06
   EDIFFG = 1e-05
   IBRION = 2
   ISIF = 2
   ISYM = 2
   ISMEAR = 0
   SIGMA = 0.1
   LREAL = False
   NPAR = 11
   NSW = 300
   ISTART = 0
   LCHARG = False
   LPLANE = False
   LWAVE = False

 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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 value NPAR = 11 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 1 processes available:           |
|     NPAR = 1                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
 
 
 POSCAR:  C
  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
 


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


 ion  position               nearest neighbor table
   1  0.333  0.667  0.062-   2 1.45   2 1.54   4 1.57   2 1.77
   2  0.667  0.333  0.938-   1 1.45   1 1.54   3 1.57   1 1.77
   3  0.667  0.333  0.562-   4 1.45   4 1.54   2 1.57   4 1.77
   4  0.333  0.667  0.438-   3 1.45   3 1.54   1 1.57   3 1.77
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     2.7011299643
 B/A-ratio  =     1.6136730245
 C/A-ratio  =     1.5068234451
 COS(beta)  =    -0.2904620131
  
  Lattice vectors:
  
 A1 = (   1.2582600176,  -2.1793702796,   0.4907214069)
 A2 = (   1.2582600176,   2.1793702796,   0.4907214069)
 A3 = (  -2.5165200352,   0.0000000000,   3.1989142269)


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 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


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 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      22.9269

  direct lattice vectors                    reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.666666667  0.062193776
     0.666666667  0.333333333  0.937806224
     0.666666667  0.333333333  0.562193776
     0.333333333  0.666666667  0.437806224

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.099343537  0.057356018  0.000000000     0.250000000 -0.000000000  0.000000000
     0.000000000  0.114712035  0.000000000     0.000000000  0.250000000  0.000000000
    -0.046646733  0.000000000  0.119607008     0.000000000 -0.000000000  0.500000000

  Length of vectors
     0.114712035  0.114712035  0.128381284

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     16 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.250000      4.000000
  0.375000  0.125000  0.250000      4.000000
 -0.375000  0.125000  0.250000      4.000000
 -0.125000  0.125000  0.250000      4.000000
  0.125000  0.375000  0.250000      4.000000
  0.375000  0.375000  0.250000      4.000000
 -0.375000  0.375000  0.250000      4.000000
 -0.125000  0.375000  0.250000      4.000000
  0.125000 -0.375000  0.250000      4.000000
  0.375000 -0.375000  0.250000      4.000000
 -0.375000 -0.375000  0.250000      4.000000
 -0.125000 -0.375000  0.250000      4.000000
  0.125000 -0.125000  0.250000      4.000000
  0.375000 -0.125000  0.250000      4.000000
 -0.375000 -0.125000  0.250000      4.000000
 -0.125000 -0.125000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.026348  0.086034  0.059804      4.000000
  0.125692  0.143390  0.059804      4.000000
 -0.172339 -0.028678  0.059804      4.000000
 -0.072995  0.028678  0.059804      4.000000
  0.026348  0.200746  0.059804      4.000000
  0.125692  0.258102  0.059804      4.000000
 -0.172339  0.086034  0.059804      4.000000
 -0.072995  0.143390  0.059804      4.000000
  0.026348 -0.143390  0.059804      4.000000
  0.125692 -0.086034  0.059804      4.000000
 -0.172339 -0.258102  0.059804      4.000000
 -0.072995 -0.200746  0.059804      4.000000
  0.026348 -0.028678  0.059804      4.000000
  0.125692  0.028678  0.059804      4.000000
 -0.172339 -0.143390  0.059804      4.000000
 -0.072995 -0.086034  0.059804      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  17280
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9093
   dimension x,y,z NGX =    24 NGY =   20 NGZ =   36
   dimension x,y,z NGXF=    48 NGYF=   40 NGZF=   72
   support grid    NGXF=    48 NGYF=   40 NGZF=   72
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  14.77, 12.97, 14.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  29.54, 25.94, 28.63 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      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
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   5.39  5.12  8.35*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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-04   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.167E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     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 =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.73        38.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.452111  2.744092 28.689614  2.108627
  Thomas-Fermi vector in A             =   2.569531
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02634840  0.08603403  0.05980350       0.062
   0.12569194  0.14339004  0.05980350       0.062
  -0.17233867 -0.02867801  0.05980350       0.062
  -0.07299513  0.02867801  0.05980350       0.062
   0.02634840  0.20074606  0.05980350       0.062
   0.12569194  0.25810208  0.05980350       0.062
  -0.17233867  0.08603403  0.05980350       0.062
  -0.07299513  0.14339004  0.05980350       0.062
   0.02634840 -0.14339004  0.05980350       0.062
   0.12569194 -0.08603403  0.05980350       0.062
  -0.17233867 -0.25810208  0.05980350       0.062
  -0.07299513 -0.20074606  0.05980350       0.062
   0.02634840 -0.02867801  0.05980350       0.062
   0.12569194  0.02867801  0.05980350       0.062
  -0.17233867 -0.14339004  0.05980350       0.062
  -0.07299513 -0.08603403  0.05980350       0.062
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.25000000       0.062
   0.37500000  0.12500000  0.25000000       0.062
  -0.37500000  0.12500000  0.25000000       0.062
  -0.12500000  0.12500000  0.25000000       0.062
   0.12500000  0.37500000  0.25000000       0.062
   0.37500000  0.37500000  0.25000000       0.062
  -0.37500000  0.37500000  0.25000000       0.062
  -0.12500000  0.37500000  0.25000000       0.062
   0.12500000 -0.37500000  0.25000000       0.062
   0.37500000 -0.37500000  0.25000000       0.062
  -0.37500000 -0.37500000  0.25000000       0.062
  -0.12500000 -0.37500000  0.25000000       0.062
   0.12500000 -0.12500000  0.25000000       0.062
   0.37500000 -0.12500000  0.25000000       0.062
  -0.37500000 -0.12500000  0.25000000       0.062
  -0.12500000 -0.12500000  0.25000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333333  0.66666667  0.06219378
   0.66666667  0.33333333  0.93780622
   0.66666667  0.33333333  0.56219378
   0.33333333  0.66666667  0.43780622
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  1.45291352  0.25999219
   1.25826002  0.72645676  4.41108626
   1.25826002  0.72645676  2.84089212
   0.00000000  1.45291352  1.83018633
 


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


 k-point   1 :   0.1250 0.1250 0.2500  plane waves:     761
 k-point   2 :   0.3750 0.1250 0.2500  plane waves:     764
 k-point   3 :  -0.3750 0.1250 0.2500  plane waves:     764
 k-point   4 :  -0.1250 0.1250 0.2500  plane waves:     767
 k-point   5 :   0.1250 0.3750 0.2500  plane waves:     771
 k-point   6 :   0.3750 0.3750 0.2500  plane waves:     766
 k-point   7 :  -0.3750 0.3750 0.2500  plane waves:     765
 k-point   8 :  -0.1250 0.3750 0.2500  plane waves:     770
 k-point   9 :   0.1250-0.3750 0.2500  plane waves:     764
 k-point  10 :   0.3750-0.3750 0.2500  plane waves:     762
 k-point  11 :  -0.3750-0.3750 0.2500  plane waves:     759
 k-point  12 :  -0.1250-0.3750 0.2500  plane waves:     778
 k-point  13 :   0.1250-0.1250 0.2500  plane waves:     756
 k-point  14 :   0.3750-0.1250 0.2500  plane waves:     757
 k-point  15 :  -0.3750-0.1250 0.2500  plane waves:     762
 k-point  16 :  -0.1250-0.1250 0.2500  plane waves:     760

 maximum and minimum number of plane-waves per node :       778      756

 maximum number of plane-waves:       778
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    8
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -8


 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    45639. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        846. kBytes
   fftplans  :       4836. kBytes
   grid      :       7457. kBytes
   one-center:         12. kBytes
   wavefun   :       2488. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 17
  (NGX  = 48   NGY  = 40   NGZ  = 72)
  gives a total of   2057 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         8647 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.624
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 4

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0229: real time    0.0229
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.1296: real time    0.1296
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1549: real time    0.1549

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3882300E+02  (-0.9367845E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -35.52476200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.61113475
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00734029
  eigenvalues    EBANDS =        70.74549802
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        38.82300357 eV

  energy without entropy =       38.83034387  energy(sigma->0) =       38.82667372


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




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


     EDDAV:  cpu time    0.1818: real time    0.1818
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1819: real time    0.1819

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.6934125E+02  (-0.6286482E+02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -35.52476200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.61113475
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.39690861
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -30.51824554 eV

  energy without entropy =      -30.51824554  energy(sigma->0) =      -30.51824554


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




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


     EDDAV:  cpu time    0.1737: real time    0.1737
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1739: real time    0.1739

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2363836E+01  (-0.2344407E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -35.52476200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.61113475
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.96692735
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.88208150 eV

  energy without entropy =      -32.88208150  energy(sigma->0) =      -32.88208150


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




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


     EDDAV:  cpu time    0.1667: real time    0.1667
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1669: real time    0.1669

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.2502457E-01  (-0.2501118E-01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -35.52476200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.61113475
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.99195192
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.90710607 eV

  energy without entropy =      -32.90710607  energy(sigma->0) =      -32.90710607


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




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


     EDDAV:  cpu time    0.1769: real time    0.1769
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1953: real time    0.1953

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.5794453E-03  (-0.5793186E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3805898 magnetization 

 Broyden mixing:
  rms(total) = 0.75773E+00    rms(broyden)= 0.75771E+00
  rms(prec ) = 0.14894E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -35.52476200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.61113475
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.99253137
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.90768551 eV

  energy without entropy =      -32.90768551  energy(sigma->0) =      -32.90768551


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




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


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1610: real time    0.1610
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2077: real time    0.2078

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.9297419E+00  (-0.6758002E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3711913 magnetization 

 Broyden mixing:
  rms(total) = 0.44343E+00    rms(broyden)= 0.44343E+00
  rms(prec ) = 0.80698E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2777
  2.2777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -42.69274359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.22957249
  PAW double counting   =       731.20683517     -733.71280206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.71509806
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.97794358 eV

  energy without entropy =      -31.97794358  energy(sigma->0) =      -31.97794358


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




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


    POTLOK:  cpu time    0.0328: real time    0.0328
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1734: real time    0.1734
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2268: real time    0.2268

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.2951537E+00  (-0.7562861E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3609633 magnetization 

 Broyden mixing:
  rms(total) = 0.10400E+00    rms(broyden)= 0.10400E+00
  rms(prec ) = 0.12769E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3630
  2.0317  2.6943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -51.48703724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.01152495
  PAW double counting   =      1261.70499181    -1264.42697652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.23861082
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.68278985 eV

  energy without entropy =      -31.68278985  energy(sigma->0) =      -31.68278985


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




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


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1740: real time    0.1740
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2195: real time    0.2195

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.2070417E-02  (-0.2494862E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3610976 magnetization 

 Broyden mixing:
  rms(total) = 0.87615E-02    rms(broyden)= 0.87603E-02
  rms(prec ) = 0.13679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8935
  1.2952  2.4866  1.8988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -51.45772414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.02492058
  PAW double counting   =      1433.26779972    -1435.93564118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.13968842
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.68486026 eV

  energy without entropy =      -31.68486026  energy(sigma->0) =      -31.68486026


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




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


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1801: real time    0.1801
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2255: real time    0.2255

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4342935E-05  (-0.7397083E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3609727 magnetization 

 Broyden mixing:
  rms(total) = 0.38708E-02    rms(broyden)= 0.38706E-02
  rms(prec ) = 0.60490E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9518
  1.1264  2.4030  2.4030  1.8748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -51.51847193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.02932278
  PAW double counting   =      1423.66053880    -1426.33108189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.19873129
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.68486461 eV

  energy without entropy =      -31.68486461  energy(sigma->0) =      -31.68486461


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




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


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1709: real time    0.1709
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2170: real time    0.2170

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2684142E-04  (-0.5660558E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3609867 magnetization 

 Broyden mixing:
  rms(total) = 0.96358E-03    rms(broyden)= 0.96356E-03
  rms(prec ) = 0.15234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8393
  2.5401  2.5401  1.9494  1.0834  1.0834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -51.52419408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.03007238
  PAW double counting   =      1421.74283306    -1424.41073896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.20103981
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.68489145 eV

  energy without entropy =      -31.68489145  energy(sigma->0) =      -31.68489145


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




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


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1871: real time    0.1871
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2341: real time    0.2341

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2988216E-05  (-0.4137188E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3609864 magnetization 

 Broyden mixing:
  rms(total) = 0.46396E-03    rms(broyden)= 0.46396E-03
  rms(prec ) = 0.63939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8818
  2.6511  2.6511  1.9879  1.9143  1.0432  1.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -51.52737641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.03049419
  PAW double counting   =      1421.55491157    -1424.22230368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.20328355
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.68489444 eV

  energy without entropy =      -31.68489444  energy(sigma->0) =      -31.68489444


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




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


    POTLOK:  cpu time    0.0267: real time    0.0267
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1377: real time    0.1377
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1673: real time    0.1673

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.5208873E-06  (-0.4433351E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3609864 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -694.65287063
  -Hartree energ DENC   =       -51.53079046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.03083279
  PAW double counting   =      1420.89186447    -1423.55926082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.20636273
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.68489496 eV

  energy without entropy =      -31.68489496  energy(sigma->0) =      -31.68489496


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6885       2 -45.6885       3 -45.6885       4 -45.6885
 
 
 
 E-fermi :  11.5390     XC(G=0): -13.2848     alpha+bet :-17.4857

 Fermi energy:        11.5390325619

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5153      2.00000
      2      -5.6962      2.00000
      3      -0.3181      2.00000
      4       1.9189      2.00000
      5       4.4458      2.00000
      6       5.0256      2.00000
      7       7.9764      2.00000
      8       9.9225      2.00000
      9      13.9779      0.00000
     10      14.3020      0.00000
     11      17.2343      0.00000
     12      17.6675      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6412      2.00000
      2      -3.6279      2.00000
      3      -2.6863      2.00000
      4       0.0454      2.00000
      5       1.3204      2.00000
      6       2.2374      2.00000
      7       6.0432      2.00000
      8       8.7144      2.00000
      9      13.7484      0.00000
     10      16.1531      0.00000
     11      16.3481      0.00000
     12      19.1327      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.9937      2.00000
      2      -7.4827      2.00000
      3      -0.8283      2.00000
      4       2.2283      2.00000
      5       3.5430      2.00000
      6       5.1567      2.00000
      7       5.7573      2.00000
      8       7.0528      2.00000
      9      13.1870      0.00000
     10      15.5805      0.00000
     11      17.7855      0.00000
     12      19.1285      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7101      2.00000
      2      -7.9642      2.00000
      3       1.5832      2.00000
      4       3.8627      2.00000
      5       4.8445      2.00000
      6       7.1183      2.00000
      7       8.8356      2.00000
      8       9.4869      2.00000
      9      13.0940      0.00000
     10      13.9348      0.00000
     11      17.2403      0.00000
     12      18.4082      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1474      2.00000
      2      -3.6035      2.00000
      3      -2.4073      2.00000
      4      -0.0974      2.00000
      5       2.0561      2.00000
      6       2.8645      2.00000
      7       4.6945      2.00000
      8       7.0407      2.00000
      9      13.4307      0.00000
     10      14.2648      0.00000
     11      16.0620      0.00000
     12      19.2571      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.3360      2.00000
      2      -4.1773      2.00000
      3      -2.7351      2.00000
      4      -0.5561      2.00000
      5       1.6472      2.00000
      6       2.5021      2.00000
      7       4.1492      2.00000
      8       7.3600      2.00000
      9      13.2799      0.00000
     10      16.1970      0.00000
     11      19.3864      0.00000
     12      20.5633      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3775      2.00000
      2      -6.8444      2.00000
      3      -2.5059      2.00000
      4       1.9527      2.00000
      5       3.8821      2.00000
      6       4.4404      2.00000
      7       5.9839      2.00000
      8       7.5006      2.00000
      9      12.8723      0.00000
     10      15.0650      0.00000
     11      15.6788      0.00000
     12      19.6693      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5216      2.00000
      2      -5.9067      2.00000
      3      -0.4468      2.00000
      4       1.5096      2.00000
      5       2.9345      2.00000
      6       4.5731      2.00000
      7       5.0515      2.00000
      8       7.8092      2.00000
      9      12.7371      0.00000
     10      15.4262      0.00000
     11      17.8824      0.00000
     12      19.6444      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0652      2.00000
      2      -4.3877      2.00000
      3      -0.8274      2.00000
      4       1.0063      2.00000
      5       2.0691      2.00000
      6       3.7289      2.00000
      7       5.8949      2.00000
      8       8.5865      2.00000
      9      13.7546      0.00000
     10      14.3628      0.00000
     11      16.6953      0.00000
     12      18.6160      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9070      2.00000
      2      -3.0355      2.00000
      3      -2.2300      2.00000
      4      -0.2471      2.00000
      5       0.7963      2.00000
      6       4.1542      2.00000
      7       6.2287      2.00000
      8      10.0939      2.00000
      9      14.0924      0.00000
     10      15.0493      0.00000
     11      16.4363      0.00000
     12      19.3820      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.3449      2.00000
      2      -4.0713      2.00000
      3      -2.3563      2.00000
      4      -0.0147      2.00000
      5       0.2336      2.00000
      6       1.8113      2.00000
      7       4.0996      2.00000
      8       8.5344      2.00000
      9      14.4265      0.00000
     10      17.9624      0.00000
     11      19.1053      0.00000
     12      19.3559      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5890      2.00000
      2      -4.3877      2.00000
      3      -2.7860      2.00000
      4      -0.4976      2.00000
      5       2.1853      2.00000
      6       3.9213      2.00000
      7       5.0701      2.00000
      8       6.9078      2.00000
      9      12.4873      0.00000
     10      15.8824      0.00000
     11      18.3618      0.00000
     12      18.4859      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2624      2.00000
      2      -6.3844      2.00000
      3      -0.8467      2.00000
      4       3.7379      2.00000
      5       5.4136      2.00000
      6       7.1440      2.00000
      7       8.7342      2.00000
      8      10.6145      2.00000
      9      14.0954      0.00000
     10      14.1645      0.00000
     11      17.3583      0.00000
     12      17.7493      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.5987      2.00000
      2      -3.3007      2.00000
      3      -1.4870      2.00000
      4       0.2063      2.00000
      5       1.7930      2.00000
      6       3.7143      2.00000
      7       4.7697      2.00000
      8      11.0705      2.00000
      9      14.8671      0.00000
     10      16.2811      0.00000
     11      18.2792      0.00000
     12      18.8800      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.5626      2.00000
      2      -5.6134      2.00000
      3      -3.2542      2.00000
      4       0.8093      2.00000
      5       2.4951      2.00000
      6       3.5036      2.00000
      7       5.0762      2.00000
      8       7.8609      2.00000
      9      13.5711      0.00000
     10      15.7024      0.00000
     11      17.0038      0.00000
     12      20.1212      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9663      2.00000
      2      -7.2552      2.00000
      3       1.5636      2.00000
      4       2.5049      2.00000
      5       3.6957      2.00000
      6       6.2272      2.00000
      7       7.0287      2.00000
      8       8.7007      2.00000
      9      12.8012      0.00000
     10      14.7088      0.00000
     11      17.6317      0.00000
     12      18.7476      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.451  12.551  -0.002   0.000   0.001   0.005  -0.001  -0.004
 12.551  16.667  -0.002   0.000   0.001   0.007  -0.001  -0.006
 -0.002  -0.002  -3.678   0.002   0.001   7.206  -0.003   0.000
  0.000   0.000   0.002  -3.677  -0.002  -0.003   7.204   0.005
  0.001   0.001   0.001  -0.002  -3.680   0.000   0.005   7.209
  0.005   0.007   7.206  -0.003   0.000 -16.213   0.006  -0.002
 -0.001  -0.001  -0.003   7.204   0.005   0.006 -16.209  -0.011
 -0.004  -0.006   0.000   0.005   7.209  -0.002  -0.011 -16.218
 total augmentation occupancy for first ion, spin component:           1
  6.966  -3.045   0.061   0.116   0.415   0.006   0.022   0.067
 -3.045   1.451  -0.035  -0.078  -0.255  -0.002  -0.013  -0.036
  0.061  -0.035   1.537  -0.022  -0.149   0.125  -0.008  -0.020
  0.116  -0.078  -0.022   1.493  -0.071  -0.008   0.116   0.007
  0.415  -0.255  -0.149  -0.071   1.500  -0.020   0.007   0.119
  0.006  -0.002   0.125  -0.008  -0.020   0.012  -0.001  -0.002
  0.022  -0.013  -0.008   0.116   0.007  -0.001   0.012   0.001
  0.067  -0.036  -0.020   0.007   0.119  -0.002   0.001   0.012


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


    CHARGE:  cpu time    0.0187: real time    0.0187
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0228: real time    0.0228
    STRESS:  cpu time    0.0738: real time    0.0738
    FORCOR:  cpu time    0.0276: real time    0.0276
    FORHAR:  cpu time    0.0057: real time    0.0057
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -244.37417  -236.73433  -213.54416    -0.00000    -0.00000     6.18403
  Hartree    11.29803    14.55815    25.67496     0.00000     0.00000    -0.22090
  E(xc)     -60.49824   -60.45328   -60.27067    -0.00000    -0.00000     0.17198
  Local      -0.37516   -13.52483   -49.31484    -0.00000    -0.00000    -5.62417
  n-local   -12.99854   -12.81986   -13.79901    -0.06910    -0.03458     2.65289
  augment    -1.38595    -1.36475    -1.34498     0.00002    -0.00001    -0.02699
  Kinetic   255.62130   254.83897   255.11423     0.48122     0.28814   -24.58523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.61509     1.82788    -0.15666    -0.00000    -0.00000   -21.44841
  in kB     322.51220   127.73598   -10.94781    -0.00000    -0.00000 -1498.85921
  external pressure =      146.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.308E+02 0.281E+01 0.123E+02   -.321E+02 -.599E+00 -.124E+02   0.123E+01 0.275E-01 0.126E+01   0.102E-03 0.668E-04 0.902E-04
   -.308E+02 -.281E+01 -.123E+02   0.321E+02 0.599E+00 0.124E+02   -.123E+01 -.275E-01 -.126E+01   -.102E-03 -.668E-04 -.902E-04
   0.308E+02 -.281E+01 0.123E+02   -.321E+02 0.599E+00 -.124E+02   0.123E+01 -.275E-01 0.126E+01   0.102E-03 -.668E-04 0.902E-04
   -.308E+02 0.281E+01 -.123E+02   0.321E+02 -.599E+00 0.124E+02   -.123E+01 0.275E-01 -.126E+01   -.102E-03 0.668E-04 -.902E-04
 -----------------------------------------------------------------------------------------------
   0.818E-11 -.154E-10 0.153E-11   -.711E-14 0.411E-14 0.533E-14   0.222E-15 -.347E-17 -.222E-15   0.999E-15 0.302E-14 -.226E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45291      0.25999        -0.131810      2.243508      1.217534
      1.25826      0.72646      4.41109         0.131810     -2.243508     -1.217534
      1.25826      0.72646      2.84089        -0.131810     -2.243508      1.217534
      0.00000      1.45291      1.83019         0.131810      2.243508     -1.217534
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -31.68489496 eV

  energy  without entropy=      -31.68489496  energy(sigma->0) =      -31.68489496
 


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


    POTLOK:  cpu time    0.0344: real time    0.0344


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    2.5708: real time    2.5709


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


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1596: real time    0.1596
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2067: real time    0.2067

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4010869E+00  (-0.1478564E+02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3606377 magnetization 

 Broyden mixing:
  rms(total) = 0.29525E+00    rms(broyden)= 0.29519E+00
  rms(prec ) = 0.49846E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -54.33745368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.20614510
  PAW double counting   =      1420.99482499    -1423.66221558
  entropy T*S    EENTRO =        -0.00000128
  eigenvalues    EBANDS =         9.82857550
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.28380757 eV

  energy without entropy =      -31.28380630  energy(sigma->0) =      -31.28380694


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




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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1848: real time    0.1848
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2314: real time    0.2314

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.2013206E+00  (-0.3057810E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3700021 magnetization 

 Broyden mixing:
  rms(total) = 0.15784E+00    rms(broyden)= 0.15782E+00
  rms(prec ) = 0.30673E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0512
  1.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -54.48069510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.21171396
  PAW double counting   =      1537.68887287    -1540.34556897
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =         9.75423175
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.48512822 eV

  energy without entropy =      -31.48512813  energy(sigma->0) =      -31.48512817


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




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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1698: real time    0.1698
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2158: real time    0.2158

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.4596086E-01  (-0.7692737E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3683894 magnetization 

 Broyden mixing:
  rms(total) = 0.61939E-01    rms(broyden)= 0.61937E-01
  rms(prec ) = 0.10958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5755
  0.9990  2.1520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -55.36384395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28065326
  PAW double counting   =      1540.38800085    -1543.08357106
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        10.65327618
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.43916735 eV

  energy without entropy =      -31.43916735  energy(sigma->0) =      -31.43916735


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




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


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1873: real time    0.1873
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2342: real time    0.2342

 eigenvalue-minimisations  :   508
 total energy-change (2. order) : 0.3449846E-02  (-0.2277246E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3673467 magnetization 

 Broyden mixing:
  rms(total) = 0.13558E-01    rms(broyden)= 0.13557E-01
  rms(prec ) = 0.22510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7404
  1.0114  2.1049  2.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -55.81644996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31701067
  PAW double counting   =      1542.24597653    -1544.96058143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09200932
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.43571751 eV

  energy without entropy =      -31.43571751  energy(sigma->0) =      -31.43571751


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




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


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1742: real time    0.1742
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2214: real time    0.2214

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1663265E-03  (-0.2230416E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3672435 magnetization 

 Broyden mixing:
  rms(total) = 0.48059E-02    rms(broyden)= 0.48059E-02
  rms(prec ) = 0.71944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5465
  2.4206  1.9743  1.0051  0.7860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -55.76001654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31295752
  PAW double counting   =      1544.76927364    -1547.48204721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.03763140
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.43588383 eV

  energy without entropy =      -31.43588383  energy(sigma->0) =      -31.43588383


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




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


    POTLOK:  cpu time    0.0265: real time    0.0265
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1917: real time    0.1920
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2406: real time    0.2408

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.9065761E-05  (-0.5338818E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3671842 magnetization 

 Broyden mixing:
  rms(total) = 0.19143E-02    rms(broyden)= 0.19143E-02
  rms(prec ) = 0.23143E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6377
  0.9651  1.0914  2.4304  1.8509  1.8509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -55.78425603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31497500
  PAW double counting   =      1544.11661040    -1546.83011901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.06059750
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.43587477 eV

  energy without entropy =      -31.43587477  energy(sigma->0) =      -31.43587477


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




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


    POTLOK:  cpu time    0.0260: real time    0.0260
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1887: real time    0.1888
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2364: real time    0.2365

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1279199E-05  (-0.6496559E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3671670 magnetization 

 Broyden mixing:
  rms(total) = 0.50441E-03    rms(broyden)= 0.50440E-03
  rms(prec ) = 0.71758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6441
  2.5494  2.5494  1.7427  1.0978  1.0026  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -55.78896169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31539268
  PAW double counting   =      1542.76122101    -1545.47454559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.06470017
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.43587605 eV

  energy without entropy =      -31.43587604  energy(sigma->0) =      -31.43587605


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




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


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1346: real time    0.1346
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1630: real time    0.1630

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1624489E-06  (-0.8726329E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3671670 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -686.24264960
  -Hartree energ DENC   =       -55.78683248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31523973
  PAW double counting   =      1542.39261968    -1545.10574497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.06252446
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.43587621 eV

  energy without entropy =      -31.43587621  energy(sigma->0) =      -31.43587621


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7938       2 -45.7938       3 -45.7938       4 -45.7938
 
 
 
 E-fermi :  11.2454     XC(G=0): -13.2571     alpha+bet :-17.4857

 Fermi energy:        11.2453675269

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.6788      2.00000
      2      -6.0196      2.00000
      3      -1.0939      2.00000
      4       1.3779      2.00000
      5       4.0310      2.00000
      6       5.6230      2.00000
      7       8.1050      2.00000
      8       8.9164      2.00000
      9      12.6690      0.00000
     10      14.6644      0.00000
     11      16.4680      0.00000
     12      18.0757      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.8804      2.00000
      2      -4.5230      2.00000
      3      -2.5185      2.00000
      4       0.4663      2.00000
      5       0.7901      2.00000
      6       2.0395      2.00000
      7       6.5265      2.00000
      8       7.2718      2.00000
      9      13.0316      0.00000
     10      14.6865      0.00000
     11      15.6272      0.00000
     12      20.3148      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.3251      2.00000
      2      -7.6943      2.00000
      3      -0.5778      2.00000
      4       1.6247      2.00000
      5       2.7343      2.00000
      6       4.1925      2.00000
      7       6.1090      2.00000
      8       7.9277      2.00000
      9      12.4725      0.00000
     10      13.7415      0.00000
     11      16.5679      0.00000
     12      19.3031      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8898      2.00000
      2      -8.1932      2.00000
      3       0.4548      2.00000
      4       3.2500      2.00000
      5       5.0320      2.00000
      6       6.5748      2.00000
      7       8.8281      2.00000
      8      10.8598      2.00000
      9      11.6332      0.00000
     10      13.1898      0.00000
     11      16.1211      0.00000
     12      17.0019      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1196      2.00000
      2      -4.6900      2.00000
      3      -2.6539      2.00000
      4      -0.5436      2.00000
      5       2.0112      2.00000
      6       3.3180      2.00000
      7       4.7653      2.00000
      8       5.4802      2.00000
      9      13.5929      0.00000
     10      14.0580      0.00000
     11      17.0737      0.00000
     12      21.2793      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.4431      2.00000
      2      -5.2939      2.00000
      3      -2.5387      2.00000
      4      -0.2284      2.00000
      5       1.7157      2.00000
      6       2.0495      2.00000
      7       4.5308      2.00000
      8       5.5165      2.00000
      9      13.0992      0.00000
     10      15.2581      0.00000
     11      18.6356      0.00000
     12      20.8637      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.7974      2.00000
      2      -7.0102      2.00000
      3      -2.3988      2.00000
      4       1.3501      2.00000
      5       2.8673      2.00000
      6       4.4111      2.00000
      7       5.9281      2.00000
      8       8.4332      2.00000
      9      11.6540      0.00000
     10      13.8087      0.00000
     11      14.8671      0.00000
     12      19.8668      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.7127      2.00000
      2      -6.1186      2.00000
      3      -1.3459      2.00000
      4       0.9596      2.00000
      5       2.2243      2.00000
      6       4.7067      2.00000
      7       5.2115      2.00000
      8       7.9821      2.00000
      9      12.2845      0.00000
     10      15.2474      0.00000
     11      17.9191      0.00000
     12      20.2673      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2170      2.00000
      2      -4.8075      2.00000
      3      -1.5764      2.00000
      4       0.2902      2.00000
      5       1.9987      2.00000
      6       4.2724      2.00000
      7       6.3235      2.00000
      8       6.8997      2.00000
      9      13.3651      0.00000
     10      14.6076      0.00000
     11      17.5523      0.00000
     12      18.7363      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1278      2.00000
      2      -3.8932      2.00000
      3      -2.2835      2.00000
      4      -0.2400      2.00000
      5       0.9247      2.00000
      6       3.6726      2.00000
      7       7.1254      2.00000
      8       8.6960      2.00000
      9      12.6526      0.00000
     10      13.3797      0.00000
     11      16.1846      0.00000
     12      20.8871      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8374      2.00000
      2      -3.8020      2.00000
      3      -2.8498      2.00000
      4      -0.9823      2.00000
      5       0.2187      2.00000
      6       1.7792      2.00000
      7       4.7284      2.00000
      8       7.5744      2.00000
      9      13.2883      0.00000
     10      16.9669      0.00000
     11      18.5842      0.00000
     12      19.6999      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6753      2.00000
      2      -4.6878      2.00000
      3      -3.3298      2.00000
      4      -1.4927      2.00000
      5       2.5494      2.00000
      6       3.1615      2.00000
      7       5.0542      2.00000
      8       7.0516      2.00000
      9      12.1405      0.00000
     10      15.6089      0.00000
     11      18.1590      0.00000
     12      19.9553      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.4237      2.00000
      2      -6.6800      2.00000
      3      -1.5626      2.00000
      4       3.2151      2.00000
      5       5.3005      2.00000
      6       7.1443      2.00000
      7       9.2199      2.00000
      8       9.9403      2.00000
      9      12.3559      0.00000
     10      13.2851      0.00000
     11      16.5583      0.00000
     12      17.3234      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.8045      2.00000
      2      -3.8182      2.00000
      3      -2.2429      2.00000
      4       0.5159      2.00000
      5       2.3757      2.00000
      6       2.9356      2.00000
      7       5.3254      2.00000
      8       9.3433      2.00000
      9      13.6994      0.00000
     10      14.3003      0.00000
     11      18.1359      0.00000
     12      20.3528      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.1063      2.00000
      2      -5.6593      2.00000
      3      -3.2398      2.00000
      4       0.3440      2.00000
      5       1.5106      2.00000
      6       3.6172      2.00000
      7       5.7037      2.00000
      8       7.4037      2.00000
      9      12.4509      0.00000
     10      14.8646      0.00000
     11      16.2418      0.00000
     12      20.8537      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.1529      2.00000
      2      -7.4841      2.00000
      3       0.3260      2.00000
      4       2.0804      2.00000
      5       3.4318      2.00000
      6       6.0667      2.00000
      7       7.0303      2.00000
      8       9.4187      2.00000
      9      11.9838      0.00000
     10      14.4380      0.00000
     11      16.5584      0.00000
     12      18.6059      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.462  12.565   0.001   0.001   0.001  -0.005  -0.003  -0.003
 12.565  16.685   0.001   0.001   0.001  -0.006  -0.003  -0.004
  0.001   0.001  -3.684   0.003  -0.000   7.214  -0.005   0.001
  0.001   0.001   0.003  -3.683  -0.001  -0.005   7.210   0.002
  0.001   0.001  -0.000  -0.001  -3.681   0.001   0.002   7.209
 -0.005  -0.006   7.214  -0.005   0.001 -16.219   0.008  -0.002
 -0.003  -0.003  -0.005   7.210   0.002   0.008 -16.212  -0.006
 -0.003  -0.004   0.001   0.002   7.209  -0.002  -0.006 -16.215
 total augmentation occupancy for first ion, spin component:           1
  7.489  -3.324   0.486   0.188   0.263   0.068   0.031   0.044
 -3.324   1.595  -0.272  -0.118  -0.188  -0.032  -0.017  -0.024
  0.486  -0.272   1.631  -0.141  -0.098   0.138  -0.023  -0.016
  0.188  -0.118  -0.141   1.700  -0.066  -0.023   0.144  -0.000
  0.263  -0.188  -0.098  -0.066   1.330  -0.016   0.000   0.096
  0.068  -0.032   0.138  -0.023  -0.016   0.014  -0.003  -0.002
  0.031  -0.017  -0.023   0.144   0.000  -0.003   0.015   0.000
  0.044  -0.024  -0.016  -0.000   0.096  -0.002   0.000   0.009


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


    CHARGE:  cpu time    0.0183: real time    0.0183
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0822: real time    0.0826
    FORCOR:  cpu time    0.0269: real time    0.0269
    FORHAR:  cpu time    0.0057: real time    0.0057
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -317.13872  -202.46459  -166.63919    -0.00000     0.00000    -5.83842
  Hartree    -0.57569    22.82795    33.53471     0.00000     0.00000    -2.13737
  E(xc)     -61.02729   -60.68203   -60.52110    -0.00000    -0.00000     0.11253
  Local      74.54747   -50.65800   -97.04074    -0.00000    -0.00000     6.65734
  n-local   -12.41218   -12.84115   -13.88605    -0.02107    -0.02332     1.64731
  augment    -1.39416    -1.44889    -1.43396     0.00000    -0.00001    -0.01152
  Kinetic   263.75052   254.23525   254.35793     0.59976    -0.06920   -14.81503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.07777     6.29636     5.69942    -0.00000    -0.00000   -14.38516
  in kB     215.08103   440.00239   398.28737    -0.00000    -0.00000 -1005.26504
  external pressure =      351.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+02 0.250E+02 0.142E+02   -.227E+02 -.272E+02 -.150E+02   0.293E+01 -.118E+01 0.733E+00   -.139E-04 0.220E-03 -.475E-03
   -.222E+02 -.250E+02 -.142E+02   0.227E+02 0.272E+02 0.150E+02   -.293E+01 0.118E+01 -.733E+00   0.139E-04 -.220E-03 0.475E-03
   0.222E+02 -.250E+02 0.142E+02   -.227E+02 0.272E+02 -.150E+02   0.293E+01 0.118E+01 0.733E+00   -.139E-04 -.220E-03 -.475E-03
   -.222E+02 0.250E+02 -.142E+02   0.227E+02 -.272E+02 0.150E+02   -.293E+01 -.118E+01 -.733E+00   0.139E-04 0.220E-03 0.475E-03
 -----------------------------------------------------------------------------------------------
   0.959E-11 -.147E-10 0.362E-11   0.000E+00 0.000E+00 0.533E-14   0.444E-15 0.000E+00 -.111E-15   -.184E-14 0.698E-15 -.313E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00636      1.56115      0.31873         2.484089     -3.397006     -0.088503
      1.26462      0.61822      4.35235        -2.484089      3.397006      0.088503
      1.25190      0.61822      2.89963         2.484089      3.397006     -0.088503
      0.00636      1.56115      1.77145        -2.484089     -3.397006      0.088503
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -31.43587621 eV

  energy  without entropy=      -31.43587621  energy(sigma->0) =      -31.43587621
 
 d Force =-0.1469763E+00[-0.155E+01, 0.126E+01]  d Energy =-0.2490187E+00 0.102E+00
 d Force =-0.8542961E+01[-0.147E+02,-0.235E+01]  d Ewald  =-0.8410221E+01-0.133E+00


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


    POTLOK:  cpu time    0.0281: real time    0.0281


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


 Steepest descent step on ions:
 trial-energy change:    0.249019  1 .order    0.146976   -1.260694    1.554647
  (g-gl).g = 0.126E+01      g.g   = 0.126E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.126E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.39579  (harmonic =   0.44779) maximal distance =0.04283728
 next E    =   -31.928053   (d E  =  -0.24316)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    1.9496: real time    1.9504


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


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1491: real time    0.1491
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1951: real time    0.1951

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4702639E+00  (-0.5531179E+01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3568868 magnetization 

 Broyden mixing:
  rms(total) = 0.15367E+00    rms(broyden)= 0.15362E+00
  rms(prec ) = 0.30291E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.95270191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.13954490
  PAW double counting   =      1542.40199274    -1545.11512501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.50175323
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.90613996 eV

  energy without entropy =      -31.90613996  energy(sigma->0) =      -31.90613996


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




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


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1868: real time    0.1868
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2321: real time    0.2321

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.4947743E-01  (-0.9499899E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3609769 magnetization 

 Broyden mixing:
  rms(total) = 0.10230E+00    rms(broyden)= 0.10229E+00
  rms(prec ) = 0.19116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
  1.2018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.56320797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.10458517
  PAW double counting   =      1531.25978070    -1533.94385439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.06868301
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.95561739 eV

  energy without entropy =      -31.95561739  energy(sigma->0) =      -31.95561739


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




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


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1671: real time    0.1671
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2140: real time    0.2140

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1972721E-01  (-0.3743431E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3617599 magnetization 

 Broyden mixing:
  rms(total) = 0.25237E-01    rms(broyden)= 0.25235E-01
  rms(prec ) = 0.38045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5989
  1.0361  2.1617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.50756087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.09845259
  PAW double counting   =      1474.40064904    -1477.07649236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.03066533
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93589018 eV

  energy without entropy =      -31.93589018  energy(sigma->0) =      -31.93589018


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




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


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1959: real time    0.1959
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2441: real time    0.2442

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.4330024E-03  (-0.7352200E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3618645 magnetization 

 Broyden mixing:
  rms(total) = 0.10313E-01    rms(broyden)= 0.10313E-01
  rms(prec ) = 0.14423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7319
  1.0179  2.0889  2.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.51297230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.09862253
  PAW double counting   =      1458.81669811    -1461.49117459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.03410699
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93632318 eV

  energy without entropy =      -31.93632318  energy(sigma->0) =      -31.93632318


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




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


    POTLOK:  cpu time    0.0264: real time    0.0264
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1772: real time    0.1772
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2249: real time    0.2249

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.2056133E-05  (-0.2430225E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3618445 magnetization 

 Broyden mixing:
  rms(total) = 0.23762E-02    rms(broyden)= 0.23761E-02
  rms(prec ) = 0.38807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6257
  2.5617  1.7616  0.9846  1.1951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.52413359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.09932303
  PAW double counting   =      1450.63237506    -1453.30683635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.04455463
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93632112 eV

  energy without entropy =      -31.93632112  energy(sigma->0) =      -31.93632112


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




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


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1770: real time    0.1770
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2231: real time    0.2231

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.4885426E-05  (-0.2550734E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3618586 magnetization 

 Broyden mixing:
  rms(total) = 0.44840E-03    rms(broyden)= 0.44839E-03
  rms(prec ) = 0.76599E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6194
  2.4575  1.9213  1.0152  1.1132  1.5895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.52492863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.09930655
  PAW double counting   =      1448.52734803    -1451.20157821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.04513991
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93631624 eV

  energy without entropy =      -31.93631624  energy(sigma->0) =      -31.93631624


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




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


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1518: real time    0.1518
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1798: real time    0.1798

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1197421E-06  (-0.1546171E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3618586 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.81057087
  -Hartree energ DENC   =       -52.52502989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.09927247
  PAW double counting   =      1448.86281811    -1451.53704058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.04526768
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93631612 eV

  energy without entropy =      -31.93631612  energy(sigma->0) =      -31.93631612


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7038       2 -45.7038       3 -45.7038       4 -45.7038
 
 
 
 E-fermi :  10.9031     XC(G=0): -13.2775     alpha+bet :-17.4857

 Fermi energy:        10.9031254588

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5417      2.00000
      2      -5.7601      2.00000
      3      -0.5603      2.00000
      4       1.7625      2.00000
      5       4.2650      2.00000
      6       5.3325      2.00000
      7       8.3419      2.00000
      8       9.2096      2.00000
      9      13.4741      0.00000
     10      14.4877      0.00000
     11      17.1178      0.00000
     12      17.8777      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6722      2.00000
      2      -3.9239      2.00000
      3      -2.5566      2.00000
      4       0.2990      2.00000
      5       1.1279      2.00000
      6       2.1327      2.00000
      7       6.2383      2.00000
      8       8.0681      2.00000
      9      13.7283      0.00000
     10      15.3673      0.00000
     11      16.3034      0.00000
     12      19.5847      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.0715      2.00000
      2      -7.5174      2.00000
      3      -0.6219      2.00000
      4       2.0074      2.00000
      5       3.3470      2.00000
      6       4.7375      2.00000
      7       5.8795      2.00000
      8       7.2935      2.00000
      9      13.0627      0.00000
     10      14.9815      0.00000
     11      17.5564      0.00000
     12      18.9651      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7447      2.00000
      2      -8.0093      2.00000
      3       1.2188      2.00000
      4       3.8634      2.00000
      5       4.8328      2.00000
      6       6.9476      2.00000
      7       8.7097      2.00000
      8      10.0364      2.00000
      9      12.5808      0.00000
     10      13.6274      0.00000
     11      16.8976      0.00000
     12      18.2663      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0390      2.00000
      2      -4.0856      2.00000
      3      -2.3411      2.00000
      4      -0.3913      2.00000
      5       2.1045      2.00000
      6       3.1728      2.00000
      7       4.9740      2.00000
      8       6.1349      2.00000
      9      13.5574      0.00000
     10      14.2236      0.00000
     11      16.4818      0.00000
     12      20.1084      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.2854      2.00000
      2      -4.5908      2.00000
      3      -2.6045      2.00000
      4      -0.4354      2.00000
      5       1.7851      2.00000
      6       2.3909      2.00000
      7       4.2353      2.00000
      8       6.5616      2.00000
      9      13.3284      0.00000
     10      15.8378      0.00000
     11      19.4163      0.00000
     12      20.8384      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4863      2.00000
      2      -6.8520      2.00000
      3      -2.4181      2.00000
      4       1.8656      2.00000
      5       3.5808      2.00000
      6       4.2847      2.00000
      7       5.9262      2.00000
      8       7.7825      2.00000
      9      12.6783      0.00000
     10      14.7672      0.00000
     11      15.3510      0.00000
     12      19.4978      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5419      2.00000
      2      -5.9259      2.00000
      3      -0.8216      2.00000
      4       1.3621      2.00000
      5       2.7149      2.00000
      6       4.6329      2.00000
      7       5.2533      2.00000
      8       7.8166      2.00000
      9      12.5969      0.00000
     10      15.4485      0.00000
     11      18.1698      0.00000
     12      19.7980      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0745      2.00000
      2      -4.4663      2.00000
      3      -1.1373      2.00000
      4       0.7880      2.00000
      5       2.0229      2.00000
      6       4.0362      2.00000
      7       6.1963      2.00000
      8       7.7934      2.00000
      9      13.7019      0.00000
     10      14.4433      0.00000
     11      17.0762      0.00000
     12      18.9039      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9467      2.00000
      2      -3.2617      2.00000
      3      -2.2029      2.00000
      4      -0.1650      2.00000
      5       0.8467      2.00000
      6       3.9154      2.00000
      7       6.5084      2.00000
      8       9.5330      2.00000
      9      14.0070      0.00000
     10      14.2669      0.00000
     11      16.2949      0.00000
     12      19.9092      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.4653      2.00000
      2      -3.8560      2.00000
      3      -2.4641      2.00000
      4      -0.4677      2.00000
      5       0.2173      2.00000
      6       1.8326      2.00000
      7       4.3109      2.00000
      8       8.2533      2.00000
      9      14.1305      0.00000
     10      18.1252      0.00000
     11      18.4608      0.00000
     12      19.6278      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5036      2.00000
      2      -4.4362      2.00000
      3      -3.0490      2.00000
      4      -0.9690      2.00000
      5       2.4853      2.00000
      6       3.7423      2.00000
      7       5.1350      2.00000
      8       6.8491      2.00000
      9      12.3823      0.00000
     10      15.8832      0.00000
     11      18.3906      0.00000
     12      19.1423      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2918      2.00000
      2      -6.4447      2.00000
      3      -1.0681      2.00000
      4       3.6886      2.00000
      5       5.4675      2.00000
      6       7.0310      2.00000
      7       9.1321      2.00000
      8      10.0628      2.00000
      9      13.4426      0.00000
     10      13.8739      0.00000
     11      17.2300      0.00000
     12      17.7235      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6379      2.00000
      2      -3.3729      2.00000
      3      -1.7727      2.00000
      4       0.4259      2.00000
      5       2.0763      2.00000
      6       3.3118      2.00000
      7       4.9242      2.00000
      8      10.4239      2.00000
      9      14.5924      0.00000
     10      15.6226      0.00000
     11      18.1279      0.00000
     12      19.6640      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7133      2.00000
      2      -5.5474      2.00000
      3      -3.2225      2.00000
      4       0.7377      2.00000
      5       2.0706      2.00000
      6       3.5018      2.00000
      7       5.3420      2.00000
      8       7.6880      2.00000
      9      13.3352      0.00000
     10      15.7677      0.00000
     11      16.4558      0.00000
     12      20.3349      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9992      2.00000
      2      -7.2953      2.00000
      3       1.1185      2.00000
      4       2.4734      2.00000
      5       3.6107      2.00000
      6       6.2228      2.00000
      7       6.9929      2.00000
      8       8.9931      2.00000
      9      12.5519      0.00000
     10      14.5995      0.00000
     11      17.4112      0.00000
     12      18.8871      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.453  12.554  -0.001   0.000   0.001   0.001  -0.002  -0.003
 12.554  16.670  -0.001   0.001   0.001   0.001  -0.002  -0.004
 -0.001  -0.001  -3.680   0.002   0.000   7.208  -0.004   0.000
  0.000   0.001   0.002  -3.678  -0.001  -0.004   7.204   0.004
  0.001   0.001   0.000  -0.001  -3.679   0.000   0.004   7.208
  0.001   0.001   7.208  -0.004   0.000 -16.214   0.006  -0.003
 -0.002  -0.002  -0.004   7.204   0.004   0.006 -16.208  -0.009
 -0.003  -0.004   0.000   0.004   7.208  -0.003  -0.009 -16.216
 total augmentation occupancy for first ion, spin component:           1
  7.090  -3.110   0.224   0.147   0.350   0.030   0.026   0.058
 -3.110   1.483  -0.126  -0.095  -0.225  -0.013  -0.015  -0.031
  0.224  -0.126   1.578  -0.064  -0.132   0.131  -0.013  -0.019
  0.147  -0.095  -0.064   1.563  -0.075  -0.013   0.125   0.003
  0.350  -0.225  -0.132  -0.075   1.421  -0.019   0.003   0.108
  0.030  -0.013   0.131  -0.013  -0.019   0.013  -0.002  -0.002
  0.026  -0.015  -0.013   0.125   0.003  -0.002   0.013   0.000
  0.058  -0.031  -0.019   0.003   0.108  -0.002   0.000   0.010


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


    CHARGE:  cpu time    0.0170: real time    0.0170
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0216: real time    0.0216
    STRESS:  cpu time    0.0686: real time    0.0686
    FORCOR:  cpu time    0.0256: real time    0.0256
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -275.25023  -219.28925  -198.27088    -0.00000     0.00000     0.19319
  Hartree     6.12895    18.33887    28.05701    -0.00000     0.00000    -1.12641
  E(xc)     -60.66181   -60.48079   -60.32368    -0.00000    -0.00000     0.14935
  Local      31.56326   -32.30339   -64.95351     0.00000    -0.00000     0.40078
  n-local   -12.77237   -12.73611   -13.86534    -0.06840    -0.02475     2.27406
  augment    -1.37826    -1.38664    -1.36297    -0.00001    -0.00000    -0.02045
  Kinetic   258.52760   253.51594   254.57421     0.50941     0.19611   -20.91017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.48497     2.98645     1.18265    -0.00000    -0.00000   -19.03964
  in kB     243.53672   208.69898    82.64587    -0.00000    -0.00000 -1330.52945
  external pressure =      178.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.274E+02 0.109E+02 0.132E+02   -.282E+02 -.105E+02 -.137E+02   0.180E+01 -.567E+00 0.962E+00   -.739E-04 0.251E-03 -.840E-04
   -.274E+02 -.109E+02 -.132E+02   0.282E+02 0.105E+02 0.137E+02   -.180E+01 0.567E+00 -.962E+00   0.739E-04 -.251E-03 0.840E-04
   0.274E+02 -.109E+02 0.132E+02   -.282E+02 0.105E+02 -.137E+02   0.180E+01 0.567E+00 0.962E+00   -.739E-04 -.251E-03 -.839E-04
   -.274E+02 0.109E+02 -.132E+02   0.282E+02 -.105E+02 0.137E+02   -.180E+01 -.567E+00 -.962E+00   0.739E-04 0.251E-03 0.839E-04
 -----------------------------------------------------------------------------------------------
   0.890E-11 -.150E-10 0.270E-11   -.355E-14 0.711E-14 0.533E-14   -.222E-15 -.111E-15 -.222E-15   0.372E-15 0.291E-14 -.176E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00252      1.49575      0.28324         1.006271     -0.187844      0.528912
      1.26078      0.68362      4.38784        -1.006271      0.187844     -0.528912
      1.25574      0.68362      2.86414         1.006271      0.187844      0.528912
      0.00252      1.49575      1.80694        -1.006271     -0.187844     -0.528912
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -31.93631612 eV

  energy  without entropy=      -31.93631612  energy(sigma->0) =      -31.93631612
 
 d Force = 0.4644267E+00[-0.105E-01, 0.939E+00]  d Energy = 0.5004399E+00-0.360E-01
 d Force = 0.6578348E+01[ 0.425E+01, 0.890E+01]  d Ewald  = 0.6567921E+01 0.104E-01


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


    POTLOK:  cpu time    0.0270: real time    0.0270


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.6943: real time    1.6944


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


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1479: real time    0.1479
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1937: real time    0.1937

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.8872409E-01  (-0.2556123E+01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3672672 magnetization 

 Broyden mixing:
  rms(total) = 0.10419E+00    rms(broyden)= 0.10416E+00
  rms(prec ) = 0.19174E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -55.90083562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.29514204
  PAW double counting   =      1448.81216447    -1451.48637466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.62506659
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.02504033 eV

  energy without entropy =      -32.02504033  energy(sigma->0) =      -32.02504033


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




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


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1784: real time    0.1784
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2242: real time    0.2243

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.2153313E-01  (-0.3706504E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3718668 magnetization 

 Broyden mixing:
  rms(total) = 0.62498E-01    rms(broyden)= 0.62493E-01
  rms(prec ) = 0.12056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7622
  1.7622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -56.32008983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32447828
  PAW double counting   =      1494.42778048    -1497.11064050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.00210126
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04657345 eV

  energy without entropy =      -32.04657345  energy(sigma->0) =      -32.04657345


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




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


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1640: real time    0.1640
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2094: real time    0.2094

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.7186125E-02  (-0.2234707E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3709218 magnetization 

 Broyden mixing:
  rms(total) = 0.94792E-02    rms(broyden)= 0.94778E-02
  rms(prec ) = 0.15492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5812
  0.9334  2.2290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -57.06112983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37888363
  PAW double counting   =      1537.91660624    -1540.62975596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.72621175
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03938733 eV

  energy without entropy =      -32.03938733  energy(sigma->0) =      -32.03938733


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




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


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0025
     EDDAV:  cpu time    0.1763: real time    0.1763
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2217: real time    0.2217

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1844706E-03  (-0.2252018E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3708394 magnetization 

 Broyden mixing:
  rms(total) = 0.64265E-02    rms(broyden)= 0.64265E-02
  rms(prec ) = 0.95952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5947
  2.3050  1.2396  1.2396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -57.02305529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37625811
  PAW double counting   =      1541.55591587    -1544.26821860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.68973125
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03957180 eV

  energy without entropy =      -32.03957180  energy(sigma->0) =      -32.03957180


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




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


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1735: real time    0.1735
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2187: real time    0.2187

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.8129012E-05  (-0.4674048E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3708499 magnetization 

 Broyden mixing:
  rms(total) = 0.10932E-02    rms(broyden)= 0.10932E-02
  rms(prec ) = 0.17668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6224
  2.5378  1.8884  1.0318  1.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -56.99971754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37481425
  PAW double counting   =      1547.22371541    -1549.93539204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.66720314
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03957993 eV

  energy without entropy =      -32.03957993  energy(sigma->0) =      -32.03957993


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




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


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1751: real time    0.1751
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2206: real time    0.2206

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1666134E-05  (-0.6924874E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3708597 magnetization 

 Broyden mixing:
  rms(total) = 0.29124E-03    rms(broyden)= 0.29123E-03
  rms(prec ) = 0.47583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7340
  2.5518  2.1916  1.8273  0.9893  1.1100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -56.99330881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37439091
  PAW double counting   =      1548.17568431    -1550.88714360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.66099874
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03958159 eV

  energy without entropy =      -32.03958159  energy(sigma->0) =      -32.03958159


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




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


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1198: real time    0.1198
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1473: real time    0.1473

 eigenvalue-minimisations  :   276
 total energy-change (2. order) : 0.6591449E-08  (-0.2793521E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3708597 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.29917011
  -Hartree energ DENC   =       -56.99144756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37424669
  PAW double counting   =      1548.01856630    -1550.72994967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.65920581
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03958159 eV

  energy without entropy =      -32.03958159  energy(sigma->0) =      -32.03958159


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7505       2 -45.7505       3 -45.7505       4 -45.7505
 
 
 
 E-fermi :  10.8633     XC(G=0): -13.2359     alpha+bet :-17.4857

 Fermi energy:        10.8633410319

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7229      2.00000
      2      -5.9840      2.00000
      3      -1.0849      2.00000
      4       1.3706      2.00000
      5       3.8809      2.00000
      6       5.5715      2.00000
      7       8.1195      2.00000
      8       9.3223      2.00000
      9      12.5608      0.00000
     10      13.9950      0.00000
     11      17.8639      0.00000
     12      18.7758      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.9973      2.00000
      2      -4.1538      2.00000
      3      -2.8694      2.00000
      4       0.0558      2.00000
      5       1.1464      2.00000
      6       1.9719      2.00000
      7       6.6757      2.00000
      8       7.1409      2.00000
      9      13.5442      0.00000
     10      15.0192      0.00000
     11      16.2421      0.00000
     12      20.0885      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.2933      2.00000
      2      -7.8150      2.00000
      3      -0.6722      2.00000
      4       1.7488      2.00000
      5       3.0144      2.00000
      6       4.2692      2.00000
      7       5.6468      2.00000
      8       7.2671      2.00000
      9      13.3699      0.00000
     10      14.3455      0.00000
     11      17.5684      0.00000
     12      19.5695      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9157      2.00000
      2      -8.2294      2.00000
      3       0.8055      2.00000
      4       3.3814      2.00000
      5       4.2997      2.00000
      6       6.3338      2.00000
      7       9.0316      2.00000
      8      10.4321      2.00000
      9      12.3266      0.00000
     10      13.1434      0.00000
     11      17.1756      0.00000
     12      18.6180      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3450      2.00000
      2      -4.3907      2.00000
      3      -2.5805      2.00000
      4      -0.5535      2.00000
      5       1.3740      2.00000
      6       3.6442      2.00000
      7       4.9703      2.00000
      8       5.9905      2.00000
      9      12.8968      0.00000
     10      13.3497      0.00000
     11      17.8074      0.00000
     12      20.1061      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7700      2.00000
      2      -4.8545      2.00000
      3      -2.5153      2.00000
      4      -0.6749      2.00000
      5       1.2732      2.00000
      6       2.5406      2.00000
      7       4.6095      2.00000
      8       5.6934      2.00000
      9      13.5072      0.00000
     10      15.4003      0.00000
     11      19.3209      0.00000
     12      20.8506      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.7488      2.00000
      2      -7.1804      2.00000
      3      -2.4316      2.00000
      4       1.6449      2.00000
      5       3.3568      2.00000
      6       3.8677      2.00000
      7       5.5119      2.00000
      8       7.9012      2.00000
      9      12.6865      0.00000
     10      14.2227      0.00000
     11      15.3870      0.00000
     12      20.0903      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.7556      2.00000
      2      -6.2238      2.00000
      3      -1.1132      2.00000
      4       0.9426      2.00000
      5       2.3291      2.00000
      6       4.9019      2.00000
      7       5.2775      2.00000
      8       7.7313      2.00000
      9      11.7546      0.00000
     10      14.6984      0.00000
     11      19.0856      0.00000
     12      19.4134      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2896      2.00000
      2      -4.7347      2.00000
      3      -1.5686      2.00000
      4       0.3860      2.00000
      5       1.7580      2.00000
      6       4.2771      2.00000
      7       6.2635      2.00000
      8       7.6000      2.00000
      9      12.8793      0.00000
     10      13.6952      0.00000
     11      18.3056      0.00000
     12      19.5458      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1935      2.00000
      2      -3.4195      2.00000
      3      -2.7870      2.00000
      4      -0.5249      2.00000
      5       1.1477      2.00000
      6       3.6052      2.00000
      7       6.9418      2.00000
      8       8.5844      2.00000
      9      13.7196      0.00000
     10      14.1008      0.00000
     11      16.3475      0.00000
     12      20.4226      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8568      2.00000
      2      -4.3660      2.00000
      3      -2.4700      2.00000
      4      -0.7417      2.00000
      5       0.4439      2.00000
      6       1.8022      2.00000
      7       4.1838      2.00000
      8       7.5492      2.00000
      9      14.0296      0.00000
     10      17.6004      0.00000
     11      18.4431      0.00000
     12      19.8012      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7950      2.00000
      2      -4.8864      2.00000
      3      -3.2048      2.00000
      4      -1.1861      2.00000
      5       2.5702      2.00000
      6       3.7224      2.00000
      7       4.9057      2.00000
      8       6.7401      2.00000
      9      11.4897      0.00000
     10      15.0994      0.00000
     11      18.2874      0.00000
     12      20.0647      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.4597      2.00000
      2      -6.6540      2.00000
      3      -1.5347      2.00000
      4       3.2319      2.00000
      5       4.8397      2.00000
      6       7.3005      2.00000
      7       9.0715      2.00000
      8       9.6549      2.00000
      9      13.1413      0.00000
     10      13.8118      0.00000
     11      17.5380      0.00000
     12      18.3031      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.8561      2.00000
      2      -3.5360      2.00000
      3      -2.4797      2.00000
      4       0.2494      2.00000
      5       2.1379      2.00000
      6       3.1091      2.00000
      7       5.2284      2.00000
      8       9.5317      2.00000
      9      14.5294      0.00000
     10      15.4847      0.00000
     11      18.0703      0.00000
     12      19.6893      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.0774      2.00000
      2      -5.9232      2.00000
      3      -3.1678      2.00000
      4       0.5406      2.00000
      5       2.0171      2.00000
      6       3.0786      2.00000
      7       5.4914      2.00000
      8       7.1217      2.00000
      9      13.2216      0.00000
     10      15.7607      0.00000
     11      15.9927      0.00000
     12      20.7574      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.1825      2.00000
      2      -7.5355      2.00000
      3       0.7403      2.00000
      4       1.9908      2.00000
      5       3.1533      2.00000
      6       5.9949      2.00000
      7       7.1236      2.00000
      8       9.4454      2.00000
      9      11.8427      0.00000
     10      13.8715      0.00000
     11      17.9213      0.00000
     12      19.5997      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.459  12.561  -0.000   0.001   0.001   0.001  -0.003  -0.005
 12.561  16.680  -0.000   0.001   0.002   0.001  -0.005  -0.007
 -0.000  -0.000  -3.681   0.002   0.001   7.207  -0.003  -0.001
  0.001   0.001   0.002  -3.680  -0.001  -0.003   7.205   0.003
  0.001   0.002   0.001  -0.001  -3.681  -0.001   0.003   7.208
  0.001   0.001   7.207  -0.003  -0.001 -16.207   0.006  -0.000
 -0.003  -0.005  -0.003   7.205   0.003   0.006 -16.203  -0.007
 -0.005  -0.007  -0.001   0.003   7.208  -0.000  -0.007 -16.210
 total augmentation occupancy for first ion, spin component:           1
  7.510  -3.341   0.144   0.263   0.407   0.017   0.043   0.065
 -3.341   1.604  -0.089  -0.161  -0.259  -0.007  -0.023  -0.035
  0.144  -0.089   1.584  -0.061  -0.186   0.133  -0.014  -0.029
  0.263  -0.161  -0.061   1.652  -0.107  -0.014   0.138  -0.004
  0.407  -0.259  -0.186  -0.107   1.444  -0.029  -0.004   0.111
  0.017  -0.007   0.133  -0.014  -0.029   0.013  -0.002  -0.003
  0.043  -0.023  -0.014   0.138  -0.004  -0.002   0.014  -0.000
  0.065  -0.035  -0.029  -0.004   0.111  -0.003  -0.000   0.011


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


    CHARGE:  cpu time    0.0171: real time    0.0171
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0693: real time    0.0693
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -281.83909  -220.96403  -182.49592    -0.00000     0.00000   -19.13353
  Hartree     5.61665    19.90868    31.46625     0.00000     0.00000    -5.26180
  E(xc)     -61.01590   -60.79252   -60.62573    -0.00000    -0.00000     0.09017
  Local      38.43071   -33.03485   -81.34217    -0.00000    -0.00000    21.93561
  n-local   -13.10634   -12.72774   -14.39194    -0.07675    -0.02629     1.93121
  augment    -1.43773    -1.44099    -1.43467     0.00000    -0.00000    -0.01008
  Kinetic   261.98953   254.75926   256.30344     0.72672     0.24928   -15.92434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.96565     3.03563     4.80707    -0.00000    -0.00000   -16.37277
  in kB     416.89232   212.13621   335.92815    -0.00000    -0.00000 -1144.16305
  external pressure =      321.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.294E+02 0.543E+01 0.196E+02   -.310E+02 -.501E+01 -.208E+02   0.176E+01 0.114E+00 0.814E+00   -.338E-04 -.207E-03 -.759E-04
   -.294E+02 -.543E+01 -.196E+02   0.310E+02 0.501E+01 0.208E+02   -.176E+01 -.114E+00 -.814E+00   0.338E-04 0.207E-03 0.759E-04
   0.294E+02 -.543E+01 0.196E+02   -.310E+02 0.501E+01 -.208E+02   0.176E+01 -.114E+00 0.814E+00   -.338E-04 0.207E-03 -.759E-04
   -.294E+02 0.543E+01 -.196E+02   0.310E+02 -.501E+01 0.208E+02   -.176E+01 0.114E+00 -.814E+00   0.338E-04 -.207E-03 0.759E-04
 -----------------------------------------------------------------------------------------------
   0.915E-11 -.161E-10 0.579E-11   -.355E-14 0.622E-14 -.355E-14   0.222E-15 0.000E+00 0.111E-15   -.761E-15 0.215E-14 -.275E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03910      1.50581      0.31546         0.149277      0.526006     -0.377762
      1.21916      0.67356      4.35562        -0.149277     -0.526006      0.377762
      1.29736      0.67356      2.89636         0.149277     -0.526006     -0.377762
     -0.03910      1.50581      1.77472        -0.149277      0.526006      0.377762
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.03958159 eV

  energy  without entropy=      -32.03958159  energy(sigma->0) =      -32.03958159
 
 d Force = 0.1127301E+00[-0.266E-02, 0.228E+00]  d Energy = 0.1032655E+00 0.946E-02
 d Force =-0.7460451E+01[-0.805E+01,-0.687E+01]  d Ewald  =-0.7511401E+01 0.510E-01


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


    POTLOK:  cpu time    0.0271: real time    0.0271


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.103265  1 .order   -0.112730   -0.228122    0.002661
  (g-gl).g = 0.239E+00      g.g   = 0.256E+00  gl.gl    = 0.126E+01
 g(Force)  = 0.256E+00   g(Stress)= 0.000E+00 ortho     = 0.173E-01
 gamma     =   0.18945
 trial     =   0.87916
 opt step  =   0.86578  (harmonic =   0.86902) maximal distance =0.04098629
 next E    =   -32.039602   (d E  =  -0.10329)


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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0035: real time    0.0035
     LOOP+:  cpu time    1.6200: real time    1.6201


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


    POTLOK:  cpu time    0.0262: real time    0.0262
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1674: real time    0.1674
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0190: real time    0.0190
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2166: real time    0.2166

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1855883E-04  (-0.5933400E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707202 magnetization 

 Broyden mixing:
  rms(total) = 0.15492E-02    rms(broyden)= 0.15487E-02
  rms(prec ) = 0.30730E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.42153775
  -Hartree energ DENC   =       -56.93614021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37103369
  PAW double counting   =      1548.00483556    -1550.71621989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.72946148
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03960015 eV

  energy without entropy =      -32.03960015  energy(sigma->0) =      -32.03960015


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




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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1965: real time    0.1966
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2464: real time    0.2464

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.2641201E-05  (-0.7562252E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3706923 magnetization 

 Broyden mixing:
  rms(total) = 0.98328E-03    rms(broyden)= 0.98322E-03
  rms(prec ) = 0.18450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1084
  2.1084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.42153775
  -Hartree energ DENC   =       -56.92775306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.37041714
  PAW double counting   =      1547.39239489    -1550.10350660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.72141562
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03960279 eV

  energy without entropy =      -32.03960279  energy(sigma->0) =      -32.03960279


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




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


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1687: real time    0.1687
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2164: real time    0.2165

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.2158503E-05  (-0.5677433E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707058 magnetization 

 Broyden mixing:
  rms(total) = 0.15554E-03    rms(broyden)= 0.15552E-03
  rms(prec ) = 0.29123E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6059
  1.0487  2.1631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.42153775
  -Hartree energ DENC   =       -56.91759453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.36967771
  PAW double counting   =      1546.48020083    -1549.19090421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.71159036
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03960064 eV

  energy without entropy =      -32.03960064  energy(sigma->0) =      -32.03960064


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




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


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1126: real time    0.1126
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1407: real time    0.1407

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1093076E-07  (-0.5841243E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707058 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -685.42153775
  -Hartree energ DENC   =       -56.91896233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.36977351
  PAW double counting   =      1546.47001694    -1549.18076093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.71290295
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.03960065 eV

  energy without entropy =      -32.03960065  energy(sigma->0) =      -32.03960065


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7497       2 -45.7497       3 -45.7497       4 -45.7497
 
 
 
 E-fermi :  10.8633     XC(G=0): -13.2366     alpha+bet :-17.4857

 Fermi energy:        10.8632883096

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7201      2.00000
      2      -5.9804      2.00000
      3      -1.0768      2.00000
      4       1.3758      2.00000
      5       3.8874      2.00000
      6       5.5680      2.00000
      7       8.1333      2.00000
      8       9.3109      2.00000
      9      12.5732      0.00000
     10      14.0004      0.00000
     11      17.8542      0.00000
     12      18.7618      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.9924      2.00000
      2      -4.1498      2.00000
      3      -2.8651      2.00000
      4       0.0624      2.00000
      5       1.1439      2.00000
      6       1.9740      2.00000
      7       6.6696      2.00000
      8       7.1546      2.00000
      9      13.5501      0.00000
     10      15.0234      0.00000
     11      16.2425      0.00000
     12      20.0803      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.2899      2.00000
      2      -7.8104      2.00000
      3      -0.6712      2.00000
      4       1.7525      2.00000
      5       3.0209      2.00000
      6       4.2776      2.00000
      7       5.6493      2.00000
      8       7.2664      2.00000
      9      13.3667      0.00000
     10      14.3546      0.00000
     11      17.5696      0.00000
     12      19.5585      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9130      2.00000
      2      -8.2259      2.00000
      3       0.8120      2.00000
      4       3.3882      2.00000
      5       4.3070      2.00000
      6       6.3455      2.00000
      7       9.0288      2.00000
      8      10.4280      2.00000
      9      12.3267      0.00000
     10      13.1475      0.00000
     11      17.1715      0.00000
     12      18.6139      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3403      2.00000
      2      -4.3862      2.00000
      3      -2.5765      2.00000
      4      -0.5513      2.00000
      5       1.3848      2.00000
      6       3.6370      2.00000
      7       4.9792      2.00000
      8       5.9843      2.00000
      9      12.9061      0.00000
     10      13.3633      0.00000
     11      17.7877      0.00000
     12      20.1089      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7630      2.00000
      2      -4.8504      2.00000
      3      -2.5156      2.00000
      4      -0.6718      2.00000
      5       1.2824      2.00000
      6       2.5367      2.00000
      7       4.6040      2.00000
      8       5.7069      2.00000
      9      13.5073      0.00000
     10      15.4067      0.00000
     11      19.3227      0.00000
     12      20.8493      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.7447      2.00000
      2      -7.1754      2.00000
      3      -2.4312      2.00000
      4       1.6494      2.00000
      5       3.3610      2.00000
      6       3.8724      2.00000
      7       5.5202      2.00000
      8       7.8975      2.00000
      9      12.6882      0.00000
     10      14.2306      0.00000
     11      15.3868      0.00000
     12      20.0793      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.7523      2.00000
      2      -6.2191      2.00000
      3      -1.1092      2.00000
      4       0.9487      2.00000
      5       2.3354      2.00000
      6       4.9024      2.00000
      7       5.2776      2.00000
      8       7.7274      2.00000
      9      11.7677      0.00000
     10      14.7089      0.00000
     11      19.0732      0.00000
     12      19.4172      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2863      2.00000
      2      -4.7304      2.00000
      3      -1.5624      2.00000
      4       0.3920      2.00000
      5       1.7628      2.00000
      6       4.2726      2.00000
      7       6.2709      2.00000
      8       7.5950      2.00000
      9      12.8918      0.00000
     10      13.7052      0.00000
     11      18.2880      0.00000
     12      19.5358      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1897      2.00000
      2      -3.4167      2.00000
      3      -2.7786      2.00000
      4      -0.5195      2.00000
      5       1.1437      2.00000
      6       3.6096      2.00000
      7       6.9360      2.00000
      8       8.5990      2.00000
      9      13.7263      0.00000
     10      14.1013      0.00000
     11      16.3469      0.00000
     12      20.4143      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8510      2.00000
      2      -4.3583      2.00000
      3      -2.4698      2.00000
      4      -0.7374      2.00000
      5       0.4407      2.00000
      6       1.8050      2.00000
      7       4.1839      2.00000
      8       7.5602      2.00000
      9      14.0328      0.00000
     10      17.6083      0.00000
     11      18.4452      0.00000
     12      19.7954      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7905      2.00000
      2      -4.8797      2.00000
      3      -3.2024      2.00000
      4      -1.1832      2.00000
      5       2.5715      2.00000
      6       3.7254      2.00000
      7       4.9084      2.00000
      8       6.7372      2.00000
      9      11.5036      0.00000
     10      15.1110      0.00000
     11      18.2910      0.00000
     12      20.0492      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.4571      2.00000
      2      -6.6506      2.00000
      3      -1.5275      2.00000
      4       3.2381      2.00000
      5       4.8480      2.00000
      6       7.2996      2.00000
      7       9.0858      2.00000
      8       9.6506      2.00000
      9      13.1418      0.00000
     10      13.8102      0.00000
     11      17.5341      0.00000
     12      18.2984      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.8528      2.00000
      2      -3.5333      2.00000
      3      -2.4692      2.00000
      4       0.2521      2.00000
      5       2.1378      2.00000
      6       3.1117      2.00000
      7       5.2247      2.00000
      8       9.5458      2.00000
      9      14.5307      0.00000
     10      15.4858      0.00000
     11      18.0711      0.00000
     12      19.6883      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.0719      2.00000
      2      -5.9175      2.00000
      3      -3.1683      2.00000
      4       0.5450      2.00000
      5       2.0164      2.00000
      6       3.0860      2.00000
      7       5.4901      2.00000
      8       7.1291      2.00000
      9      13.2251      0.00000
     10      15.7627      0.00000
     11      15.9977      0.00000
     12      20.7485      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.1796      2.00000
      2      -7.5317      2.00000
      3       0.7458      2.00000
      4       1.9986      2.00000
      5       3.1590      2.00000
      6       6.0039      2.00000
      7       7.1211      2.00000
      8       9.4348      2.00000
      9      11.8534      0.00000
     10      13.8806      0.00000
     11      17.9146      0.00000
     12      19.5889      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.459  12.561  -0.000   0.001   0.001   0.001  -0.003  -0.005
 12.561  16.680  -0.000   0.001   0.002   0.001  -0.005  -0.007
 -0.000  -0.000  -3.681   0.002   0.001   7.207  -0.003  -0.001
  0.001   0.001   0.002  -3.680  -0.001  -0.003   7.205   0.003
  0.001   0.002   0.001  -0.001  -3.681  -0.001   0.003   7.208
  0.001   0.001   7.207  -0.003  -0.001 -16.207   0.006  -0.000
 -0.003  -0.005  -0.003   7.205   0.003   0.006 -16.203  -0.007
 -0.005  -0.007  -0.001   0.003   7.208  -0.000  -0.007 -16.210
 total augmentation occupancy for first ion, spin component:           1
  7.503  -3.337   0.146   0.261   0.407   0.017   0.042   0.065
 -3.337   1.602  -0.090  -0.160  -0.259  -0.007  -0.023  -0.035
  0.146  -0.090   1.584  -0.062  -0.185   0.133  -0.014  -0.029
  0.261  -0.160  -0.062   1.651  -0.106  -0.014   0.138  -0.004
  0.407  -0.259  -0.185  -0.106   1.443  -0.029  -0.004   0.111
  0.017  -0.007   0.133  -0.014  -0.029   0.013  -0.002  -0.003
  0.042  -0.023  -0.014   0.138  -0.004  -0.002   0.014  -0.000
  0.065  -0.035  -0.029  -0.004   0.111  -0.003  -0.000   0.011


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


    CHARGE:  cpu time    0.0175: real time    0.0175
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0697: real time    0.0697
    FORCOR:  cpu time    0.0264: real time    0.0264
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -281.74465  -220.93604  -182.74072    -0.00000     0.00000   -18.81757
  Hartree     5.62168    19.88305    31.41464     0.00000     0.00000    -5.19404
  E(xc)     -61.01017   -60.78742   -60.62073    -0.00000    -0.00000     0.09122
  Local      38.33559   -33.02187   -81.09582    -0.00000    -0.00000    21.58363
  n-local   -13.09990   -12.72668   -14.38385    -0.07674    -0.02638     1.93628
  augment    -1.43672    -1.44007    -1.43338     0.00000    -0.00000    -0.01028
  Kinetic   261.93320   254.74047   256.27005     0.72167     0.24619   -16.00463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.92683     3.03925     4.73800    -0.00000    -0.00000   -16.41539
  in kB     414.17949   212.38897   331.10138    -0.00000    -0.00000 -1147.14143
  external pressure =      319.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.294E+02 0.552E+01 0.195E+02   -.310E+02 -.512E+01 -.207E+02   0.176E+01 0.101E+00 0.817E+00   -.138E-03 0.282E-03 -.123E-03
   -.294E+02 -.552E+01 -.195E+02   0.310E+02 0.512E+01 0.207E+02   -.176E+01 -.101E+00 -.817E+00   0.138E-03 -.282E-03 0.123E-03
   0.294E+02 -.552E+01 0.195E+02   -.310E+02 0.512E+01 -.207E+02   0.176E+01 -.101E+00 0.817E+00   -.138E-03 -.282E-03 -.123E-03
   -.294E+02 0.552E+01 -.195E+02   0.310E+02 -.512E+01 0.207E+02   -.176E+01 0.101E+00 -.817E+00   0.138E-03 0.282E-03 0.123E-03
 -----------------------------------------------------------------------------------------------
   0.984E-11 -.170E-10 0.358E-11   -.355E-14 0.622E-14 0.000E+00   0.222E-15 -.139E-16 -.222E-15   -.146E-13 0.218E-13 0.359E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03847      1.50566      0.31497         0.157590      0.510148     -0.362304
      1.21979      0.67371      4.35611        -0.157590     -0.510148      0.362304
      1.29673      0.67371      2.89587         0.157590     -0.510148     -0.362304
     -0.03847      1.50566      1.77521        -0.157590      0.510148      0.362304
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.03960065 eV

  energy  without entropy=      -32.03960065  energy(sigma->0) =      -32.03960065
 
 d Force = 0.1967342E-04[-0.116E-05, 0.405E-04]  d Energy = 0.1905905E-04 0.614E-06
 d Force = 0.1223674E+00[ 0.122E+00, 0.122E+00]  d Ewald  = 0.1223676E+00-0.184E-06


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.0048: real time    1.0049


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


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1481: real time    0.1481
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1936: real time    0.1936

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1004943E-02  (-0.1082204E+01)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3751546 magnetization 

 Broyden mixing:
  rms(total) = 0.56395E-01    rms(broyden)= 0.56376E-01
  rms(prec ) = 0.10651E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -682.05737987
  -Hartree energ DENC   =       -58.33986830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.45898451
  PAW double counting   =      1546.29195071    -1549.00269447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.67943489
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04060558 eV

  energy without entropy =      -32.04060558  energy(sigma->0) =      -32.04060558


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




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


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1768: real time    0.1768
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2220: real time    0.2220

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7476344E-02  (-0.1197704E-01)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3767352 magnetization 

 Broyden mixing:
  rms(total) = 0.35497E-01    rms(broyden)= 0.35495E-01
  rms(prec ) = 0.67614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9042
  1.9042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -682.05737987
  -Hartree energ DENC   =       -58.54171547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.47466564
  PAW double counting   =      1567.08221617    -1569.79959567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.86476031
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04808192 eV

  energy without entropy =      -32.04808192  energy(sigma->0) =      -32.04808192


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




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


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1656: real time    0.1656
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0171: real time    0.0171
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2114: real time    0.2114

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2101222E-02  (-0.7024338E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3760070 magnetization 

 Broyden mixing:
  rms(total) = 0.50734E-02    rms(broyden)= 0.50724E-02
  rms(prec ) = 0.10232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6027
  0.9392  2.2662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -682.05737987
  -Hartree energ DENC   =       -58.86974606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.50009537
  PAW double counting   =      1592.17344949    -1594.90591365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.18454706
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04598070 eV

  energy without entropy =      -32.04598070  energy(sigma->0) =      -32.04598070


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




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


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1742: real time    0.1742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2195: real time    0.2196

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1494306E-04  (-0.7688038E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3760678 magnetization 

 Broyden mixing:
  rms(total) = 0.39470E-02    rms(broyden)= 0.39470E-02
  rms(prec ) = 0.58335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7465
  2.5788  1.3303  1.3303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -682.05737987
  -Hartree energ DENC   =       -58.83869796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49769397
  PAW double counting   =      1592.57218998    -1595.30328061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.15451189
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04599564 eV

  energy without entropy =      -32.04599564  energy(sigma->0) =      -32.04599564


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




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


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1793: real time    0.1795
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2257: real time    0.2259

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.2883835E-05  (-0.2277958E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3760817 magnetization 

 Broyden mixing:
  rms(total) = 0.47646E-03    rms(broyden)= 0.47645E-03
  rms(prec ) = 0.10289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6269
  2.5454  1.8983  1.0320  1.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -682.05737987
  -Hartree energ DENC   =       -58.83102575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49715736
  PAW double counting   =      1596.74325258    -1599.47400239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.14703258
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04599853 eV

  energy without entropy =      -32.04599853  energy(sigma->0) =      -32.04599853


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




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


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1690: real time    0.1690
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1973: real time    0.1973

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.4810080E-06  (-0.3657963E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3760817 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -682.05737987
  -Hartree energ DENC   =       -58.82559043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49674311
  PAW double counting   =      1596.65132129    -1599.38183526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.14177615
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04599805 eV

  energy without entropy =      -32.04599805  energy(sigma->0) =      -32.04599805


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7727       2 -45.7727       3 -45.7727       4 -45.7727
 
 
 
 E-fermi :  10.8779     XC(G=0): -13.2177     alpha+bet :-17.4857

 Fermi energy:        10.8778820353

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7722      2.00000
      2      -6.0730      2.00000
      3      -1.1207      2.00000
      4       1.0129      2.00000
      5       3.4168      2.00000
      6       5.6480      2.00000
      7       8.0003      2.00000
      8       9.7081      2.00000
      9      12.0625      0.00000
     10      14.0841      0.00000
     11      17.5441      0.00000
     12      19.3542      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.0577      2.00000
      2      -4.3553      2.00000
      3      -2.9766      2.00000
      4       0.1401      2.00000
      5       1.0898      2.00000
      6       1.6753      2.00000
      7       6.7480      2.00000
      8       6.9404      2.00000
      9      13.3522      0.00000
     10      14.9085      0.00000
     11      16.0322      0.00000
     12      20.4262      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.3788      2.00000
      2      -7.8632      2.00000
      3      -0.7945      2.00000
      4       1.4420      2.00000
      5       2.9362      2.00000
      6       4.2498      2.00000
      7       5.4846      2.00000
      8       7.1946      2.00000
      9      13.4327      0.00000
     10      14.2418      0.00000
     11      17.4426      0.00000
     12      19.4895      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9672      2.00000
      2      -8.2835      2.00000
      3       0.6968      2.00000
      4       2.9148      2.00000
      5       3.9541      2.00000
      6       6.3737      2.00000
      7       8.8666      2.00000
      8      10.4393      2.00000
      9      12.3564      0.00000
     10      13.3208      0.00000
     11      16.9226      0.00000
     12      18.4159      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3513      2.00000
      2      -4.6452      2.00000
      3      -2.7258      2.00000
      4      -0.8465      2.00000
      5       1.3823      2.00000
      6       3.7689      2.00000
      7       4.6893      2.00000
      8       6.1449      2.00000
      9      12.7472      0.00000
     10      13.1365      0.00000
     11      18.1236      0.00000
     12      20.6070      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7908      2.00000
      2      -5.1088      2.00000
      3      -2.6043      2.00000
      4      -0.8147      2.00000
      5       1.3599      2.00000
      6       2.4311      2.00000
      7       4.6227      2.00000
      8       5.3691      2.00000
      9      13.5778      0.00000
     10      15.4151      0.00000
     11      19.1117      0.00000
     12      20.8679      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.8439      2.00000
      2      -7.2268      2.00000
      3      -2.5599      2.00000
      4       1.5507      2.00000
      5       2.9288      2.00000
      6       3.8160      2.00000
      7       5.5234      2.00000
      8       8.0456      2.00000
      9      12.3650      0.00000
     10      14.0076      0.00000
     11      15.4177      0.00000
     12      20.1967      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.8143      2.00000
      2      -6.2776      2.00000
      3      -1.4194      2.00000
      4       0.6393      2.00000
      5       2.1597      2.00000
      6       4.9818      2.00000
      7       5.3011      2.00000
      8       7.8664      2.00000
      9      11.5712      0.00000
     10      14.5077      0.00000
     11      19.0905      0.00000
     12      19.8483      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3397      2.00000
      2      -4.8406      2.00000
      3      -1.7975      2.00000
      4       0.2604      2.00000
      5       1.4447      2.00000
      6       4.3480      2.00000
      7       6.1846      2.00000
      8       7.7248      2.00000
      9      12.5672      0.00000
     10      13.6719      0.00000
     11      18.6461      0.00000
     12      19.4929      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2543      2.00000
      2      -3.6525      2.00000
      3      -2.8302      2.00000
      4      -0.5560      2.00000
      5       1.1680      2.00000
      6       3.1554      2.00000
      7       7.2045      2.00000
      8       8.4250      2.00000
      9      13.1471      0.00000
     10      14.0316      0.00000
     11      16.2831      0.00000
     12      20.8925      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9573      2.00000
      2      -4.3240      2.00000
      3      -2.7567      2.00000
      4      -1.0868      2.00000
      5       0.5000      2.00000
      6       1.7848      2.00000
      7       4.1929      2.00000
      8       7.4948      2.00000
      9      14.0118      0.00000
     10      17.3466      0.00000
     11      18.3288      0.00000
     12      19.9649      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8223      2.00000
      2      -4.9377      2.00000
      3      -3.4606      2.00000
      4      -1.5685      2.00000
      5       2.6065      2.00000
      6       3.6025      2.00000
      7       5.0076      2.00000
      8       6.8054      2.00000
      9      11.3183      0.00000
     10      14.8386      0.00000
     11      18.8338      0.00000
     12      19.9341      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.5063      2.00000
      2      -6.7347      2.00000
      3      -1.5698      2.00000
      4       2.8086      2.00000
      5       4.3341      2.00000
      6       7.3478      2.00000
      7       8.9478      2.00000
      8       9.8923      2.00000
      9      12.8737      0.00000
     10      13.8372      0.00000
     11      17.3090      0.00000
     12      18.2073      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9139      2.00000
      2      -3.7401      2.00000
      3      -2.4602      2.00000
      4       0.0889      2.00000
      5       2.0715      2.00000
      6       2.7983      2.00000
      7       5.3551      2.00000
      8       9.3824      2.00000
      9      14.3305      0.00000
     10      15.1561      0.00000
     11      17.9649      0.00000
     12      20.0420      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.1816      2.00000
      2      -5.9578      2.00000
      3      -3.3207      2.00000
      4       0.4257      2.00000
      5       1.7350      2.00000
      6       2.9730      2.00000
      7       5.6259      2.00000
      8       7.1030      2.00000
      9      13.0106      0.00000
     10      15.5346      0.00000
     11      15.9067      0.00000
     12      20.8378      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2375      2.00000
      2      -7.5920      2.00000
      3       0.5035      2.00000
      4       1.7481      2.00000
      5       2.8112      2.00000
      6       5.9704      2.00000
      7       7.0864      2.00000
      8       9.7727      2.00000
      9      11.5576      0.00000
     10      13.8232      0.00000
     11      17.7449      0.00000
     12      19.4648      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.462  12.565   0.000   0.000   0.001  -0.001  -0.002  -0.006
 12.565  16.685   0.000   0.001   0.002  -0.002  -0.002  -0.007
  0.000   0.000  -3.682   0.003   0.002   7.209  -0.004  -0.002
  0.000   0.001   0.003  -3.680  -0.001  -0.004   7.204   0.002
  0.001   0.002   0.002  -0.001  -3.681  -0.002   0.002   7.207
 -0.001  -0.002   7.209  -0.004  -0.002 -16.208   0.006   0.001
 -0.002  -0.002  -0.004   7.204   0.002   0.006 -16.198  -0.006
 -0.006  -0.007  -0.002   0.002   7.207   0.001  -0.006 -16.206
 total augmentation occupancy for first ion, spin component:           1
  7.714  -3.449   0.204   0.208   0.375   0.026   0.034   0.059
 -3.449   1.654  -0.125  -0.134  -0.241  -0.012  -0.019  -0.031
  0.204  -0.125   1.635  -0.088  -0.203   0.142  -0.018  -0.033
  0.208  -0.134  -0.088   1.663  -0.106  -0.018   0.139  -0.005
  0.375  -0.241  -0.203  -0.106   1.439  -0.033  -0.005   0.110
  0.026  -0.012   0.142  -0.018  -0.033   0.014  -0.002  -0.004
  0.034  -0.019  -0.018   0.139  -0.005  -0.002   0.014  -0.000
  0.059  -0.031  -0.033  -0.005   0.110  -0.004  -0.000   0.010


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


    CHARGE:  cpu time    0.0170: real time    0.0170
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0684: real time    0.0684
    FORCOR:  cpu time    0.0265: real time    0.0265
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -292.94155  -202.96625  -186.14944    -0.00000     0.00000   -22.09192
  Hartree     3.68253    23.48825    31.65380    -0.00000     0.00000    -5.89928
  E(xc)     -61.19903   -60.87719   -60.79470    -0.00000     0.00000     0.07225
  Local      50.12007   -51.61952   -78.65725    -0.00000    -0.00000    25.45212
  n-local   -13.26579   -12.74508   -14.86492    -0.07202    -0.02251     1.76306
  augment    -1.46232    -1.49324    -1.45967     0.00001     0.00000    -0.00928
  Kinetic   264.28205   252.89964   258.99074     1.10156     0.37783   -13.67091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.54379     4.01442     6.04639    -0.00000    -0.00000   -14.38395
  in kB     457.29344   280.53620   422.53422    -0.00000    -0.00000 -1005.18032
  external pressure =      386.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.263E+02 0.839E+01 0.172E+02   -.281E+02 -.887E+01 -.176E+02   0.170E+01 0.118E+00 0.136E+01   0.935E-03 -.108E-02 0.368E-04
   -.263E+02 -.839E+01 -.172E+02   0.281E+02 0.887E+01 0.176E+02   -.170E+01 -.118E+00 -.136E+01   -.935E-03 0.108E-02 -.368E-04
   0.263E+02 -.839E+01 0.172E+02   -.281E+02 0.887E+01 -.176E+02   0.170E+01 -.118E+00 0.136E+01   0.935E-03 0.108E-02 0.367E-04
   -.263E+02 0.839E+01 -.172E+02   0.281E+02 -.887E+01 0.176E+02   -.170E+01 0.118E+00 -.136E+01   -.935E-03 -.108E-02 -.367E-04
 -----------------------------------------------------------------------------------------------
   0.996E-11 -.166E-10 0.458E-11   0.355E-14 0.533E-14 0.000E+00   0.000E+00 0.000E+00 0.222E-15   -.139E-14 0.200E-14 -.580E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.06217      1.53135      0.31284        -0.089073     -0.367578      0.957592
      1.19609      0.64802      4.35824         0.089073      0.367578     -0.957592
      1.32043      0.64802      2.89374        -0.089073      0.367578      0.957592
     -0.06217      1.53135      1.77734         0.089073     -0.367578     -0.957592
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.04599805 eV

  energy  without entropy=      -32.04599805  energy(sigma->0) =      -32.04599805
 
 d Force = 0.8038192E-02[-0.544E-01, 0.705E-01]  d Energy = 0.6397400E-02 0.164E-02
 d Force =-0.3358741E+01[-0.343E+01,-0.329E+01]  d Ewald  =-0.3364158E+01 0.542E-02


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


    POTLOK:  cpu time    0.0278: real time    0.0278


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.006397  1 .order   -0.008038   -0.070451    0.054374
  (g-gl).g = 0.105E+00      g.g   = 0.803E-01  gl.gl    = 0.256E+00
 g(Force)  = 0.803E-01   g(Stress)= 0.000E+00 ortho     = 0.868E-04
 gamma     =   0.41068
 trial     =   0.87648
 opt step  =   0.47754  (harmonic =   0.49468) maximal distance =0.01399681
 next E    =   -32.058527   (d E  =  -0.01893)


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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4521: real time    1.4524


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


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1491: real time    0.1491
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1950: real time    0.1950

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1167415E-01  (-0.2255248E+00)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3731328 magnetization 

 Broyden mixing:
  rms(total) = 0.25434E-01    rms(broyden)= 0.25425E-01
  rms(prec ) = 0.50649E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -683.60532562
  -Hartree energ DENC   =       -58.15586933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.45478338
  PAW double counting   =      1596.56558104    -1599.29607273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.05026361
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.05767268 eV

  energy without entropy =      -32.05767268  energy(sigma->0) =      -32.05767268


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




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


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1819: real time    0.1819
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0172: real time    0.0173
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2284: real time    0.2284

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1278405E-02  (-0.2407914E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3732512 magnetization 

 Broyden mixing:
  rms(total) = 0.16914E-01    rms(broyden)= 0.16913E-01
  rms(prec ) = 0.31627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7029
  1.7029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -683.60532562
  -Hartree energ DENC   =       -58.03991200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.44553580
  PAW double counting   =      1589.79072458    -1592.51599783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.93705701
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.05895108 eV

  energy without entropy =      -32.05895108  energy(sigma->0) =      -32.05895108


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




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


    POTLOK:  cpu time    0.0278: real time    0.0280
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1672: real time    0.1672
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2171: real time    0.2173

 eigenvalue-minimisations  :   452
 total energy-change (2. order) : 0.4885330E-03  (-0.1294096E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3734953 magnetization 

 Broyden mixing:
  rms(total) = 0.26139E-02    rms(broyden)= 0.26135E-02
  rms(prec ) = 0.38930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6139
  1.0371  2.1906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -683.60532562
  -Hartree energ DENC   =       -57.94385182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.43804351
  PAW double counting   =      1576.96385162    -1579.68473885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.84459165
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.05846255 eV

  energy without entropy =      -32.05846255  energy(sigma->0) =      -32.05846255


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




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


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1779: real time    0.1780
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2244: real time    0.2244

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1515098E-04  (-0.1604917E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3734881 magnetization 

 Broyden mixing:
  rms(total) = 0.20010E-02    rms(broyden)= 0.20009E-02
  rms(prec ) = 0.26769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7147
  1.0531  2.4074  1.6837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -683.60532562
  -Hartree energ DENC   =       -57.94742208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.43831190
  PAW double counting   =      1575.74711746    -1578.46812411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.84799778
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.05847770 eV

  energy without entropy =      -32.05847770  energy(sigma->0) =      -32.05847770


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




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


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1708: real time    0.1708
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1982: real time    0.1982

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.1634197E-06  (-0.3428595E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3734881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -683.60532562
  -Hartree energ DENC   =       -57.95084389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.43854759
  PAW double counting   =      1573.48477257    -1576.20588511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.85128995
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.05847754 eV

  energy without entropy =      -32.05847754  energy(sigma->0) =      -32.05847754


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7617       2 -45.7617       3 -45.7617       4 -45.7617
 
 
 
 E-fermi :  10.9451     XC(G=0): -13.2262     alpha+bet :-17.4857

 Fermi energy:        10.9450997197

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7485      2.00000
      2      -6.0307      2.00000
      3      -1.1024      2.00000
      4       1.1784      2.00000
      5       3.6300      2.00000
      6       5.6168      2.00000
      7       8.0575      2.00000
      8       9.5208      2.00000
      9      12.2937      0.00000
     10      14.0365      0.00000
     11      17.6961      0.00000
     12      19.1082      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.0281      2.00000
      2      -4.2611      2.00000
      3      -2.9265      2.00000
      4       0.1072      2.00000
      5       1.1151      2.00000
      6       1.8124      2.00000
      7       6.7089      2.00000
      8       7.0280      2.00000
      9      13.4640      0.00000
     10      14.9380      0.00000
     11      16.1352      0.00000
     12      20.2810      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.3386      2.00000
      2      -7.8397      2.00000
      3      -0.7305      2.00000
      4       1.5821      2.00000
      5       2.9799      2.00000
      6       4.2522      2.00000
      7       5.5618      2.00000
      8       7.2202      2.00000
      9      13.4076      0.00000
     10      14.2950      0.00000
     11      17.4962      0.00000
     12      19.5247      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9427      2.00000
      2      -8.2575      2.00000
      3       0.7489      2.00000
      4       3.1329      2.00000
      5       4.1179      2.00000
      6       6.3597      2.00000
      7       8.9413      2.00000
      8      10.4634      2.00000
      9      12.3148      0.00000
     10      13.2173      0.00000
     11      17.0360      0.00000
     12      18.5098      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3443      2.00000
      2      -4.5308      2.00000
      3      -2.6536      2.00000
      4      -0.7192      2.00000
      5       1.3796      2.00000
      6       3.7120      2.00000
      7       4.8237      2.00000
      8       6.0671      2.00000
      9      12.8223      0.00000
     10      13.2344      0.00000
     11      17.9905      0.00000
     12      20.3964      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7786      2.00000
      2      -4.9924      2.00000
      3      -2.5597      2.00000
      4      -0.7479      2.00000
      5       1.3206      2.00000
      6       2.4819      2.00000
      7       4.6096      2.00000
      8       5.5175      2.00000
      9      13.5475      0.00000
     10      15.4140      0.00000
     11      19.2152      0.00000
     12      20.8966      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.7992      2.00000
      2      -7.2037      2.00000
      3      -2.4977      2.00000
      4       1.5952      2.00000
      5       3.1339      2.00000
      6       3.8329      2.00000
      7       5.5193      2.00000
      8       7.9669      2.00000
      9      12.5401      0.00000
     10      14.0921      0.00000
     11      15.3990      0.00000
     12      20.1491      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.7856      2.00000
      2      -6.2507      2.00000
      3      -1.2815      2.00000
      4       0.7800      2.00000
      5       2.2376      2.00000
      6       4.9497      2.00000
      7       5.2925      2.00000
      8       7.7974      2.00000
      9      11.6595      0.00000
     10      14.5945      0.00000
     11      19.1483      0.00000
     12      19.6079      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3150      2.00000
      2      -4.7895      2.00000
      3      -1.6925      2.00000
      4       0.3190      2.00000
      5       1.5879      2.00000
      6       4.3159      2.00000
      7       6.2273      2.00000
      8       7.6581      2.00000
      9      12.7147      0.00000
     10      13.6806      0.00000
     11      18.5433      0.00000
     12      19.4738      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2252      2.00000
      2      -3.5441      2.00000
      3      -2.8090      2.00000
      4      -0.5352      2.00000
      5       1.1578      2.00000
      6       3.3612      2.00000
      7       7.0727      2.00000
      8       8.4992      2.00000
      9      13.4368      0.00000
     10      14.0443      0.00000
     11      16.3109      0.00000
     12      20.6842      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9094      2.00000
      2      -4.3403      2.00000
      3      -2.6224      2.00000
      4      -0.9316      2.00000
      5       0.4722      2.00000
      6       1.7973      2.00000
      7       4.1860      2.00000
      8       7.5210      2.00000
      9      14.0247      0.00000
     10      17.4597      0.00000
     11      18.4157      0.00000
     12      19.8638      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8049      2.00000
      2      -4.9119      2.00000
      3      -3.3471      2.00000
      4      -1.3984      2.00000
      5       2.5952      2.00000
      6       3.6601      2.00000
      7       4.9631      2.00000
      8       6.7670      2.00000
      9      11.4015      0.00000
     10      14.9612      0.00000
     11      18.5990      0.00000
     12      20.0048      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.4841      2.00000
      2      -6.6965      2.00000
      3      -1.5518      2.00000
      4       3.0080      2.00000
      5       4.5687      2.00000
      6       7.3287      2.00000
      7       9.0058      2.00000
      8       9.7953      2.00000
      9      12.9749      0.00000
     10      13.8116      0.00000
     11      17.4075      0.00000
     12      18.2514      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.8863      2.00000
      2      -3.6460      2.00000
      3      -2.4664      2.00000
      4       0.1721      2.00000
      5       2.1185      2.00000
      6       2.9193      2.00000
      7       5.2939      2.00000
      8       9.4517      2.00000
      9      14.4285      0.00000
     10      15.3005      0.00000
     11      18.0196      0.00000
     12      19.8925      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.1323      2.00000
      2      -5.9392      2.00000
      3      -3.2487      2.00000
      4       0.4797      2.00000
      5       1.8669      2.00000
      6       3.0198      2.00000
      7       5.5595      2.00000
      8       7.1109      2.00000
      9      13.1237      0.00000
     10      15.6237      0.00000
     11      15.9523      0.00000
     12      20.8186      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2112      2.00000
      2      -7.5646      2.00000
      3       0.6162      2.00000
      4       1.8589      2.00000
      5       2.9713      2.00000
      6       5.9864      2.00000
      7       7.1023      2.00000
      8       9.6170      2.00000
      9      11.6951      0.00000
     10      13.8329      0.00000
     11      17.8266      0.00000
     12      19.5369      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.460  12.563  -0.000   0.001   0.001  -0.000  -0.003  -0.005
 12.563  16.683  -0.000   0.001   0.002  -0.001  -0.003  -0.007
 -0.000  -0.000  -3.682   0.002   0.002   7.208  -0.004  -0.002
  0.001   0.001   0.002  -3.680  -0.001  -0.004   7.205   0.002
  0.001   0.002   0.002  -0.001  -3.681  -0.002   0.002   7.207
 -0.000  -0.001   7.208  -0.004  -0.002 -16.207   0.006   0.000
 -0.003  -0.003  -0.004   7.205   0.002   0.006 -16.200  -0.007
 -0.005  -0.007  -0.002   0.002   7.207   0.000  -0.007 -16.208
 total augmentation occupancy for first ion, spin component:           1
  7.617  -3.398   0.177   0.233   0.392   0.022   0.038   0.062
 -3.398   1.630  -0.109  -0.147  -0.250  -0.009  -0.021  -0.033
  0.177  -0.109   1.612  -0.076  -0.195   0.138  -0.016  -0.031
  0.233  -0.147  -0.076   1.657  -0.107  -0.016   0.138  -0.005
  0.392  -0.250  -0.195  -0.107   1.440  -0.031  -0.005   0.111
  0.022  -0.009   0.138  -0.016  -0.031   0.014  -0.002  -0.004
  0.038  -0.021  -0.016   0.138  -0.005  -0.002   0.014  -0.000
  0.062  -0.033  -0.031  -0.005   0.111  -0.004  -0.000   0.011


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


    CHARGE:  cpu time    0.0181: real time    0.0181
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0697: real time    0.0697
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -287.89917  -211.05468  -184.65130    -0.00000     0.00000   -20.78388
  Hartree     4.54680    21.87227    31.53215    -0.00000     0.00000    -5.60161
  E(xc)     -61.11264   -60.83575   -60.71513    -0.00000    -0.00000     0.08094
  Local      44.84126   -43.29779   -79.70838    -0.00000    -0.00000    23.87815
  n-local   -13.17644   -12.72173   -14.63706    -0.07353    -0.02408     1.84194
  augment    -1.45029    -1.46776    -1.44703    -0.00000    -0.00001    -0.00971
  Kinetic   263.16720   253.72233   257.76274     0.90005     0.30194   -14.74926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.24453     3.54470     5.46381    -0.00000    -0.00000   -15.34343
  in kB     436.38094   247.71066   381.82254    -0.00000    -0.00000 -1072.23069
  external pressure =      355.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.279E+02 0.701E+01 0.183E+02   -.296E+02 -.711E+01 -.191E+02   0.172E+01 0.122E+00 0.111E+01   -.503E-03 0.100E-02 -.124E-03
   -.279E+02 -.701E+01 -.183E+02   0.296E+02 0.711E+01 0.191E+02   -.172E+01 -.122E+00 -.111E+01   0.503E-03 -.100E-02 0.124E-03
   0.279E+02 -.701E+01 0.183E+02   -.296E+02 0.711E+01 -.191E+02   0.172E+01 -.122E+00 0.111E+01   -.503E-03 -.100E-02 -.124E-03
   -.279E+02 0.701E+01 -.183E+02   0.296E+02 -.711E+01 0.191E+02   -.172E+01 0.122E+00 -.111E+01   0.503E-03 0.100E-02 0.124E-03
 -----------------------------------------------------------------------------------------------
   0.987E-11 -.164E-10 0.587E-11   0.000E+00 0.533E-14 -.355E-14   0.000E+00 0.000E+00 0.000E+00   -.562E-14 0.368E-15 -.792E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05138      1.51965      0.31380         0.000810      0.027080      0.338737
      1.20688      0.65972      4.35727        -0.000810     -0.027080     -0.338737
      1.30964      0.65972      2.89470         0.000810     -0.027080      0.338737
     -0.05138      1.51965      1.77637        -0.000810      0.027080     -0.338737
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.05847754 eV

  energy  without entropy=      -32.05847754  energy(sigma->0) =      -32.05847754
 
 d Force = 0.1238039E-01[ 0.117E-04, 0.247E-01]  d Energy = 0.1247949E-01-0.991E-04
 d Force = 0.1547427E+01[ 0.154E+01, 0.156E+01]  d Ewald  = 0.1547946E+01-0.519E-03


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


    POTLOK:  cpu time    0.0270: real time    0.0270


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.2480: real time    1.2482


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


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1479: real time    0.1480
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0270: real time    0.0271
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2032: real time    0.2033

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1077047E-01  (-0.4050220E+00)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3769570 magnetization 

 Broyden mixing:
  rms(total) = 0.35630E-01    rms(broyden)= 0.35613E-01
  rms(prec ) = 0.68270E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -680.91410432
  -Hartree energ DENC   =       -59.12356168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.50833727
  PAW double counting   =      1573.27660138    -1575.99770356
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =         8.25221592
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.06924817 eV

  energy without entropy =      -32.06924803  energy(sigma->0) =      -32.06924810


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




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


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2104: real time    0.2108
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0306: real time    0.0307
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2702: real time    0.2706

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2407983E-02  (-0.4213467E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3779665 magnetization 

 Broyden mixing:
  rms(total) = 0.23053E-01    rms(broyden)= 0.23051E-01
  rms(prec ) = 0.43161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0682
  2.0682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -680.91410432
  -Hartree energ DENC   =       -59.29538501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.52135037
  PAW double counting   =      1587.62048354    -1590.34715656
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =         8.41418901
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07165615 eV

  energy without entropy =      -32.07165602  energy(sigma->0) =      -32.07165609


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




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


    POTLOK:  cpu time    0.0334: real time    0.0336
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.1869: real time    0.1872
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0193: real time    0.0193
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2437: real time    0.2442

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.7907474E-03  (-0.2950237E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3775274 magnetization 

 Broyden mixing:
  rms(total) = 0.38419E-02    rms(broyden)= 0.38411E-02
  rms(prec ) = 0.77152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  0.9623  2.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -680.91410432
  -Hartree energ DENC   =       -59.55975426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.54131910
  PAW double counting   =      1609.38643245    -1612.12463573
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =         8.67091053
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07086541 eV

  energy without entropy =      -32.07086527  energy(sigma->0) =      -32.07086534


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




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


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.2018: real time    0.2018
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0194: real time    0.0194
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2533: real time    0.2533

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.1070615E-04  (-0.3175713E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3775513 magnetization 

 Broyden mixing:
  rms(total) = 0.27880E-02    rms(broyden)= 0.27880E-02
  rms(prec ) = 0.38534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8979
  2.8658  1.1794  1.6487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -680.91410432
  -Hartree energ DENC   =       -59.52386998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.53865925
  PAW double counting   =      1609.03083193    -1611.76761358
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =         8.63627518
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07085470 eV

  energy without entropy =      -32.07085457  energy(sigma->0) =      -32.07085463


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




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


    POTLOK:  cpu time    0.0272: real time    0.0272
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1995: real time    0.1995
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0191: real time    0.0191
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2501: real time    0.2502

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3839686E-05  (-0.8487456E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3775567 magnetization 

 Broyden mixing:
  rms(total) = 0.47593E-03    rms(broyden)= 0.47593E-03
  rms(prec ) = 0.84427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6137
  2.5821  1.8674  1.1064  0.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -680.91410432
  -Hartree energ DENC   =       -59.51710289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.53826069
  PAW double counting   =      1612.91422778    -1615.65079275
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =         8.62968612
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07085854 eV

  energy without entropy =      -32.07085841  energy(sigma->0) =      -32.07085847


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0272: real time    0.0272
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1687: real time    0.1688
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1994: real time    0.1995

 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.5717437E-06  (-0.9945623E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3775567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -680.91410432
  -Hartree energ DENC   =       -59.51261715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.53792435
  PAW double counting   =      1612.49193712    -1615.22830731
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =         8.62534252
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07085797 eV

  energy without entropy =      -32.07085784  energy(sigma->0) =      -32.07085790


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7787       2 -45.7787       3 -45.7787       4 -45.7787
 
 
 
 E-fermi :  10.8183     XC(G=0): -13.2121     alpha+bet :-17.4857

 Fermi energy:        10.8182711217

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8003      2.00000
      2      -6.1093      2.00000
      3      -1.2720      2.00000
      4       1.0415      2.00000
      5       3.4832      2.00000
      6       5.6553      2.00000
      7       7.7236      2.00000
      8       9.8103      2.00000
      9      11.9823      0.00000
     10      14.0762      0.00000
     11      17.7355      0.00000
     12      19.4518      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1079      2.00000
      2      -4.4074      2.00000
      3      -2.9700      2.00000
      4       0.0010      2.00000
      5       1.1440      2.00000
      6       1.7275      2.00000
      7       6.6479      2.00000
      8       6.9251      2.00000
      9      13.1879      0.00000
     10      14.8503      0.00000
     11      16.1234      0.00000
     12      20.5225      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4141      2.00000
      2      -7.9156      2.00000
      3      -0.7648      2.00000
      4       1.4820      2.00000
      5       2.7833      2.00000
      6       4.0444      2.00000
      7       5.5587      2.00000
      8       7.3117      2.00000
      9      13.3654      0.00000
     10      14.0459      0.00000
     11      17.4120      0.00000
     12      19.7585      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9946      2.00000
      2      -8.3244      2.00000
      3       0.5602      2.00000
      4       2.9574      2.00000
      5       3.9891      2.00000
      6       6.1083      2.00000
      7       8.9476      2.00000
      8      10.4884      2.00000
      9      12.3776      0.00000
     10      13.2865      0.00000
     11      17.0088      0.00000
     12      18.4606      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3962      2.00000
      2      -4.6980      2.00000
      3      -2.7091      2.00000
      4      -0.8292      2.00000
      5       1.2309      2.00000
      6       3.8508      2.00000
      7       4.4981      2.00000
      8       6.2132      2.00000
      9      12.6785      0.00000
     10      13.0378      0.00000
     11      18.3903      0.00000
     12      20.5594      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8653      2.00000
      2      -5.1541      2.00000
      3      -2.5631      2.00000
      4      -0.7795      2.00000
      5       1.1784      2.00000
      6       2.5061      2.00000
      7       4.7457      2.00000
      8       5.1459      2.00000
      9      13.4770      0.00000
     10      15.2606      0.00000
     11      19.1961      0.00000
     12      21.0447      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.8885      2.00000
      2      -7.2793      2.00000
      3      -2.5276      2.00000
      4       1.4518      2.00000
      5       2.9843      2.00000
      6       3.7664      2.00000
      7       5.3535      2.00000
      8       8.1810      2.00000
      9      12.2671      0.00000
     10      13.9652      0.00000
     11      15.3662      0.00000
     12      20.3807      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.8460      2.00000
      2      -6.3286      2.00000
      3      -1.4242      2.00000
      4       0.6423      2.00000
      5       2.0556      2.00000
      6       4.8435      2.00000
      7       5.3062      2.00000
      8       7.9936      2.00000
      9      11.4205      0.00000
     10      14.4403      0.00000
     11      19.4167      0.00000
     12      19.6207      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3714      2.00000
      2      -4.8855      2.00000
      3      -1.8357      2.00000
      4       0.1697      2.00000
      5       1.4805      2.00000
      6       4.3907      2.00000
      7       5.9939      2.00000
      8       7.7784      2.00000
      9      12.4626      0.00000
     10      13.6177      0.00000
     11      18.9068      0.00000
     12      19.6820      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2927      2.00000
      2      -3.6785      2.00000
      3      -2.9099      2.00000
      4      -0.6360      2.00000
      5       1.2189      2.00000
      6       3.2265      2.00000
      7       7.2877      2.00000
      8       8.1455      2.00000
      9      13.0629      0.00000
     10      14.0056      0.00000
     11      16.3696      0.00000
     12      20.9647      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0187      2.00000
      2      -4.4099      2.00000
      3      -2.7125      2.00000
      4      -1.1005      2.00000
      5       0.5252      2.00000
      6       1.7133      2.00000
      7       4.2785      2.00000
      8       7.2759      2.00000
      9      13.8311      0.00000
     10      17.2298      0.00000
     11      18.4866      0.00000
     12      19.9624      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8655      2.00000
      2      -5.0247      2.00000
      3      -3.4291      2.00000
      4      -1.5515      2.00000
      5       2.5449      2.00000
      6       3.4836      2.00000
      7       4.9329      2.00000
      8       6.9474      2.00000
      9      11.1481      0.00000
     10      14.7590      0.00000
     11      18.6268      0.00000
     12      20.3366      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.5333      2.00000
      2      -6.7701      2.00000
      3      -1.7076      2.00000
      4       2.8421      2.00000
      5       4.4033      2.00000
      6       7.2992      2.00000
      7       8.6653      2.00000
      8       9.9168      2.00000
      9      12.9279      0.00000
     10      13.8985      0.00000
     11      17.4283      0.00000
     12      18.2976      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9481      2.00000
      2      -3.7290      2.00000
      3      -2.6613      2.00000
      4       0.1140      2.00000
      5       2.1198      2.00000
      6       2.8355      2.00000
      7       5.4150      2.00000
      8       9.0813      2.00000
      9      14.2531      0.00000
     10      15.1581      0.00000
     11      18.0891      0.00000
     12      20.0890      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.2423      2.00000
      2      -6.0134      2.00000
      3      -3.2803      2.00000
      4       0.3368      2.00000
      5       1.8019      2.00000
      6       2.9160      2.00000
      7       5.6157      2.00000
      8       7.0082      2.00000
      9      12.8903      0.00000
     10      15.4762      0.00000
     11      15.9606      0.00000
     12      21.0691      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2660      2.00000
      2      -7.6350      2.00000
      3       0.4251      2.00000
      4       1.7126      2.00000
      5       2.8297      2.00000
      6       5.7728      2.00000
      7       7.1190      2.00000
      8       9.9186      2.00000
      9      11.4585      0.00000
     10      13.7695      0.00000
     11      17.8372      0.00000
     12      19.7010      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.462  12.566   0.000   0.001   0.001  -0.001  -0.003  -0.005
 12.566  16.687   0.000   0.001   0.002  -0.001  -0.004  -0.007
  0.000   0.000  -3.682   0.002   0.002   7.208  -0.004  -0.002
  0.001   0.001   0.002  -3.681  -0.000  -0.004   7.205   0.002
  0.001   0.002   0.002  -0.000  -3.681  -0.002   0.002   7.206
 -0.001  -0.001   7.208  -0.004  -0.002 -16.205   0.006   0.001
 -0.003  -0.004  -0.004   7.205   0.002   0.006 -16.199  -0.006
 -0.005  -0.007  -0.002   0.002   7.206   0.001  -0.006 -16.204
 total augmentation occupancy for first ion, spin component:           1
  7.777  -3.484   0.191   0.258   0.366   0.024   0.042   0.058
 -3.484   1.672  -0.118  -0.160  -0.238  -0.010  -0.022  -0.031
  0.191  -0.118   1.623  -0.083  -0.200   0.140  -0.017  -0.033
  0.258  -0.160  -0.083   1.699  -0.111  -0.017   0.144  -0.007
  0.366  -0.238  -0.200  -0.111   1.434  -0.033  -0.007   0.109
  0.024  -0.010   0.140  -0.017  -0.033   0.014  -0.002  -0.004
  0.042  -0.022  -0.017   0.144  -0.007  -0.002   0.015  -0.001
  0.058  -0.031  -0.033  -0.007   0.109  -0.004  -0.001   0.010


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


    CHARGE:  cpu time    0.0244: real time    0.0244
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0279: real time    0.0279
    STRESS:  cpu time    0.0866: real time    0.0867
    FORCOR:  cpu time    0.0262: real time    0.0262
    FORHAR:  cpu time    0.0058: real time    0.0058
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -296.22056  -208.01498  -176.67841    -0.00000     0.00000   -26.28211
  Hartree     3.34788    23.15159    33.01282    -0.00000     0.00000    -6.75626
  E(xc)     -61.25663   -60.93725   -60.82334    -0.00000     0.00000     0.05773
  Local      53.20489   -47.31549   -87.60548    -0.00000    -0.00000    29.92939
  n-local   -13.31711   -12.83737   -14.86884    -0.06889    -0.02080     1.66633
  augment    -1.46845    -1.49484    -1.48203    -0.00000     0.00000    -0.00486
  Kinetic   265.02393   253.73619   258.39733     1.13341     0.41696   -12.50731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.64178     3.61566     7.27987    -0.00000    -0.00000   -13.89708
  in kB     464.14110   252.66997   508.73265    -0.00000    -0.00000  -971.15707
  external pressure =      408.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.259E+02 0.760E+01 0.194E+02   -.276E+02 -.797E+01 -.204E+02   0.197E+01 0.204E+00 0.105E+01   0.137E-03 -.220E-03 0.265E-03
   -.259E+02 -.760E+01 -.194E+02   0.276E+02 0.797E+01 0.204E+02   -.197E+01 -.204E+00 -.105E+01   -.137E-03 0.220E-03 -.265E-03
   0.259E+02 -.760E+01 0.194E+02   -.276E+02 0.797E+01 -.204E+02   0.197E+01 -.204E+00 0.105E+01   0.137E-03 0.220E-03 0.265E-03
   -.259E+02 0.760E+01 -.194E+02   0.276E+02 -.797E+01 0.204E+02   -.197E+01 0.204E+00 -.105E+01   -.137E-03 -.220E-03 -.265E-03
 -----------------------------------------------------------------------------------------------
   0.974E-11 -.165E-10 0.341E-11   0.000E+00 0.533E-14 0.355E-14   -.444E-15 0.000E+00 -.444E-15   -.565E-14 0.760E-15 -.956E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.06302      1.53327      0.32578         0.280075     -0.156420      0.045661
      1.19524      0.64610      4.34530        -0.280075      0.156420     -0.045661
      1.32128      0.64610      2.90668         0.280075      0.156420      0.045661
     -0.06302      1.53327      1.76440        -0.280075     -0.156420     -0.045661
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.07085797 eV

  energy  without entropy=      -32.07085784  energy(sigma->0) =      -32.07085790
 
 d Force = 0.1222183E-01[ 0.670E-02, 0.177E-01]  d Energy = 0.1238043E-01-0.159E-03
 d Force =-0.2688554E+01[-0.270E+01,-0.268E+01]  d Ewald  =-0.2691221E+01 0.267E-02


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


    POTLOK:  cpu time    0.0273: real time    0.0273


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.012380  1 .order   -0.012222   -0.017741   -0.006703
  (g-gl).g = 0.433E-01      g.g   = 0.223E-01  gl.gl    = 0.803E-01
 g(Force)  = 0.223E-01   g(Stress)= 0.000E+00 ortho     =-0.293E-04
 gamma     =   0.53863
 trial     =   0.79669
 opt step  =   1.22393  (harmonic =   1.28052) maximal distance =0.02092183
 next E    =   -32.072680   (d E  =  -0.01420)


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


    WAVPRE:  cpu time    0.0064: real time    0.0064
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0034: real time    0.0034
     LOOP+:  cpu time    1.6396: real time    1.6411


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


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1624: real time    0.1625
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2089: real time    0.2090

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1395209E-02  (-0.1164548E+00)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3798375 magnetization 

 Broyden mixing:
  rms(total) = 0.19435E-01    rms(broyden)= 0.19427E-01
  rms(prec ) = 0.38265E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -679.46748499
  -Hartree energ DENC   =       -60.14047201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.57532447
  PAW double counting   =      1612.35951578    -1615.09586926
  entropy T*S    EENTRO =        -0.00000361
  eigenvalues    EBANDS =         7.76776890
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07225375 eV

  energy without entropy =      -32.07225014  energy(sigma->0) =      -32.07225194


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




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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1912: real time    0.1912
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2377: real time    0.2377

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.5408237E-03  (-0.1155197E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3802262 magnetization 

 Broyden mixing:
  rms(total) = 0.12676E-01    rms(broyden)= 0.12675E-01
  rms(prec ) = 0.23768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0448
  2.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -679.46748499
  -Hartree energ DENC   =       -60.24160499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.58302030
  PAW double counting   =      1619.70685801    -1622.44674173
  entropy T*S    EENTRO =        -0.00000358
  eigenvalues    EBANDS =         7.86419545
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07279457 eV

  energy without entropy =      -32.07279099  energy(sigma->0) =      -32.07279278


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




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


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1860: real time    0.1863
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2342: real time    0.2344

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.2516346E-03  (-0.8828162E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3799893 magnetization 

 Broyden mixing:
  rms(total) = 0.20843E-02    rms(broyden)= 0.20839E-02
  rms(prec ) = 0.40204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6101
  1.0172  2.2030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -679.46748499
  -Hartree energ DENC   =       -60.37875298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.59334412
  PAW double counting   =      1631.68576331    -1634.43152602
  entropy T*S    EENTRO =        -0.00000353
  eigenvalues    EBANDS =         7.99715019
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07254294 eV

  energy without entropy =      -32.07253941  energy(sigma->0) =      -32.07254117


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




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


    POTLOK:  cpu time    0.0263: real time    0.0264
    SETDIJ:  cpu time    0.0051: real time    0.0051
     EDDAV:  cpu time    0.1797: real time    0.1799
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2296: real time    0.2298

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.1298883E-05  (-0.9939521E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3800030 magnetization 

 Broyden mixing:
  rms(total) = 0.15763E-02    rms(broyden)= 0.15763E-02
  rms(prec ) = 0.20527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9344
  2.9216  1.1408  1.7408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -679.46748499
  -Hartree energ DENC   =       -60.36025115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.59198082
  PAW double counting   =      1631.58913350    -1634.33417418
  entropy T*S    EENTRO =        -0.00000353
  eigenvalues    EBANDS =         7.97929093
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07254164 eV

  energy without entropy =      -32.07253811  energy(sigma->0) =      -32.07253987


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




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


    POTLOK:  cpu time    0.0308: real time    0.0308
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1718: real time    0.1718
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2244: real time    0.2245

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2012505E-05  (-0.2427918E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3800038 magnetization 

 Broyden mixing:
  rms(total) = 0.24294E-03    rms(broyden)= 0.24293E-03
  rms(prec ) = 0.38374E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6271
  2.5988  1.8838  1.1044  0.9214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -679.46748499
  -Hartree energ DENC   =       -60.35822689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.59188930
  PAW double counting   =      1634.00855249    -1636.75353904
  entropy T*S    EENTRO =        -0.00000353
  eigenvalues    EBANDS =         7.97730205
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07254365 eV

  energy without entropy =      -32.07254012  energy(sigma->0) =      -32.07254189


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0260
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1287: real time    0.1287
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1576: real time    0.1577

 eigenvalue-minimisations  :   276
 total energy-change (2. order) : 0.1531927E-06  (-0.2045799E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3800038 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -679.46748499
  -Hartree energ DENC   =       -60.35651073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.59176049
  PAW double counting   =      1633.75571552    -1636.50062762
  entropy T*S    EENTRO =        -0.00000353
  eigenvalues    EBANDS =         7.97564040
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07254350 eV

  energy without entropy =      -32.07253996  energy(sigma->0) =      -32.07254173


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7874       2 -45.7874       3 -45.7874       4 -45.7874
 
 
 
 E-fermi :  10.7386     XC(G=0): -13.2044     alpha+bet :-17.4857

 Fermi energy:        10.7385758509

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8271      2.00000
      2      -6.1513      2.00000
      3      -1.3602      2.00000
      4       0.9748      2.00000
      5       3.4124      2.00000
      6       5.6592      2.00000
      7       7.5489      2.00000
      8       9.9666      2.00000
      9      11.8276      0.00000
     10      14.1108      0.00000
     11      17.7529      0.00000
     12      19.6287      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1486      2.00000
      2      -4.4846      2.00000
      3      -2.9905      2.00000
      4      -0.0635      2.00000
      5       1.1643      2.00000
      6       1.6849      2.00000
      7       6.4615      2.00000
      8       7.0308      2.00000
      9      13.0297      0.00000
     10      14.8139      0.00000
     11      16.1191      0.00000
     12      20.6511      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4534      2.00000
      2      -7.9547      2.00000
      3      -0.7859      2.00000
      4       1.4327      2.00000
      5       2.6754      2.00000
      6       3.9330      2.00000
      7       5.5616      2.00000
      8       7.3626      2.00000
      9      13.3320      0.00000
     10      13.9255      0.00000
     11      17.3655      0.00000
     12      19.8966      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0216      2.00000
      2      -8.3596      2.00000
      3       0.4600      2.00000
      4       2.8704      2.00000
      5       3.9252      2.00000
      6       5.9719      2.00000
      7       8.9388      2.00000
      8      10.4629      1.99990
      9      12.4479      0.00000
     10      13.3591      0.00000
     11      16.9969      0.00000
     12      18.4276      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4235      2.00000
      2      -4.7826      2.00000
      3      -2.7373      2.00000
      4      -0.8828      2.00000
      5       1.1547      2.00000
      6       3.8931      2.00000
      7       4.3432      2.00000
      8       6.2963      2.00000
      9      12.5900      0.00000
     10      12.9554      0.00000
     11      18.5938      0.00000
     12      20.6329      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9090      2.00000
      2      -5.2374      2.00000
      3      -2.5671      2.00000
      4      -0.7946      2.00000
      5       1.1011      2.00000
      6       2.5187      2.00000
      7       4.8172      2.00000
      8       4.9552      2.00000
      9      13.4243      0.00000
     10      15.1837      0.00000
     11      19.1854      0.00000
     12      21.1381      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9348      2.00000
      2      -7.3182      2.00000
      3      -2.5447      2.00000
      4       1.3688      2.00000
      5       2.9088      2.00000
      6       3.7382      2.00000
      7       5.2621      2.00000
      8       8.3052      2.00000
      9      12.1024      0.00000
     10      13.9196      0.00000
     11      15.3406      0.00000
     12      20.5173      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.8774      2.00000
      2      -6.3693      2.00000
      3      -1.4943      2.00000
      4       0.5741      2.00000
      5       1.9580      2.00000
      6       4.7507      2.00000
      7       5.3321      2.00000
      8       8.1091      2.00000
      9      11.2974      0.00000
     10      14.3666      0.00000
     11      19.5529      0.00000
     12      19.6359      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.4007      2.00000
      2      -4.9371      2.00000
      3      -1.9053      2.00000
      4       0.0925      2.00000
      5       1.4278      2.00000
      6       4.4131      2.00000
      7       5.8599      2.00000
      8       7.8607      2.00000
      9      12.3318      0.00000
     10      13.5966      0.00000
     11      19.0833      0.00000
     12      19.7974      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3274      2.00000
      2      -3.7537      2.00000
      3      -2.9567      2.00000
      4      -0.6893      2.00000
      5       1.2467      2.00000
      6       3.1617      2.00000
      7       7.3942      2.00000
      8       7.9674      2.00000
      9      12.8702      0.00000
     10      13.9870      0.00000
     11      16.4001      0.00000
     12      21.1136      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0742      2.00000
      2      -4.4471      2.00000
      3      -2.7596      2.00000
      4      -1.1849      2.00000
      5       0.5478      2.00000
      6       1.6653      2.00000
      7       4.3317      2.00000
      8       7.1450      2.00000
      9      13.7226      0.00000
     10      17.1145      0.00000
     11      18.5332      0.00000
     12      20.0111      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8982      2.00000
      2      -5.0827      2.00000
      3      -3.4675      2.00000
      4      -1.6273      2.00000
      5       2.4974      2.00000
      6       3.3877      2.00000
      7       4.9208      2.00000
      8       7.0583      2.00000
      9      11.0142      0.00010
     10      14.6568      0.00000
     11      18.6440      0.00000
     12      20.5099      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.5588      2.00000
      2      -6.8093      2.00000
      3      -1.7891      2.00000
      4       2.7592      2.00000
      5       4.3236      2.00000
      6       7.2622      2.00000
      7       8.4939      2.00000
      8       9.9582      2.00000
      9      12.9343      0.00000
     10      13.9662      0.00000
     11      17.4446      0.00000
     12      18.3209      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9799      2.00000
      2      -3.7759      2.00000
      3      -2.7587      2.00000
      4       0.0822      2.00000
      5       2.1118      2.00000
      6       2.8020      2.00000
      7       5.4758      2.00000
      8       8.8844      2.00000
      9      14.1587      0.00000
     10      15.0968      0.00000
     11      18.1335      0.00000
     12      20.1935      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.2983      2.00000
      2      -6.0521      2.00000
      3      -3.2982      2.00000
      4       0.2551      2.00000
      5       1.7716      2.00000
      6       2.8668      2.00000
      7       5.6214      2.00000
      8       6.9761      2.00000
      9      12.7589      0.00000
     10      15.4036      0.00000
     11      15.9705      0.00000
     12      21.2108      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2944      2.00000
      2      -7.6718      2.00000
      3       0.3265      2.00000
      4       1.6378      2.00000
      5       2.7593      2.00000
      6       5.6508      2.00000
      7       7.1250      2.00000
      8      10.0711      2.00000
      9      11.3455      0.00000
     10      13.7537      0.00000
     11      17.8395      0.00000
     12      19.7874      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.464  12.568   0.000   0.001   0.001  -0.001  -0.003  -0.005
 12.568  16.689   0.000   0.001   0.002  -0.002  -0.005  -0.007
  0.000   0.000  -3.682   0.003   0.002   7.208  -0.004  -0.002
  0.001   0.001   0.003  -3.681  -0.000  -0.004   7.205   0.001
  0.001   0.002   0.002  -0.000  -3.680  -0.002   0.001   7.205
 -0.001  -0.002   7.208  -0.004  -0.002 -16.204   0.006   0.002
 -0.003  -0.005  -0.004   7.205   0.001   0.006 -16.198  -0.005
 -0.005  -0.007  -0.002   0.001   7.205   0.002  -0.005 -16.202
 total augmentation occupancy for first ion, spin component:           1
  7.864  -3.530   0.197   0.271   0.349   0.025   0.043   0.055
 -3.530   1.694  -0.122  -0.167  -0.230  -0.011  -0.023  -0.029
  0.197  -0.122   1.627  -0.087  -0.203   0.141  -0.018  -0.034
  0.271  -0.167  -0.087   1.722  -0.113  -0.018   0.147  -0.008
  0.349  -0.230  -0.203  -0.113   1.432  -0.034  -0.008   0.109
  0.025  -0.011   0.141  -0.018  -0.034   0.014  -0.002  -0.004
  0.043  -0.023  -0.018   0.147  -0.008  -0.002   0.015  -0.001
  0.055  -0.029  -0.034  -0.008   0.109  -0.004  -0.001   0.010


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


    CHARGE:  cpu time    0.0190: real time    0.0190
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0718: real time    0.0718
    FORCOR:  cpu time    0.0266: real time    0.0266
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -300.53070  -206.72354  -172.21311    -0.00000     0.00000   -29.13995
  Hartree     2.73509    23.79087    33.83028    -0.00000     0.00000    -7.35434
  E(xc)     -61.33439   -60.99325   -60.88172    -0.00000    -0.00000     0.04497
  Local      57.49265   -49.13015   -91.97777    -0.00000    -0.00000    33.04471
  n-local   -13.42024   -12.92451   -15.00577    -0.06689    -0.01818     1.57262
  augment    -1.47872    -1.51006    -1.50287    -0.00001    -0.00000    -0.00193
  Kinetic   266.07324   253.77165   258.70455     1.25288     0.46792   -11.32578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.86474     3.60882     8.28141    -0.00000    -0.00000   -13.15969
  in kB     479.72234   252.19189   578.72230    -0.00000    -0.00000  -919.62670
  external pressure =      436.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.247E+02 0.792E+01 0.200E+02   -.263E+02 -.838E+01 -.212E+02   0.206E+01 0.224E+00 0.998E+00   0.127E-03 -.194E-03 0.218E-03
   -.247E+02 -.792E+01 -.200E+02   0.263E+02 0.838E+01 0.212E+02   -.206E+01 -.224E+00 -.998E+00   -.127E-03 0.194E-03 -.218E-03
   0.247E+02 -.792E+01 0.200E+02   -.263E+02 0.838E+01 -.212E+02   0.206E+01 -.224E+00 0.998E+00   0.127E-03 0.194E-03 0.218E-03
   -.247E+02 0.792E+01 -.200E+02   0.263E+02 -.838E+01 0.212E+02   -.206E+01 0.224E+00 -.998E+00   -.127E-03 -.194E-03 -.218E-03
 -----------------------------------------------------------------------------------------------
   0.906E-11 -.153E-10 0.388E-11   -.355E-14 0.888E-14 -.711E-14   0.000E+00 0.000E+00 -.111E-15   0.237E-15 0.311E-14 -.339E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.06926      1.54058      0.33220         0.424108     -0.235523     -0.158286
      1.18900      0.63879      4.33887        -0.424108      0.235523      0.158286
      1.32752      0.63879      2.91310         0.424108      0.235523     -0.158286
     -0.06926      1.54058      1.75797        -0.424108     -0.235523      0.158286
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.07254350 eV

  energy  without entropy=      -32.07253996  energy(sigma->0) =      -32.07254173
 
 d Force = 0.1617041E-02[-0.361E-03, 0.359E-02]  d Energy = 0.1685530E-02-0.685E-04
 d Force =-0.1446235E+01[-0.145E+01,-0.145E+01]  d Ewald  =-0.1446619E+01 0.384E-03


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


    POTLOK:  cpu time    0.0275: real time    0.0275


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.4817: real time    1.4824


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


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1643: real time    0.1644
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2106: real time    0.2107

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4418468E-02  (-0.5586809E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3818425 magnetization 

 Broyden mixing:
  rms(total) = 0.12554E-01    rms(broyden)= 0.12549E-01
  rms(prec ) = 0.24901E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -678.37741445
  -Hartree energ DENC   =       -60.83682360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.62021096
  PAW double counting   =      1633.67959365    -1636.42449549
  entropy T*S    EENTRO =        -0.00001899
  eigenvalues    EBANDS =         7.33301884
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07696212 eV

  energy without entropy =      -32.07694313  energy(sigma->0) =      -32.07695262


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




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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1923: real time    0.1923
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2402: real time    0.2403

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2175716E-03  (-0.4631099E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3821525 magnetization 

 Broyden mixing:
  rms(total) = 0.83594E-02    rms(broyden)= 0.83590E-02
  rms(prec ) = 0.15269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1222
  2.1222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -678.37741445
  -Hartree energ DENC   =       -60.92029139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.62644054
  PAW double counting   =      1639.16380217    -1641.91139521
  entropy T*S    EENTRO =        -0.00001904
  eigenvalues    EBANDS =         7.41273072
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07717969 eV

  energy without entropy =      -32.07716066  energy(sigma->0) =      -32.07717017


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




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


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.1862: real time    0.1862
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0199: real time    0.0199
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2397: real time    0.2397

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.9127952E-04  (-0.3502304E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3819730 magnetization 

 Broyden mixing:
  rms(total) = 0.14817E-02    rms(broyden)= 0.14815E-02
  rms(prec ) = 0.26630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6194
  1.0539  2.1849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -678.37741445
  -Hartree energ DENC   =       -61.02801857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.63437606
  PAW double counting   =      1648.28024965    -1651.03232392
  entropy T*S    EENTRO =        -0.00001906
  eigenvalues    EBANDS =         7.51709491
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07708841 eV

  energy without entropy =      -32.07706935  energy(sigma->0) =      -32.07707888


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




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


    POTLOK:  cpu time    0.0264: real time    0.0264
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1832: real time    0.1832
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2312: real time    0.2312

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.1444142E-05  (-0.3124453E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3819772 magnetization 

 Broyden mixing:
  rms(total) = 0.10446E-02    rms(broyden)= 0.10446E-02
  rms(prec ) = 0.13359E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9623
  1.0818  2.9059  1.8991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -678.37741445
  -Hartree energ DENC   =       -61.01226412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.63323255
  PAW double counting   =      1648.21815171    -1650.96965528
  entropy T*S    EENTRO =        -0.00001906
  eigenvalues    EBANDS =         7.50191471
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07708697 eV

  energy without entropy =      -32.07706791  energy(sigma->0) =      -32.07707744


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




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


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1324: real time    0.1325
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1801: real time    0.1802

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1197121E-05  (-0.9073024E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3819784 magnetization 

 Broyden mixing:
  rms(total) = 0.15485E-03    rms(broyden)= 0.15485E-03
  rms(prec ) = 0.18390E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6179
  2.5803  1.8935  1.0947  0.9029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -678.37741445
  -Hartree energ DENC   =       -61.00884809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.63301674
  PAW double counting   =      1649.95418762    -1652.70559368
  entropy T*S    EENTRO =        -0.00001906
  eigenvalues    EBANDS =         7.49861580
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07708816 eV

  energy without entropy =      -32.07706910  energy(sigma->0) =      -32.07707863


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1159: real time    0.1159
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1451: real time    0.1451

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.4520609E-07  (-0.9150423E-08)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3819784 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -678.37741445
  -Hartree energ DENC   =       -61.00861777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.63299952
  PAW double counting   =      1649.76780883    -1652.51919706
  entropy T*S    EENTRO =        -0.00001907
  eigenvalues    EBANDS =         7.49838492
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.07708812 eV

  energy without entropy =      -32.07706905  energy(sigma->0) =      -32.07707859


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7930       2 -45.7930       3 -45.7930       4 -45.7930
 
 
 
 E-fermi :  10.6609     XC(G=0): -13.1982     alpha+bet :-17.4857

 Fermi energy:        10.6608509102

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8472      2.00000
      2      -6.1804      2.00000
      3      -1.4145      2.00000
      4       0.9209      2.00000
      5       3.3410      2.00000
      6       5.6623      2.00000
      7       7.4452      2.00000
      8      10.0867      2.00000
      9      11.7172      0.00000
     10      14.1185      0.00000
     11      17.7808      0.00000
     12      19.7873      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1803      2.00000
      2      -4.5270      2.00000
      3      -3.0204      2.00000
      4      -0.1125      2.00000
      5       1.1804      2.00000
      6       1.6487      2.00000
      7       6.3445      2.00000
      8       7.0973      2.00000
      9      12.9392      0.00000
     10      14.8008      0.00000
     11      16.1150      0.00000
     12      20.7371      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4803      2.00000
      2      -7.9846      2.00000
      3      -0.8093      2.00000
      4       1.3906      2.00000
      5       2.6171      2.00000
      6       3.8690      2.00000
      7       5.5404      2.00000
      8       7.3694      2.00000
      9      13.3429      0.00000
     10      13.8719      0.00000
     11      17.3467      0.00000
     12      19.9881      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0412      2.00000
      2      -8.3848      2.00000
      3       0.4065      2.00000
      4       2.7985      2.00000
      5       3.8539      2.00000
      6       5.8869      2.00000
      7       8.9149      2.00000
      8      10.4177      1.99942
      9      12.5298      0.00000
     10      13.4313      0.00000
     11      17.0031      0.00000
     12      18.4348      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4504      2.00000
      2      -4.8293      2.00000
      3      -2.7673      2.00000
      4      -0.9205      2.00000
      5       1.0902      2.00000
      6       3.9124      2.00000
      7       4.2651      2.00000
      8       6.3730      2.00000
      9      12.4982      0.00000
     10      12.8821      0.00000
     11      18.7417      0.00000
     12      20.6627      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9480      2.00000
      2      -5.2818      2.00000
      3      -2.5785      2.00000
      4      -0.8223      2.00000
      5       1.0469      2.00000
      6       2.5347      2.00000
      7       4.8357      2.00000
      8       4.8610      2.00000
      9      13.4038      0.00000
     10      15.1463      0.00000
     11      19.1708      0.00000
     12      21.1861      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9656      2.00000
      2      -7.3501      2.00000
      3      -2.5620      2.00000
      4       1.3219      2.00000
      5       2.8572      2.00000
      6       3.7060      2.00000
      7       5.1938      2.00000
      8       8.3716      2.00000
      9      12.0174      0.00000
     10      13.8964      0.00000
     11      15.3343      0.00000
     12      20.6183      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9012      2.00000
      2      -6.4008      2.00000
      3      -1.5393      2.00000
      4       0.5183      2.00000
      5       1.8970      2.00000
      6       4.6886      2.00000
      7       5.3545      2.00000
      8       8.1883      2.00000
      9      11.1975      0.00000
     10      14.3006      0.00000
     11      19.6306      0.00000
     12      19.6657      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.4236      2.00000
      2      -4.9717      2.00000
      3      -1.9553      2.00000
      4       0.0450      2.00000
      5       1.3717      2.00000
      6       4.4300      2.00000
      7       5.7741      2.00000
      8       7.9444      2.00000
      9      12.2228      0.00000
     10      13.5578      0.00000
     11      19.2062      0.00000
     12      19.8875      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3535      2.00000
      2      -3.7936      2.00000
      3      -3.0033      2.00000
      4      -0.7314      2.00000
      5       1.2676      2.00000
      6       3.1021      2.00000
      7       7.4501      2.00000
      8       7.8667      2.00000
      9      12.7666      0.00000
     10      13.9892      0.00000
     11      16.4139      0.00000
     12      21.2142      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1134      2.00000
      2      -4.4881      2.00000
      3      -2.7863      2.00000
      4      -1.2375      2.00000
      5       0.5675      2.00000
      6       1.6289      2.00000
      7       4.3497      2.00000
      8       7.0628      2.00000
      9      13.6792      0.00000
     10      17.0583      0.00000
     11      18.5362      0.00000
     12      20.0519      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9264      2.00000
      2      -5.1252      2.00000
      3      -3.4984      2.00000
      4      -1.6731      2.00000
      5       2.4607      2.00000
      6       3.3374      2.00000
      7       4.9180      2.00000
      8       7.1286      2.00000
      9      10.9040      0.00058
     10      14.5690      0.00000
     11      18.6687      0.00000
     12      20.6019      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.5775      2.00000
      2      -6.8365      2.00000
      3      -1.8386      2.00000
      4       2.6913      2.00000
      5       4.2417      2.00000
      6       7.2342      2.00000
      7       8.3939      2.00000
      8       9.9616      2.00000
      9      12.9768      0.00000
     10      14.0301      0.00000
     11      17.4647      0.00000
     12      18.3402      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0035      2.00000
      2      -3.8075      2.00000
      3      -2.8210      2.00000
      4       0.0474      2.00000
      5       2.0863      2.00000
      6       2.7828      2.00000
      7       5.5085      2.00000
      8       8.7707      2.00000
      9      14.1235      0.00000
     10      15.0842      0.00000
     11      18.1478      0.00000
     12      20.2290      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.3360      2.00000
      2      -6.0872      2.00000
      3      -3.3121      2.00000
      4       0.2053      2.00000
      5       1.7613      2.00000
      6       2.8113      2.00000
      7       5.6129      2.00000
      8       6.9583      2.00000
      9      12.6928      0.00000
     10      15.3779      0.00000
     11      15.9565      0.00000
     12      21.3058      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.3153      2.00000
      2      -7.6989      2.00000
      3       0.2738      2.00000
      4       1.5711      2.00000
      5       2.7012      2.00000
      6       5.5688      2.00000
      7       7.1246      2.00000
      8      10.1811      2.00000
      9      11.2622      0.00000
     10      13.7340      0.00000
     11      17.8589      0.00000
     12      19.8607      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.464  12.569   0.000   0.001   0.001  -0.001  -0.003  -0.005
 12.569  16.690   0.000   0.001   0.002  -0.002  -0.005  -0.007
  0.000   0.000  -3.682   0.003   0.002   7.207  -0.004  -0.003
  0.001   0.001   0.003  -3.682  -0.000  -0.004   7.205   0.001
  0.001   0.002   0.002  -0.000  -3.680  -0.003   0.001   7.205
 -0.001  -0.002   7.207  -0.004  -0.003 -16.203   0.007   0.002
 -0.003  -0.005  -0.004   7.205   0.001   0.007 -16.197  -0.005
 -0.005  -0.007  -0.003   0.001   7.205   0.002  -0.005 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.928  -3.564   0.189   0.276   0.341   0.024   0.044   0.054
 -3.564   1.711  -0.118  -0.170  -0.225  -0.010  -0.024  -0.029
  0.189  -0.118   1.632  -0.087  -0.207   0.142  -0.018  -0.035
  0.276  -0.170  -0.087   1.733  -0.116  -0.018   0.149  -0.009
  0.341  -0.225  -0.207  -0.116   1.435  -0.035  -0.009   0.109
  0.024  -0.010   0.142  -0.018  -0.035   0.014  -0.002  -0.004
  0.044  -0.024  -0.018   0.149  -0.009  -0.002   0.015  -0.001
  0.054  -0.029  -0.035  -0.009   0.109  -0.004  -0.001   0.010


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


    CHARGE:  cpu time    0.0178: real time    0.0178
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0226: real time    0.0226
    STRESS:  cpu time    0.0713: real time    0.0713
    FORCOR:  cpu time    0.0265: real time    0.0265
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -302.25800  -205.71443  -170.40491    -0.00000     0.00000   -31.50304
  Hartree     2.52059    24.24157    34.24641    -0.00000    -0.00000    -7.86272
  E(xc)     -61.39011   -61.03604   -60.93008    -0.00000    -0.00000     0.03511
  Local      59.21123   -50.48969   -93.79179     0.00000    -0.00000    35.65483
  n-local   -13.52711   -12.98469   -15.12725    -0.06699    -0.01509     1.52245
  augment    -1.48848    -1.52228    -1.51721    -0.00001     0.00000     0.00017
  Kinetic   266.76588   253.75558   259.09617     1.33153     0.49835   -10.56034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.16181     3.57785     8.89915    -0.00000    -0.00000   -12.71354
  in kB     500.48200   250.02725   621.89135    -0.00000    -0.00000  -888.44857
  external pressure =      457.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.240E+02 0.750E+01 0.203E+02   -.257E+02 -.794E+01 -.215E+02   0.204E+01 0.268E+00 0.987E+00   0.385E-04 0.100E-03 0.196E-05
   -.240E+02 -.750E+01 -.203E+02   0.257E+02 0.794E+01 0.215E+02   -.204E+01 -.268E+00 -.987E+00   -.385E-04 -.100E-03 -.196E-05
   0.240E+02 -.750E+01 0.203E+02   -.257E+02 0.794E+01 -.215E+02   0.204E+01 -.268E+00 0.987E+00   0.385E-04 -.100E-03 0.196E-05
   -.240E+02 0.750E+01 -.203E+02   0.257E+02 -.794E+01 0.215E+02   -.204E+01 0.268E+00 -.987E+00   -.385E-04 0.100E-03 -.196E-05
 -----------------------------------------------------------------------------------------------
   0.105E-10 -.168E-10 0.502E-11   0.355E-14 0.533E-14 -.355E-14   0.444E-15 0.555E-16 0.000E+00   -.871E-14 0.851E-15 -.528E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.07564      1.54434      0.33576         0.383657     -0.178213     -0.215354
      1.18262      0.63503      4.33531        -0.383657      0.178213      0.215354
      1.33390      0.63503      2.91666         0.383657      0.178213     -0.215354
     -0.07564      1.54434      1.75441        -0.383657     -0.178213      0.215354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.07708812 eV

  energy  without entropy=      -32.07706905  energy(sigma->0) =      -32.07707859
 
 d Force = 0.4521655E-02[ 0.403E-02, 0.501E-02]  d Energy = 0.4544621E-02-0.230E-04
 d Force =-0.1089842E+01[-0.108E+01,-0.110E+01]  d Ewald  =-0.1090071E+01 0.229E-03


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


    POTLOK:  cpu time    0.0275: real time    0.0275


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.004545  1 .order   -0.004522   -0.005012   -0.004031
  (g-gl).g = 0.618E-01      g.g   = 0.502E-01  gl.gl    = 0.223E-01
 g(Force)  = 0.502E-01   g(Stress)= 0.000E+00 ortho     =-0.844E-03
 gamma     =   2.77150
 trial     =   0.10461
 opt step  =   0.38749  (harmonic =   0.53476) maximal distance =0.02361413
 next E    =   -32.082993   (d E  =  -0.01045)


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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4345: real time    1.4348


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


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1501: real time    0.1501
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1975: real time    0.1975

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.7704810E-02  (-0.4049935E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3864962 magnetization 

 Broyden mixing:
  rms(total) = 0.34672E-01    rms(broyden)= 0.34658E-01
  rms(prec ) = 0.69516E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -675.53471420
  -Hartree energ DENC   =       -62.24761400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.70631911
  PAW double counting   =      1649.69814442    -1652.44952946
  entropy T*S    EENTRO =        -0.00446490
  eigenvalues    EBANDS =         5.81809909
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.08479297 eV

  energy without entropy =      -32.08032808  energy(sigma->0) =      -32.08256053


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




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


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1827: real time    0.1827
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2295: real time    0.2295

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1370723E-02  (-0.3302867E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3876508 magnetization 

 Broyden mixing:
  rms(total) = 0.22650E-01    rms(broyden)= 0.22649E-01
  rms(prec ) = 0.42521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1439
  2.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -675.53471420
  -Hartree energ DENC   =       -62.46848602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.72246610
  PAW double counting   =      1664.88950123    -1667.64730325
  entropy T*S    EENTRO =        -0.00426886
  eigenvalues    EBANDS =         6.02767433
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.08616370 eV

  energy without entropy =      -32.08189484  energy(sigma->0) =      -32.08402927


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




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


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1687: real time    0.1687
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2152: real time    0.2152

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.7446134E-03  (-0.2814942E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3871357 magnetization 

 Broyden mixing:
  rms(total) = 0.42227E-02    rms(broyden)= 0.42223E-02
  rms(prec ) = 0.79228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6028
  0.9954  2.2101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -675.53471420
  -Hartree energ DENC   =       -62.78359687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.74548870
  PAW double counting   =      1688.74667154    -1691.51734701
  entropy T*S    EENTRO =        -0.00405097
  eigenvalues    EBANDS =         6.33316275
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.08541908 eV

  energy without entropy =      -32.08136812  energy(sigma->0) =      -32.08339360


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




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


    POTLOK:  cpu time    0.0307: real time    0.0308
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1910: real time    0.1910
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2441: real time    0.2443

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1693020E-04  (-0.2468107E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3871510 magnetization 

 Broyden mixing:
  rms(total) = 0.28275E-02    rms(broyden)= 0.28275E-02
  rms(prec ) = 0.37779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9021
  1.1129  2.7996  1.7938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -675.53471420
  -Hartree energ DENC   =       -62.73765974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.74216283
  PAW double counting   =      1688.42307323    -1691.19207701
  entropy T*S    EENTRO =        -0.00408736
  eigenvalues    EBANDS =         6.28893313
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.08540215 eV

  energy without entropy =      -32.08131479  energy(sigma->0) =      -32.08335847


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




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


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1756: real time    0.1756
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2232: real time    0.2232

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5870958E-05  (-0.8308590E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3871580 magnetization 

 Broyden mixing:
  rms(total) = 0.40950E-03    rms(broyden)= 0.40949E-03
  rms(prec ) = 0.58092E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5998
  2.5352  1.8666  1.0881  0.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -675.53471420
  -Hartree energ DENC   =       -62.72782674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.74152789
  PAW double counting   =      1692.77591341    -1695.54459260
  entropy T*S    EENTRO =        -0.00410343
  eigenvalues    EBANDS =         6.27942069
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.08540802 eV

  energy without entropy =      -32.08130459  energy(sigma->0) =      -32.08335631


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1296: real time    0.1296
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1577: real time    0.1577

 eigenvalue-minimisations  :   296
 total energy-change (2. order) : 0.2333012E-06  (-0.3984492E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.3871580 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -675.53471420
  -Hartree energ DENC   =       -62.72532376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.74134478
  PAW double counting   =      1692.34069109    -1695.10925800
  entropy T*S    EENTRO =        -0.00410493
  eigenvalues    EBANDS =         6.27699027
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.08540779 eV

  energy without entropy =      -32.08130287  energy(sigma->0) =      -32.08335533


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8057       2 -45.8057       3 -45.8057       4 -45.8057
 
 
 
 E-fermi :  10.5388     XC(G=0): -13.1821     alpha+bet :-17.4857

 Fermi energy:        10.5387504136

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8969      2.00000
      2      -6.2543      2.00000
      3      -1.5510      2.00000
      4       0.7894      2.00000
      5       3.1626      2.00000
      6       5.6450      2.00000
      7       7.1901      2.00000
      8      10.3924      1.96152
      9      11.4492      0.00000
     10      14.1628      0.00000
     11      17.8511      0.00000
     12      20.2022      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.2578      2.00000
      2      -4.6355      2.00000
      3      -3.0931      2.00000
      4      -0.2397      2.00000
      5       1.2127      2.00000
      6       1.5632      2.00000
      7       6.0432      2.00000
      8       7.2756      2.00000
      9      12.6928      0.00000
     10      14.7734      0.00000
     11      16.1095      0.00000
     12      20.9620      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.5474      2.00000
      2      -8.0583      2.00000
      3      -0.8721      2.00000
      4       1.2856      2.00000
      5       2.4621      2.00000
      6       3.7019      2.00000
      7       5.4889      2.00000
      8       7.3871      2.00000
      9      13.3566      0.00000
     10      13.7559      0.00000
     11      17.2962      0.00000
     12      20.2378      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0901      2.00000
      2      -8.4478      2.00000
      3       0.2690      2.00000
      4       2.6210      2.00000
      5       3.6761      2.00000
      6       5.6662      2.00000
      7       8.8216      2.00000
      8      10.2811      1.99973
      9      12.7590      0.00000
     10      13.6868      0.00000
     11      17.0190      0.00000
     12      18.4507      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5158      2.00000
      2      -4.9461      2.00000
      3      -2.8415      2.00000
      4      -1.0152      2.00000
      5       0.9311      2.00000
      6       3.7860      2.00000
      7       4.2286      2.00000
      8       6.5766      2.00000
      9      12.2287      0.00000
     10      12.7334      0.00000
     11      19.1095      0.00000
     12      20.7391      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0416      2.00000
      2      -5.3939      2.00000
      3      -2.6124      2.00000
      4      -0.8913      2.00000
      5       0.9122      2.00000
      6       2.5739      2.00000
      7       4.5358      2.00000
      8       4.9653      2.00000
      9      13.3348      0.00000
     10      15.0551      0.00000
     11      19.1347      0.00000
     12      21.3306      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.0420      2.00000
      2      -7.4283      2.00000
      3      -2.6083      2.00000
      4       1.1967      2.00000
      5       2.7278      2.00000
      6       3.6266      2.00000
      7       5.0122      2.00000
      8       8.5595      2.00000
      9      11.7766      0.00000
     10      13.8560      0.00000
     11      15.3134      0.00000
     12      20.8969      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9602      2.00000
      2      -6.4790      2.00000
      3      -1.6496      2.00000
      4       0.3795      2.00000
      5       1.7402      2.00000
      6       4.5051      2.00000
      7       5.4101      2.00000
      8       8.4162      2.00000
      9      10.9401      0.00000
     10      14.1449      0.00000
     11      19.6373      0.00000
     12      19.9463      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.4802      2.00000
      2      -5.0595      2.00000
      3      -2.0776      2.00000
      4      -0.0736      2.00000
      5       1.2289      2.00000
      6       4.4458      2.00000
      7       5.5661      2.00000
      8       8.1712      2.00000
      9      11.9382      0.00000
     10      13.4779      0.00000
     11      19.4802      0.00000
     12      20.1549      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.4176      2.00000
      2      -3.8988      2.00000
      3      -3.1139      2.00000
      4      -0.8382      2.00000
      5       1.3140      2.00000
      6       2.9528      2.00000
      7       7.4329      2.00000
      8       7.7717      2.00000
      9      12.4996      0.00000
     10      13.9991      0.00000
     11      16.4523      0.00000
     12      21.4829      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2090      2.00000
      2      -4.5881      2.00000
      3      -2.8552      2.00000
      4      -1.3700      2.00000
      5       0.6101      2.00000
      6       1.5269      2.00000
      7       4.4028      2.00000
      8       6.8502      2.00000
      9      13.5603      0.00000
     10      16.9273      0.00000
     11      18.5456      0.00000
     12      20.1606      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9958      2.00000
      2      -5.2294      2.00000
      3      -3.5745      2.00000
      4      -1.7880      2.00000
      5       2.3468      2.00000
      6       3.1968      2.00000
      7       4.9190      2.00000
      8       7.3368      2.00000
      9      10.6160      0.27443
     10      14.3494      0.00000
     11      18.7370      0.00000
     12      20.8305      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.6241      2.00000
      2      -6.9058      2.00000
      3      -1.9637      2.00000
      4       2.5233      2.00000
      5       4.0403      2.00000
      6       7.1233      2.00000
      7       8.1552      2.00000
      8       9.9328      2.00000
      9      13.1381      0.00000
     10      14.2308      0.00000
     11      17.5293      0.00000
     12      18.3806      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0617      2.00000
      2      -3.8903      2.00000
      3      -2.9730      2.00000
      4      -0.0421      2.00000
      5       2.0085      2.00000
      6       2.7434      2.00000
      7       5.5857      2.00000
      8       8.4770      2.00000
      9      14.0358      0.00000
     10      15.0653      0.00000
     11      18.1951      0.00000
     12      20.3196      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.4286      2.00000
      2      -6.1736      2.00000
      3      -3.3500      2.00000
      4       0.0734      2.00000
      5       1.7363      2.00000
      6       2.6706      2.00000
      7       5.5572      2.00000
      8       6.9462      2.00000
      9      12.5141      0.00000
     10      15.3187      0.00000
     11      15.9267      0.00000
     12      21.5651      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.3674      2.00000
      2      -7.7663      2.00000
      3       0.1419      2.00000
      4       1.4003      2.00000
      5       2.5612      2.00000
      6       5.3480      2.00000
      7       7.1075      2.00000
      8      10.4549      1.76431
      9      11.0702      0.00000
     10      13.7164      0.00000
     11      17.9007      0.00000
     12      20.0610      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.466  12.572   0.000   0.001   0.001  -0.001  -0.004  -0.005
 12.572  16.694   0.000   0.001   0.002  -0.002  -0.005  -0.007
  0.000   0.000  -3.683   0.003   0.003   7.207  -0.004  -0.003
  0.001   0.001   0.003  -3.682   0.000  -0.004   7.205   0.001
  0.001   0.002   0.003   0.000  -3.680  -0.003   0.001   7.204
 -0.001  -0.002   7.207  -0.004  -0.003 -16.199   0.007   0.004
 -0.004  -0.005  -0.004   7.205   0.001   0.007 -16.194  -0.003
 -0.005  -0.007  -0.003   0.001   7.204   0.004  -0.003 -16.196
 total augmentation occupancy for first ion, spin component:           1
  8.097  -3.655   0.166   0.290   0.316   0.020   0.046   0.049
 -3.655   1.753  -0.106  -0.178  -0.210  -0.009  -0.024  -0.026
  0.166  -0.106   1.642  -0.087  -0.217   0.144  -0.018  -0.038
  0.290  -0.178  -0.087   1.765  -0.123  -0.018   0.153  -0.011
  0.316  -0.210  -0.217  -0.123   1.443  -0.038  -0.011   0.109
  0.020  -0.009   0.144  -0.018  -0.038   0.015  -0.002  -0.005
  0.046  -0.024  -0.018   0.153  -0.011  -0.002   0.016  -0.001
  0.049  -0.026  -0.038  -0.011   0.109  -0.005  -0.001   0.010


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


    CHARGE:  cpu time    0.0179: real time    0.0179
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0222
    STRESS:  cpu time    0.0704: real time    0.0704
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -306.63732  -203.27807  -165.61930    -0.00000     0.00000   -37.81063
  Hartree     1.99887    25.38946    35.33705    -0.00000    -0.00000    -9.24033
  E(xc)     -61.53570   -61.14903   -61.05777    -0.00000     0.00000     0.00720
  Local      63.54153   -53.84452   -98.57007    -0.00000    -0.00000    42.66792
  n-local   -13.81152   -13.13820   -15.44372    -0.09229    -0.01086     1.38472
  augment    -1.51407    -1.55421    -1.55558     0.00000     0.00001     0.00597
  Kinetic   268.66171   253.58535   260.19746     1.47318     0.51007    -8.42432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03131     3.33859    10.61590    -0.00000    -0.00000   -11.40947
  in kB     561.24455   233.30748   741.86083    -0.00000    -0.00000  -797.31734
  external pressure =      512.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+02 0.618E+01 0.210E+02   -.236E+02 -.658E+01 -.223E+02   0.201E+01 0.385E+00 0.964E+00   -.153E-04 0.382E-03 -.904E-04
   -.220E+02 -.618E+01 -.210E+02   0.236E+02 0.658E+01 0.223E+02   -.201E+01 -.385E+00 -.964E+00   0.153E-04 -.382E-03 0.904E-04
   0.220E+02 -.618E+01 0.210E+02   -.236E+02 0.658E+01 -.223E+02   0.201E+01 -.385E+00 0.964E+00   -.153E-04 -.382E-03 -.903E-04
   -.220E+02 0.618E+01 -.210E+02   0.236E+02 -.658E+01 0.223E+02   -.201E+01 0.385E+00 -.964E+00   0.153E-04 0.382E-03 0.903E-04
 -----------------------------------------------------------------------------------------------
   0.110E-10 -.176E-10 0.565E-11   0.000E+00 0.444E-14 0.000E+00   0.000E+00 0.000E+00 0.111E-15   -.186E-14 0.288E-14 -.373E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.09288      1.55453      0.34539         0.377694     -0.016503     -0.319784
      1.16538      0.62484      4.32569        -0.377694      0.016503      0.319784
      1.35114      0.62484      2.92629         0.377694      0.016503     -0.319784
     -0.09288      1.55453      1.74479        -0.377694     -0.016503      0.319784
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.08540779 eV

  energy  without entropy=      -32.08130287  energy(sigma->0) =      -32.08335533
 
 d Force = 0.1198026E-01[ 0.131E-01, 0.109E-01]  d Energy = 0.8319672E-02 0.366E-02
 d Force =-0.2838378E+01[-0.275E+01,-0.292E+01]  d Ewald  =-0.2842700E+01 0.432E-02


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


    POTLOK:  cpu time    0.0271: real time    0.0271


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4530: real time    1.4532


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


    POTLOK:  cpu time    0.0271: real time    0.0271
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1484: real time    0.1485
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1967: real time    0.1967

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1284749E+00  (-0.1591629E+01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3944206 magnetization 

 Broyden mixing:
  rms(total) = 0.76785E-01    rms(broyden)= 0.76759E-01
  rms(prec ) = 0.16078E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -670.47767564
  -Hartree energ DENC   =       -64.88647456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.86906213
  PAW double counting   =      1692.18834324    -1694.95690387
  entropy T*S    EENTRO =        -0.00507746
  eigenvalues    EBANDS =         3.12587625
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21388293 eV

  energy without entropy =      -32.20880548  energy(sigma->0) =      -32.21134421


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1847: real time    0.1847
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2324: real time    0.2324

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2242508E-02  (-0.1258963E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3976604 magnetization 

 Broyden mixing:
  rms(total) = 0.48323E-01    rms(broyden)= 0.48321E-01
  rms(prec ) = 0.97053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0829
  2.0829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -670.47767564
  -Hartree energ DENC   =       -65.31396904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.89912512
  PAW double counting   =      1722.24992080    -1725.02781165
  entropy T*S    EENTRO =        -0.00530098
  eigenvalues    EBANDS =         3.53061899
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21612544 eV

  energy without entropy =      -32.21082446  energy(sigma->0) =      -32.21347495


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




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


    POTLOK:  cpu time    0.0268: real time    0.0268
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1836: real time    0.1836
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2330: real time    0.2330

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.3964367E-02  (-0.1443676E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3965443 magnetization 

 Broyden mixing:
  rms(total) = 0.93845E-02    rms(broyden)= 0.93839E-02
  rms(prec ) = 0.16934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5736
  0.9499  2.1973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -670.47767564
  -Hartree energ DENC   =       -66.01172298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.94949717
  PAW double counting   =      1764.56451018    -1767.36826724
  entropy T*S    EENTRO =        -0.00549304
  eigenvalues    EBANDS =         4.20802350
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21216107 eV

  energy without entropy =      -32.20666804  energy(sigma->0) =      -32.20941456


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




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


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1897: real time    0.1897
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2383: real time    0.2383

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.2234191E-04  (-0.1196800E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3965491 magnetization 

 Broyden mixing:
  rms(total) = 0.61944E-02    rms(broyden)= 0.61944E-02
  rms(prec ) = 0.93112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7981
  1.1180  2.5314  1.7449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -670.47767564
  -Hartree energ DENC   =       -65.92949053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.94354388
  PAW double counting   =      1765.09368074    -1767.89461710
  entropy T*S    EENTRO =        -0.00546604
  eigenvalues    EBANDS =         4.12891898
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21213873 eV

  energy without entropy =      -32.20667270  energy(sigma->0) =      -32.20940571


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




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


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1756: real time    0.1756
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2237: real time    0.2237

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2824239E-04  (-0.5434322E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3965804 magnetization 

 Broyden mixing:
  rms(total) = 0.62340E-03    rms(broyden)= 0.62335E-03
  rms(prec ) = 0.87087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  2.4954  1.9250  1.0210  1.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -670.47767564
  -Hartree energ DENC   =       -65.90011668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.94153938
  PAW double counting   =      1771.98243355    -1774.78206864
  entropy T*S    EENTRO =        -0.00544752
  eigenvalues    EBANDS =         4.10020162
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21216697 eV

  energy without entropy =      -32.20671945  energy(sigma->0) =      -32.20944321


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1740: real time    0.1740
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2023: real time    0.2023

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.4521055E-06  (-0.2536711E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3965804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -670.47767564
  -Hartree energ DENC   =       -65.89744657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.94135403
  PAW double counting   =      1771.79793302    -1774.59743715
  entropy T*S    EENTRO =        -0.00544655
  eigenvalues    EBANDS =         4.09758448
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21216743 eV

  energy without entropy =      -32.20672087  energy(sigma->0) =      -32.20944415


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8161       2 -45.8161       3 -45.8161       4 -45.8161
 
 
 
 E-fermi :  10.5506     XC(G=0): -13.1516     alpha+bet :-17.4857

 Fermi energy:        10.5506440403

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9717      2.00000
      2      -6.3760      2.00000
      3      -1.7717      2.00000
      4       0.5930      2.00000
      5       2.8802      2.00000
      6       5.5068      2.00000
      7       6.8176      2.00000
      8      10.7355      0.00896
      9      11.2132      0.00000
     10      14.3245      0.00000
     11      17.9737      0.00000
     12      20.8078      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.3708      2.00000
      2      -4.8218      2.00000
      3      -3.1952      2.00000
      4      -0.4516      2.00000
      5       1.2066      2.00000
      6       1.4739      2.00000
      7       5.5193      2.00000
      8       7.6175      2.00000
      9      12.2240      0.00000
     10      14.7379      0.00000
     11      16.1156      0.00000
     12      21.3607      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.6540      2.00000
      2      -8.1673      2.00000
      3      -0.9823      2.00000
      4       1.1212      2.00000
      5       2.1760      2.00000
      6       3.4154      2.00000
      7       5.4072      2.00000
      8       7.4197      2.00000
      9      13.2676      0.00000
     10      13.6930      0.00000
     11      17.2045      0.00000
     12      20.6270      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.1651      2.00000
      2      -8.5466      2.00000
      3       0.0302      2.00000
      4       2.3478      2.00000
      5       3.4013      2.00000
      6       5.2862      2.00000
      7       8.5527      2.00000
      8      10.0447      2.00000
      9      13.1584      0.00000
     10      14.3481      0.00000
     11      17.0553      0.00000
     12      18.4711      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6068      2.00000
      2      -5.1393      2.00000
      3      -2.9532      2.00000
      4      -1.1680      2.00000
      5       0.6936      2.00000
      6       3.2738      2.00000
      7       4.4111      2.00000
      8       6.9548      2.00000
      9      11.6583      0.00000
     10      12.6094      0.00000
     11      19.6731      0.00000
     12      20.8928      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1693      2.00000
      2      -5.5849      2.00000
      3      -2.6772      2.00000
      4      -0.9969      2.00000
      5       0.7073      2.00000
      6       2.6153      2.00000
      7       4.0258      2.00000
      8       5.1440      2.00000
      9      13.1595      0.00000
     10      14.9154      0.00000
     11      19.0844      0.00000
     12      21.6448      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.1623      2.00000
      2      -7.5431      2.00000
      3      -2.6900      2.00000
      4       0.9682      2.00000
      5       2.5215      2.00000
      6       3.4975      2.00000
      7       4.6882      2.00000
      8       8.9558      2.00000
      9      11.2806      0.00000
     10      13.8413      0.00000
     11      15.2605      0.00000
     12      21.4482      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0502      2.00000
      2      -6.5980      2.00000
      3      -1.8210      2.00000
      4       0.1605      2.00000
      5       1.4734      2.00000
      6       4.1454      2.00000
      7       5.4711      2.00000
      8       8.8828      2.00000
      9      10.4983      1.54114
     10      13.9322      0.00000
     11      19.6675      0.00000
     12      20.4717      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5643      2.00000
      2      -5.2044      2.00000
      3      -2.2617      2.00000
      4      -0.2615      2.00000
      5       0.9968      2.00000
      6       4.3176      2.00000
      7       5.3209      2.00000
      8       8.5953      2.00000
      9      11.4237      0.00000
     10      13.4185      0.00000
     11      19.8364      0.00000
     12      20.6748      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5132      2.00000
      2      -4.0947      2.00000
      3      -3.2596      2.00000
      4      -1.0103      2.00000
      5       1.3676      2.00000
      6       2.7170      2.00000
      7       6.9524      2.00000
      8       8.0747      2.00000
      9      12.0290      0.00000
     10      14.0304      0.00000
     11      16.5269      0.00000
     12      21.9856      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3524      2.00000
      2      -4.7280      2.00000
      3      -2.9769      2.00000
      4      -1.5882      2.00000
      5       0.6499      2.00000
      6       1.3417      2.00000
      7       4.5095      2.00000
      8       6.4796      2.00000
      9      13.3354      0.00000
     10      16.7449      0.00000
     11      18.5790      0.00000
     12      20.3685      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0990      2.00000
      2      -5.3832      2.00000
      3      -3.6904      2.00000
      4      -1.9793      2.00000
      5       2.0905      2.00000
      6       2.9353      2.00000
      7       4.9369      2.00000
      8       7.7780      2.00000
      9      10.1158      2.00000
     10      13.9930      0.00000
     11      18.8941      0.00000
     12      21.1719      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.6943      2.00000
      2      -7.0200      2.00000
      3      -2.1677      2.00000
      4       2.2642      2.00000
      5       3.7337      2.00000
      6       6.7883      2.00000
      7       7.8281      2.00000
      8       9.7952      2.00000
      9      13.5489      0.00000
     10      14.6972      0.00000
     11      17.7010      0.00000
     12      18.4297      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.1490      2.00000
      2      -4.0442      2.00000
      3      -3.1947      2.00000
      4      -0.1856      2.00000
      5       1.8602      2.00000
      6       2.6873      2.00000
      7       5.6935      2.00000
      8       7.9670      2.00000
      9      13.8982      0.00000
     10      15.0707      0.00000
     11      18.3140      0.00000
     12      20.4864      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.5696      2.00000
      2      -6.2995      2.00000
      3      -3.4205      2.00000
      4      -0.1594      2.00000
      5       1.6860      2.00000
      6       2.4484      2.00000
      7       5.3595      2.00000
      8       7.0232      2.00000
      9      12.1872      0.00000
     10      15.2371      0.00000
     11      15.8998      0.00000
     12      21.6321      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.4472      2.00000
      2      -7.8713      2.00000
      3      -0.0748      2.00000
      4       1.1155      2.00000
      5       2.3622      2.00000
      6       4.9484      2.00000
      7       7.0086      2.00000
      8      10.6041      0.44990
      9      11.0975      0.00000
     10      13.8158      0.00000
     11      17.9453      0.00000
     12      20.4694      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.469  12.576   0.000   0.001   0.001  -0.002  -0.003  -0.004
 12.576  16.699   0.001   0.001   0.002  -0.002  -0.004  -0.005
  0.000   0.001  -3.682   0.002   0.003   7.204  -0.004  -0.005
  0.001   0.001   0.002  -3.682   0.001  -0.004   7.203  -0.000
  0.001   0.002   0.003   0.001  -3.679  -0.005  -0.000   7.199
 -0.002  -0.002   7.204  -0.004  -0.005 -16.191   0.007   0.006
 -0.003  -0.004  -0.004   7.203  -0.000   0.007 -16.186  -0.002
 -0.004  -0.005  -0.005  -0.000   7.199   0.006  -0.002 -16.183
 total augmentation occupancy for first ion, spin component:           1
  8.404  -3.819   0.109   0.310   0.242   0.012   0.049   0.038
 -3.819   1.831  -0.076  -0.187  -0.168  -0.005  -0.026  -0.020
  0.109  -0.076   1.657  -0.083  -0.230   0.147  -0.018  -0.042
  0.310  -0.187  -0.083   1.820  -0.141  -0.018   0.161  -0.015
  0.242  -0.168  -0.230  -0.141   1.466  -0.042  -0.015   0.111
  0.012  -0.005   0.147  -0.018  -0.042   0.015  -0.002  -0.005
  0.049  -0.026  -0.018   0.161  -0.015  -0.002   0.017  -0.002
  0.038  -0.020  -0.042  -0.015   0.111  -0.005  -0.002   0.010


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


    CHARGE:  cpu time    0.0177: real time    0.0177
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0694: real time    0.0694
    FORCOR:  cpu time    0.0264: real time    0.0264
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -313.87850  -199.76752  -156.83179    -0.00000     0.00000   -49.92684
  Hartree     1.33758    27.29047    37.27057    -0.00000     0.00000   -12.04047
  E(xc)     -61.80077   -61.36213   -61.29705     0.00000     0.00000    -0.05403
  Local      70.04048   -58.78473  -107.01572    -0.00000    -0.00000    56.61391
  n-local   -14.44383   -13.35381   -15.94966    -0.47622    -0.15748     1.15981
  augment    -1.55679    -1.61340    -1.62969     0.00001     0.00000     0.01654
  Kinetic   272.81886   251.80558   262.82764     2.93516     0.79940    -3.73796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84484     1.54228    14.70212    -0.00000    -0.00000    -7.96903
  in kB     687.97776   107.77760  1027.41463    -0.00000    -0.00000  -556.89235
  external pressure =      607.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.170E+02 0.274E+01 0.222E+02   -.180E+02 -.320E+01 -.234E+02   0.216E+01 0.649E+00 0.924E+00   -.474E-03 0.694E-03 -.553E-03
   -.170E+02 -.274E+01 -.222E+02   0.180E+02 0.320E+01 0.234E+02   -.216E+01 -.649E+00 -.924E+00   0.474E-03 -.694E-03 0.553E-03
   0.170E+02 -.274E+01 0.222E+02   -.180E+02 0.320E+01 -.234E+02   0.216E+01 -.649E+00 0.924E+00   -.474E-03 -.694E-03 -.553E-03
   -.170E+02 0.274E+01 -.222E+02   0.180E+02 -.320E+01 0.234E+02   -.216E+01 0.649E+00 -.924E+00   0.474E-03 0.694E-03 0.553E-03
 -----------------------------------------------------------------------------------------------
   0.111E-10 -.186E-10 0.493E-11   0.355E-14 0.355E-14 0.000E+00   0.000E+00 0.111E-15 0.111E-15   -.486E-14 -.248E-14 -.190E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12735      1.57491      0.36464         1.091092      0.194094     -0.266371
      1.13091      0.60446      4.30644        -1.091092     -0.194094      0.266371
      1.38561      0.60446      2.94554         1.091092     -0.194094     -0.266371
     -0.12735      1.57491      1.72554        -1.091092      0.194094      0.266371
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.21216743 eV

  energy  without entropy=      -32.20672087  energy(sigma->0) =      -32.20944415
 
 d Force = 0.8594974E-01[ 0.146E+00, 0.261E-01]  d Energy = 0.1267596E+00-0.408E-01
 d Force =-0.5027146E+01[-0.455E+01,-0.551E+01]  d Ewald  =-0.5057039E+01 0.299E-01


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


    POTLOK:  cpu time    0.0271: real time    0.0271


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.5108: real time    1.5108


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


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1466: real time    0.1466
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1923: real time    0.1924

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1520487E-01  (-0.6126249E+01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4004105 magnetization 

 Broyden mixing:
  rms(total) = 0.13487E+00    rms(broyden)= 0.13481E+00
  rms(prec ) = 0.24180E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -68.53830588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09844827
  PAW double counting   =      1771.53456294    -1774.33408482
  entropy T*S    EENTRO =        -0.00733880
  eigenvalues    EBANDS =         0.10082638
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.22737185 eV

  energy without entropy =      -32.22003304  energy(sigma->0) =      -32.22370245


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1775: real time    0.1775
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2240: real time    0.2240

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.4022113E-01  (-0.6127832E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4105605 magnetization 

 Broyden mixing:
  rms(total) = 0.87492E-01    rms(broyden)= 0.87485E-01
  rms(prec ) = 0.15980E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3986
  1.3986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -68.86159447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12120691
  PAW double counting   =      1822.59673757    -1825.39581673
  entropy T*S    EENTRO =        -0.00785637
  eigenvalues    EBANDS =         0.36121004
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.26759298 eV

  energy without entropy =      -32.25973661  energy(sigma->0) =      -32.26366480


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




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


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1673: real time    0.1673
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2137: real time    0.2137

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1179661E-01  (-0.2160785E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4093286 magnetization 

 Broyden mixing:
  rms(total) = 0.20589E-01    rms(broyden)= 0.20589E-01
  rms(prec ) = 0.31839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5671
  0.9559  2.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -69.76890810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.18910586
  PAW double counting   =      1856.17981738    -1859.01514726
  entropy T*S    EENTRO =        -0.00805176
  eigenvalues    EBANDS =         1.24886745
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.25579637 eV

  energy without entropy =      -32.24774461  energy(sigma->0) =      -32.25177049


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




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


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1786: real time    0.1786
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2249: real time    0.2249

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2048493E-03  (-0.2837200E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4089125 magnetization 

 Broyden mixing:
  rms(total) = 0.75264E-02    rms(broyden)= 0.75263E-02
  rms(prec ) = 0.10987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8716
  0.9992  2.3078  2.3078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -69.95768755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.20326734
  PAW double counting   =      1868.88932637    -1871.73187673
  entropy T*S    EENTRO =        -0.00809988
  eigenvalues    EBANDS =         1.43054917
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.25600122 eV

  energy without entropy =      -32.24790134  energy(sigma->0) =      -32.25195128


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




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


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1667: real time    0.1667
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2132: real time    0.2132

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7069883E-04  (-0.1895195E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4089708 magnetization 

 Broyden mixing:
  rms(total) = 0.18830E-02    rms(broyden)= 0.18830E-02
  rms(prec ) = 0.38077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6043
  2.4322  1.9631  1.0109  1.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -69.89708777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.19859000
  PAW double counting   =      1876.63436442    -1879.47389383
  entropy T*S    EENTRO =        -0.00810524
  eigenvalues    EBANDS =         1.37154042
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.25607192 eV

  energy without entropy =      -32.24796668  energy(sigma->0) =      -32.25201930


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1746: real time    0.1746
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2210: real time    0.2210

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.7253056E-05  (-0.1923799E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4089324 magnetization 

 Broyden mixing:
  rms(total) = 0.54832E-03    rms(broyden)= 0.54831E-03
  rms(prec ) = 0.73198E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  2.5140  2.3158  0.9670  1.1321  1.6641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -69.92500911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.20071614
  PAW double counting   =      1876.71930573    -1879.55987975
  entropy T*S    EENTRO =        -0.00811071
  eigenvalues    EBANDS =         1.39839297
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.25606466 eV

  energy without entropy =      -32.24795396  energy(sigma->0) =      -32.25200931


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1296: real time    0.1296
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1580: real time    0.1580

 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.4499158E-06  (-0.8425862E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4089324 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -664.01044690
  -Hartree energ DENC   =       -69.92496585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.20071951
  PAW double counting   =      1876.18349405    -1879.02394436
  entropy T*S    EENTRO =        -0.00811171
  eigenvalues    EBANDS =         1.39822317
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.25606511 eV

  energy without entropy =      -32.24795341  energy(sigma->0) =      -32.25200926


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8352       2 -45.8352       3 -45.8352       4 -45.8352
 
 
 
 E-fermi :  10.3097     XC(G=0): -13.1102     alpha+bet :-17.4857

 Fermi energy:        10.3097037830

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0644      2.00000
      2      -6.5460      2.00000
      3      -2.0741      2.00000
      4       0.4632      2.00000
      5       2.6148      2.00000
      6       5.0220      2.00000
      7       6.5884      2.00000
      8      10.3358      0.71261
      9      11.8038      0.00000
     10      14.6063      0.00000
     11      18.1118      0.00000
     12      20.9738      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.5107      2.00000
      2      -5.0817      2.00000
      3      -3.2644      2.00000
      4      -0.7371      2.00000
      5       1.0964      2.00000
      6       1.5232      2.00000
      7       4.7911      2.00000
      8       8.1663      2.00000
      9      11.5420      0.00000
     10      14.6562      0.00000
     11      16.1788      0.00000
     12      21.8362      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7924      2.00000
      2      -8.3045      2.00000
      3      -1.0716      2.00000
      4       0.9995      2.00000
      5       1.6972      2.00000
      6       3.0614      2.00000
      7       5.2755      2.00000
      8       7.5049      2.00000
      9      12.8413      0.00000
     10      13.9078      0.00000
     11      17.0717      0.00000
     12      20.5894      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2605      2.00000
      2      -8.6765      2.00000
      3      -0.3261      2.00000
      4       2.1329      2.00000
      5       3.1999      2.00000
      6       4.7593      2.00000
      7       8.0008      2.00000
      8       9.9624      2.00000
      9      13.4177      0.00000
     10      15.3523      0.00000
     11      17.2502      0.00000
     12      18.4921      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.7167      2.00000
      2      -5.4015      2.00000
      3      -3.0366      2.00000
      4      -1.2958      2.00000
      5       0.4405      2.00000
      6       2.4295      2.00000
      7       4.6257      2.00000
      8       7.6373      2.00000
      9      10.6573      0.00000
     10      12.8350      0.00000
     11      19.9402      0.00000
     12      21.2442      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3242      2.00000
      2      -5.8401      2.00000
      3      -2.7174      2.00000
      4      -1.0754      2.00000
      5       0.4686      2.00000
      6       2.4254      2.00000
      7       3.5265      2.00000
      8       5.4143      2.00000
      9      12.8156      0.00000
     10      14.7168      0.00000
     11      19.1215      0.00000
     12      22.0666      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.3174      2.00000
      2      -7.6875      2.00000
      3      -2.7478      2.00000
      4       0.6166      2.00000
      5       2.3865      2.00000
      6       3.2822      2.00000
      7       4.2438      2.00000
      8       9.6824      2.00000
      9      10.4223      0.11134
     10      13.9343      0.00000
     11      15.1511      0.00000
     12      22.2509      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1626      2.00000
      2      -6.7537      2.00000
      3      -1.9726      2.00000
      4      -0.1144      2.00000
      5       1.1972      2.00000
      6       3.6231      2.00000
      7       5.4134      2.00000
      8       9.2700      2.00000
      9      10.2969      1.14388
     10      13.8614      0.00000
     11      19.7622      0.00000
     12      21.2409      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6676      2.00000
      2      -5.4100      2.00000
      3      -2.4591      2.00000
      4      -0.4307      2.00000
      5       0.7482      2.00000
      6       3.7624      2.00000
      7       5.2880      2.00000
      8       9.2581      2.00000
      9      10.6601      0.00000
     10      13.5533      0.00000
     11      20.2119      0.00000
     12      20.9721      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6318      2.00000
      2      -4.4054      2.00000
      3      -3.3758      2.00000
      4      -1.1885      2.00000
      5       1.3784      2.00000
      6       2.5394      2.00000
      7       6.2066      2.00000
      8       8.5881      2.00000
      9      11.4151      0.00000
     10      14.0716      0.00000
     11      16.6148      0.00000
     12      22.5863      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5315      2.00000
      2      -4.9192      2.00000
      3      -3.0687      2.00000
      4      -1.8389      2.00000
      5       0.6729      2.00000
      6       1.1007      2.00000
      7       4.6209      2.00000
      8       5.9474      2.00000
      9      13.0217      0.00000
     10      16.5968      0.00000
     11      18.7567      0.00000
     12      20.7164      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2311      2.00000
      2      -5.5892      2.00000
      3      -3.7621      2.00000
      4      -2.1913      2.00000
      5       1.6473      2.00000
      6       2.6377      2.00000
      7       4.9037      2.00000
      8       8.0941      2.00000
      9       9.9194      2.00000
     10      13.6518      0.00000
     11      19.2541      0.00000
     12      21.2466      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7819      2.00000
      2      -7.1805      2.00000
      3      -2.4464      2.00000
      4       2.0536      2.00000
      5       3.5093      2.00000
      6       6.0154      2.00000
      7       7.6684      2.00000
      8       9.6012      2.00000
      9      14.0522      0.00000
     10      15.4038      0.00000
     11      17.9239      0.00000
     12      18.5253      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2574      2.00000
      2      -4.3152      2.00000
      3      -3.4202      2.00000
      4      -0.2857      2.00000
      5       1.7510      2.00000
      6       2.5671      2.00000
      7       5.7630      2.00000
      8       7.3130      2.00000
      9      13.7303      0.00000
     10      15.0855      0.00000
     11      18.5230      0.00000
     12      20.8523      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7478      2.00000
      2      -6.4617      2.00000
      3      -3.4599      2.00000
      4      -0.4960      2.00000
      5       1.7120      2.00000
      6       2.1504      2.00000
      7       4.9415      2.00000
      8       7.1657      2.00000
      9      11.8150      0.00000
     10      15.1414      0.00000
     11      15.9847      0.00000
     12      21.9260      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5479      2.00000
      2      -8.0085      2.00000
      3      -0.3481      2.00000
      4       0.7716      2.00000
      5       2.2909      2.00000
      6       4.3723      2.00000
      7       6.6951      2.00000
      8      10.4612      0.03217
      9      11.4459      0.00000
     10      14.2989      0.00000
     11      17.9361      0.00000
     12      21.2149      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.474  12.581  -0.000   0.001  -0.000   0.001  -0.005   0.000
 12.581  16.706  -0.000   0.001  -0.000   0.001  -0.006   0.001
 -0.000  -0.000  -3.682   0.002   0.004   7.201  -0.003  -0.007
  0.001   0.001   0.002  -3.684   0.002  -0.003   7.203  -0.003
 -0.000  -0.000   0.004   0.002  -3.678  -0.007  -0.003   7.194
  0.001   0.001   7.201  -0.003  -0.007 -16.179   0.004   0.010
 -0.005  -0.006  -0.003   7.203  -0.003   0.004 -16.179   0.002
  0.000   0.001  -0.007  -0.003   7.194   0.010   0.002 -16.169
 total augmentation occupancy for first ion, spin component:           1
  8.801  -4.031  -0.044   0.332   0.024  -0.008   0.051   0.004
 -4.031   1.931   0.022  -0.187  -0.016   0.005  -0.027  -0.003
 -0.044   0.022   1.673  -0.066  -0.241   0.150  -0.015  -0.047
  0.332  -0.187  -0.066   1.897  -0.179  -0.015   0.171  -0.023
  0.024  -0.016  -0.241  -0.179   1.492  -0.047  -0.023   0.113
 -0.008   0.005   0.150  -0.015  -0.047   0.016  -0.002  -0.006
  0.051  -0.027  -0.015   0.171  -0.023  -0.002   0.018  -0.003
  0.004  -0.003  -0.047  -0.023   0.113  -0.006  -0.003   0.011


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


    CHARGE:  cpu time    0.0177: real time    0.0177
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0691: real time    0.0691
    FORCOR:  cpu time    0.0260: real time    0.0260
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -320.40829  -198.63454  -144.96797    -0.00000     0.00000   -70.97307
  Hartree     1.02232    29.42905    39.47467     0.00000     0.00000   -16.15765
  E(xc)     -62.12198   -61.65237   -61.62148    -0.00000    -0.00000    -0.15384
  Local      75.47399   -62.49950  -117.35528    -0.00000    -0.00000    78.71240
  n-local   -15.01032   -13.95407   -16.56266    -0.46606    -0.12949     0.96811
  augment    -1.61622    -1.68027    -1.73636     0.00001     0.00001     0.04626
  Kinetic   275.73774   252.68007   265.55276     2.81928     0.64712     0.86694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40505     1.01618    20.11150    -0.00000    -0.00000    -6.69084
  in kB     727.12675    71.01307  1405.43332    -0.00000    -0.00000  -467.56990
  external pressure =      734.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.272E+01 -.452E+01 0.217E+02   -.248E+01 0.500E+01 -.239E+02   0.166E+00 0.129E+00 -.182E+00   -.271E-03 -.162E-03 -.330E-03
   -.272E+01 0.452E+01 -.217E+02   0.248E+01 -.500E+01 0.239E+02   -.166E+00 -.129E+00 0.182E+00   0.271E-03 0.162E-03 0.330E-03
   0.272E+01 0.452E+01 0.217E+02   -.248E+01 -.500E+01 -.239E+02   0.166E+00 -.129E+00 -.182E+00   -.271E-03 0.162E-03 -.330E-03
   -.272E+01 -.452E+01 -.217E+02   0.248E+01 0.500E+01 0.239E+02   -.166E+00 0.129E+00 0.182E+00   0.271E-03 -.162E-03 0.330E-03
 -----------------------------------------------------------------------------------------------
   0.110E-10 -.185E-10 0.633E-11   -.133E-14 0.355E-14 0.000E+00   -.278E-16 0.000E+00 0.278E-16   -.334E-14 0.719E-15 -.311E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19631      1.61566      0.40314         0.413118      0.612878     -2.387265
      1.06195      0.56371      4.26793        -0.413118     -0.612878      2.387265
      1.45457      0.56371      2.98404         0.413118     -0.612878     -2.387265
     -0.19631      1.61566      1.68703        -0.413118      0.612878      2.387265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.25606511 eV

  energy  without entropy=      -32.24795341  energy(sigma->0) =      -32.25200926
 
 d Force = 0.6887031E-01[-0.154E+00, 0.292E+00]  d Energy = 0.4389769E-01 0.250E-01
 d Force =-0.6324121E+01[-0.356E+01,-0.909E+01]  d Ewald  =-0.6467229E+01 0.143E+00


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


    POTLOK:  cpu time    0.0270: real time    0.0270


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.6305: real time    1.6306


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


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1473: real time    0.1473
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1933: real time    0.1933

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3762142E-01  (-0.7449571E+00)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4051801 magnetization 

 Broyden mixing:
  rms(total) = 0.43219E-01    rms(broyden)= 0.43191E-01
  rms(prec ) = 0.84260E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.60456623
  -Hartree energ DENC   =       -69.22134991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.15863539
  PAW double counting   =      1876.05857767    -1878.89904621
  entropy T*S    EENTRO =        -0.00191879
  eigenvalues    EBANDS =         2.28701503
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29368609 eV

  energy without entropy =      -32.29176729  energy(sigma->0) =      -32.29272669


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1760: real time    0.1760
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2225: real time    0.2225

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2089494E-02  (-0.4887207E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4061321 magnetization 

 Broyden mixing:
  rms(total) = 0.28908E-01    rms(broyden)= 0.28906E-01
  rms(prec ) = 0.50641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7180
  1.7180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.60456623
  -Hartree energ DENC   =       -69.00947281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14245567
  PAW double counting   =      1870.18387388    -1873.01650810
  entropy T*S    EENTRO =        -0.00187096
  eigenvalues    EBANDS =         2.08134600
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29577558 eV

  energy without entropy =      -32.29390462  energy(sigma->0) =      -32.29484010


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




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


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1700: real time    0.1700
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2157: real time    0.2157

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.1003006E-02  (-0.2294659E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4063117 magnetization 

 Broyden mixing:
  rms(total) = 0.47257E-02    rms(broyden)= 0.47250E-02
  rms(prec ) = 0.61427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5769
  1.1079  2.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.60456623
  -Hartree energ DENC   =       -68.88916698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13323968
  PAW double counting   =      1855.03000959    -1857.85954263
  entropy T*S    EENTRO =        -0.00177762
  eigenvalues    EBANDS =         1.96806465
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29477258 eV

  energy without entropy =      -32.29299495  energy(sigma->0) =      -32.29388376


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




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


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1772: real time    0.1772
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2236: real time    0.2236

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.4136617E-04  (-0.2614295E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4063432 magnetization 

 Broyden mixing:
  rms(total) = 0.28893E-02    rms(broyden)= 0.28893E-02
  rms(prec ) = 0.38249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8819
  1.0049  2.3205  2.3205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.60456623
  -Hartree energ DENC   =       -68.89154631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13329340
  PAW double counting   =      1852.58414476    -1855.41373953
  entropy T*S    EENTRO =        -0.00177607
  eigenvalues    EBANDS =         1.97040907
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29481394 eV

  energy without entropy =      -32.29303787  energy(sigma->0) =      -32.29392591


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




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


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1767: real time    0.1767
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2228: real time    0.2229

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.8083604E-05  (-0.7481350E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4063371 magnetization 

 Broyden mixing:
  rms(total) = 0.34407E-03    rms(broyden)= 0.34404E-03
  rms(prec ) = 0.66290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6466
  2.5931  1.9428  0.9830  1.0676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.60456623
  -Hartree energ DENC   =       -68.89539921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13339034
  PAW double counting   =      1849.17024147    -1852.00002582
  entropy T*S    EENTRO =        -0.00177683
  eigenvalues    EBANDS =         1.97434728
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29482203 eV

  energy without entropy =      -32.29304519  energy(sigma->0) =      -32.29393361


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1356: real time    0.1357
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1641: real time    0.1642

 eigenvalue-minimisations  :   324
 total energy-change (2. order) : 0.1263425E-06  (-0.6807705E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4063371 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.60456623
  -Hartree energ DENC   =       -68.89357365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13324547
  PAW double counting   =      1848.96005144    -1851.78979179
  entropy T*S    EENTRO =        -0.00177553
  eigenvalues    EBANDS =         1.97262142
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29482190 eV

  energy without entropy =      -32.29304637  energy(sigma->0) =      -32.29393414


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8361       2 -45.8361       3 -45.8361       4 -45.8361
 
 
 
 E-fermi :  10.3104     XC(G=0): -13.1216     alpha+bet :-17.4857

 Fermi energy:        10.3104177781

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0443      2.00000
      2      -6.5021      2.00000
      3      -1.9978      2.00000
      4       0.4660      2.00000
      5       2.6598      2.00000
      6       5.1842      2.00000
      7       6.5986      2.00000
      8      10.4524      0.04467
      9      11.6430      0.00000
     10      14.5452      0.00000
     11      18.0864      0.00000
     12      20.9285      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4803      2.00000
      2      -5.0114      2.00000
      3      -3.2649      2.00000
      4      -0.6697      2.00000
      5       1.1225      2.00000
      6       1.4962      2.00000
      7       4.9816      2.00000
      8       8.0078      2.00000
      9      11.7273      0.00000
     10      14.6899      0.00000
     11      16.1495      0.00000
     12      21.7292      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7590      2.00000
      2      -8.2744      2.00000
      3      -1.0650      2.00000
      4       1.0081      2.00000
      5       1.8401      2.00000
      6       3.1345      2.00000
      7       5.3176      2.00000
      8       7.4657      2.00000
      9      12.9997      0.00000
     10      13.8148      0.00000
     11      17.1101      0.00000
     12      20.6192      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2389      2.00000
      2      -8.6458      2.00000
      3      -0.2268      2.00000
      4       2.1556      2.00000
      5       3.2090      2.00000
      6       4.8927      2.00000
      7       8.1671      2.00000
      8       9.9267      2.00000
      9      13.4284      0.00000
     10      15.1236      0.00000
     11      17.1537      0.00000
     12      18.4851      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6956      2.00000
      2      -5.3312      2.00000
      3      -3.0314      2.00000
      4      -1.2809      2.00000
      5       0.4842      2.00000
      6       2.6722      2.00000
      7       4.5853      2.00000
      8       7.4202      2.00000
      9      10.9699      0.00000
     10      12.6972      0.00000
     11      19.9816      0.00000
     12      21.0999      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2931      2.00000
      2      -5.7713      2.00000
      3      -2.7218      2.00000
      4      -1.0727      2.00000
      5       0.5154      2.00000
      6       2.5441      2.00000
      7       3.6022      2.00000
      8       5.3347      2.00000
      9      12.9224      0.00000
     10      14.7755      0.00000
     11      19.0836      0.00000
     12      21.9776      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2800      2.00000
      2      -7.6560      2.00000
      3      -2.7463      2.00000
      4       0.7136      2.00000
      5       2.3890      2.00000
      6       3.3440      2.00000
      7       4.3534      2.00000
      8       9.4562      2.00000
      9      10.6851      0.00000
     10      13.8893      0.00000
     11      15.1861      0.00000
     12      22.0528      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1376      2.00000
      2      -6.7175      2.00000
      3      -1.9496      2.00000
      4      -0.0463      2.00000
      5       1.2440      2.00000
      6       3.7537      2.00000
      7       5.4580      2.00000
      8       9.3042      2.00000
      9      10.1904      1.91048
     10      13.8399      0.00000
     11      19.7237      0.00000
     12      21.0227      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6457      2.00000
      2      -5.3556      2.00000
      3      -2.4201      2.00000
      4      -0.4088      2.00000
      5       0.7977      2.00000
      6       3.9419      2.00000
      7       5.2674      2.00000
      8       9.0713      2.00000
      9      10.8797      0.00000
     10      13.4822      0.00000
     11      20.1149      0.00000
     12      20.9601      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6059      2.00000
      2      -4.3138      2.00000
      3      -3.3671      2.00000
      4      -1.1590      2.00000
      5       1.3889      2.00000
      6       2.5508      2.00000
      7       6.4046      2.00000
      8       8.4439      2.00000
      9      11.5762      0.00000
     10      14.0658      0.00000
     11      16.5965      0.00000
     12      22.4622      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4902      2.00000
      2      -4.8762      2.00000
      3      -3.0574      2.00000
      4      -1.7825      2.00000
      5       0.6619      2.00000
      6       1.1596      2.00000
      7       4.6016      2.00000
      8       6.0898      2.00000
      9      13.1021      0.00000
     10      16.6249      0.00000
     11      18.6746      0.00000
     12      20.6087      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2017      2.00000
      2      -5.5402      2.00000
      3      -3.7622      2.00000
      4      -2.1430      2.00000
      5       1.7700      2.00000
      6       2.6919      2.00000
      7       4.9330      2.00000
      8       8.1431      2.00000
      9       9.8015      2.00000
     10      13.7147      0.00000
     11      19.1176      0.00000
     12      21.3140      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7628      2.00000
      2      -7.1390      2.00000
      3      -2.3762      2.00000
      4       2.0765      2.00000
      5       3.5251      2.00000
      6       6.2584      2.00000
      7       7.6561      2.00000
      8       9.6314      2.00000
      9      13.9729      0.00000
     10      15.2308      0.00000
     11      17.9166      0.00000
     12      18.4868      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2337      2.00000
      2      -4.2294      2.00000
      3      -3.3834      2.00000
      4      -0.2848      2.00000
      5       1.7515      2.00000
      6       2.6115      2.00000
      7       5.7565      2.00000
      8       7.4695      2.00000
      9      13.7761      0.00000
     10      15.0941      0.00000
     11      18.4656      0.00000
     12      20.7189      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7058      2.00000
      2      -6.4259      2.00000
      3      -3.4623      2.00000
      4      -0.4076      2.00000
      5       1.6806      2.00000
      6       2.2275      2.00000
      7       5.0593      2.00000
      8       7.1422      2.00000
      9      11.8924      0.00000
     10      15.1705      0.00000
     11      15.9315      0.00000
     12      21.8318      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5253      2.00000
      2      -7.9764      2.00000
      3      -0.2785      2.00000
      4       0.8473      2.00000
      5       2.2618      2.00000
      6       4.5220      2.00000
      7       6.8070      2.00000
      8      10.4523      0.04485
      9      11.4189      0.00000
     10      14.1167      0.00000
     11      17.9480      0.00000
     12      20.9805      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.473  12.580   0.000   0.001   0.000   0.000  -0.004  -0.001
 12.580  16.705   0.000   0.001   0.000   0.000  -0.005  -0.002
  0.000   0.000  -3.682   0.002   0.004   7.203  -0.003  -0.006
  0.001   0.001   0.002  -3.684   0.002  -0.003   7.203  -0.002
  0.000   0.000   0.004   0.002  -3.678  -0.006  -0.002   7.196
  0.000   0.000   7.203  -0.003  -0.006 -16.184   0.005   0.009
 -0.004  -0.005  -0.003   7.203  -0.002   0.005 -16.182   0.001
 -0.001  -0.002  -0.006  -0.002   7.196   0.009   0.001 -16.174
 total augmentation occupancy for first ion, spin component:           1
  8.699  -3.976   0.011   0.327   0.106  -0.001   0.051   0.017
 -3.976   1.903  -0.013  -0.188  -0.072   0.001  -0.027  -0.009
  0.011  -0.013   1.670  -0.074  -0.240   0.150  -0.016  -0.046
  0.327  -0.188  -0.074   1.876  -0.166  -0.017   0.168  -0.020
  0.106  -0.072  -0.240  -0.166   1.488  -0.046  -0.020   0.112
 -0.001   0.001   0.150  -0.017  -0.046   0.016  -0.002  -0.006
  0.051  -0.027  -0.016   0.168  -0.020  -0.002   0.017  -0.002
  0.017  -0.009  -0.046  -0.020   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0181: real time    0.0181
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0713: real time    0.0713
    FORCOR:  cpu time    0.0269: real time    0.0269
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -319.52141  -198.11372  -147.96972     0.00000     0.00000   -64.30311
  Hartree     0.93816    28.96403    38.99109     0.00000    -0.00000   -14.89589
  E(xc)     -62.04411   -61.57351   -61.53185    -0.00000    -0.00000    -0.11999
  Local      74.87904   -62.19149  -114.93896    -0.00000    -0.00000    71.79936
  n-local   -14.96855   -13.80829   -16.46042    -0.54666    -0.15958     1.03789
  augment    -1.60148    -1.66764    -1.70977    -0.00000     0.00001     0.03603
  Kinetic   275.47762   252.15229   264.57393     3.64215     0.88937    -0.52160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.48709     1.08948    18.28210    -0.00000    -0.00000    -6.96731
  in kB     732.85936    76.13482  1277.59141    -0.00000    -0.00000  -486.88992
  external pressure =      695.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.808E+01 -.192E+01 0.222E+02   -.834E+01 0.208E+01 -.240E+02   0.753E+00 0.245E+00 0.182E+00   -.340E-03 0.575E-03 -.213E-03
   -.808E+01 0.192E+01 -.222E+02   0.834E+01 -.208E+01 0.240E+02   -.753E+00 -.245E+00 -.182E+00   0.340E-03 -.575E-03 0.213E-03
   0.808E+01 0.192E+01 0.222E+02   -.834E+01 -.208E+01 -.240E+02   0.753E+00 -.245E+00 0.182E+00   -.340E-03 -.575E-03 -.213E-03
   -.808E+01 -.192E+01 -.222E+02   0.834E+01 0.208E+01 0.240E+02   -.753E+00 0.245E+00 -.182E+00   0.340E-03 0.575E-03 0.213E-03
 -----------------------------------------------------------------------------------------------
   0.118E-10 -.187E-10 0.655E-11   0.178E-14 0.355E-14 -.355E-14   0.111E-15 0.278E-16 0.555E-16   0.711E-14 0.610E-14 -.380E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.17249      1.60158      0.38985         0.498604      0.406026     -1.602948
      1.08577      0.57779      4.28123        -0.498604     -0.406026      1.602948
      1.43075      0.57779      2.97075         0.498604     -0.406026     -1.602948
     -0.17249      1.60158      1.70033        -0.498604      0.406026      1.602948
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.29482190 eV

  energy  without entropy=      -32.29304637  energy(sigma->0) =      -32.29393414
 
 d Force = 0.3401662E-01[ 0.149E-01, 0.531E-01]  d Energy = 0.3875679E-01-0.474E-02
 d Force = 0.1590183E+01[ 0.195E+01, 0.123E+01]  d Ewald  = 0.1594119E+01-0.394E-02


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


    POTLOK:  cpu time    0.0280: real time    0.0280


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    1.4306: real time    1.4309


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


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1518: real time    0.1518
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1987: real time    0.1987

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1575746E-02  (-0.8649695E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4049259 magnetization 

 Broyden mixing:
  rms(total) = 0.15409E-01    rms(broyden)= 0.15400E-01
  rms(prec ) = 0.29563E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.30776134
  -Hartree energ DENC   =       -68.58599806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11486701
  PAW double counting   =      1848.99874302    -1851.82847916
  entropy T*S    EENTRO =        -0.00148545
  eigenvalues    EBANDS =         2.38474924
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29639777 eV

  energy without entropy =      -32.29491232  energy(sigma->0) =      -32.29565504


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1854: real time    0.1854
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2325: real time    0.2325

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1714757E-03  (-0.5325931E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4049450 magnetization 

 Broyden mixing:
  rms(total) = 0.10237E-01    rms(broyden)= 0.10237E-01
  rms(prec ) = 0.17952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0464
  2.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.30776134
  -Hartree energ DENC   =       -68.51539458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.10955583
  PAW double counting   =      1845.76865888    -1848.59599373
  entropy T*S    EENTRO =        -0.00147266
  eigenvalues    EBANDS =         2.31687138
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29656925 eV

  energy without entropy =      -32.29509659  energy(sigma->0) =      -32.29583292


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1727: real time    0.1727
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2202: real time    0.2202

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1370221E-03  (-0.3728822E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4050609 magnetization 

 Broyden mixing:
  rms(total) = 0.14495E-02    rms(broyden)= 0.14492E-02
  rms(prec ) = 0.25667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5788
  1.1498  2.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.30776134
  -Hartree energ DENC   =       -68.44754079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.10447493
  PAW double counting   =      1839.03995714    -1841.86491990
  entropy T*S    EENTRO =        -0.00145089
  eigenvalues    EBANDS =         2.25184167
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29643223 eV

  energy without entropy =      -32.29498133  energy(sigma->0) =      -32.29570678


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




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


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1741: real time    0.1741
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2210: real time    0.2210

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.5332026E-06  (-0.3911304E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4050578 magnetization 

 Broyden mixing:
  rms(total) = 0.98430E-03    rms(broyden)= 0.98429E-03
  rms(prec ) = 0.12286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8181
  1.0208  2.2167  2.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.30776134
  -Hartree energ DENC   =       -68.45682193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.10512904
  PAW double counting   =      1838.91974080    -1841.74500457
  entropy T*S    EENTRO =        -0.00145300
  eigenvalues    EBANDS =         2.26077127
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29643276 eV

  energy without entropy =      -32.29497976  energy(sigma->0) =      -32.29570626


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1421: real time    0.1421
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1702: real time    0.1702

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.5444433E-06  (-0.8796717E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4050578 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.30776134
  -Hartree energ DENC   =       -68.45803425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.10516645
  PAW double counting   =      1837.70832333    -1840.53362965
  entropy T*S    EENTRO =        -0.00145273
  eigenvalues    EBANDS =         2.26198792
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29643330 eV

  energy without entropy =      -32.29498057  energy(sigma->0) =      -32.29570694


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8338       2 -45.8338       3 -45.8338       4 -45.8338
 
 
 
 E-fermi :  10.3309     XC(G=0): -13.1261     alpha+bet :-17.4857

 Fermi energy:        10.3309124959

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0343      2.00000
      2      -6.4832      2.00000
      3      -1.9645      2.00000
      4       0.4773      2.00000
      5       2.6864      2.00000
      6       5.2450      2.00000
      7       6.6169      2.00000
      8      10.5041      0.01429
      9      11.5701      0.00000
     10      14.5127      0.00000
     11      18.0722      0.00000
     12      20.9127      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4652      2.00000
      2      -4.9827      2.00000
      3      -3.2585      2.00000
      4      -0.6385      2.00000
      5       1.1363      2.00000
      6       1.4880      2.00000
      7       5.0620      2.00000
      8       7.9456      2.00000
      9      11.8039      0.00000
     10      14.6998      0.00000
     11      16.1418      0.00000
     12      21.6788      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7439      2.00000
      2      -8.2595      2.00000
      3      -1.0564      2.00000
      4       1.0193      2.00000
      5       1.8949      2.00000
      6       3.1726      2.00000
      7       5.3331      2.00000
      8       7.4555      2.00000
      9      13.0522      0.00000
     10      13.7862      0.00000
     11      17.1250      0.00000
     12      20.6322      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2285      2.00000
      2      -8.6316      2.00000
      3      -0.1868      2.00000
      4       2.1758      2.00000
      5       3.2274      2.00000
      6       4.9508      2.00000
      7       8.2319      2.00000
      8       9.9301      2.00000
      9      13.4067      0.00000
     10      15.0124      0.00000
     11      17.1286      0.00000
     12      18.4830      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6838      2.00000
      2      -5.3024      2.00000
      3      -3.0236      2.00000
      4      -1.2683      2.00000
      5       0.5105      2.00000
      6       2.7676      2.00000
      7       4.5635      2.00000
      8       7.3416      2.00000
      9      11.0856      0.00000
     10      12.6638      0.00000
     11      19.9644      0.00000
     12      21.0577      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2765      2.00000
      2      -5.7434      2.00000
      3      -2.7182      2.00000
      4      -1.0654      2.00000
      5       0.5406      2.00000
      6       2.5729      2.00000
      7       3.6506      2.00000
      8       5.3048      2.00000
      9      12.9627      0.00000
     10      14.7977      0.00000
     11      19.0772      0.00000
     12      21.9329      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2631      2.00000
      2      -7.6403      2.00000
      3      -2.7410      2.00000
      4       0.7531      2.00000
      5       2.4007      2.00000
      6       3.3691      2.00000
      7       4.4022      2.00000
      8       9.3705      2.00000
      9      10.7856      0.00000
     10      13.8771      0.00000
     11      15.1991      0.00000
     12      21.9623      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1255      2.00000
      2      -6.7005      2.00000
      3      -1.9346      2.00000
      4      -0.0164      2.00000
      5       1.2724      2.00000
      6       3.8117      2.00000
      7       5.4681      2.00000
      8       9.2678      2.00000
      9      10.2036      1.92824
     10      13.8430      0.00000
     11      19.7119      0.00000
     12      20.9378      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6345      2.00000
      2      -5.3328      2.00000
      3      -2.3995      2.00000
      4      -0.3921      2.00000
      5       0.8237      2.00000
      6       4.0109      2.00000
      7       5.2650      2.00000
      8       8.9967      2.00000
      9      10.9659      0.00000
     10      13.4626      0.00000
     11      20.0751      0.00000
     12      20.9397      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5931      2.00000
      2      -4.2786      2.00000
      3      -3.3561      2.00000
      4      -1.1406      2.00000
      5       1.3894      2.00000
      6       2.5673      2.00000
      7       6.4875      2.00000
      8       8.3864      2.00000
      9      11.6439      0.00000
     10      14.0614      0.00000
     11      16.5876      0.00000
     12      22.3994      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4709      2.00000
      2      -4.8552      2.00000
      3      -3.0488      2.00000
      4      -1.7558      2.00000
      5       0.6606      2.00000
      6       1.1856      2.00000
      7       4.5906      2.00000
      8       6.1491      2.00000
      9      13.1369      0.00000
     10      16.6394      0.00000
     11      18.6522      0.00000
     12      20.5685      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1873      2.00000
      2      -5.5177      2.00000
      3      -3.7560      2.00000
      4      -2.1206      2.00000
      5       1.8207      2.00000
      6       2.7233      2.00000
      7       4.9385      2.00000
      8       8.1173      2.00000
      9       9.8102      2.00000
     10      13.7495      0.00000
     11      19.0742      0.00000
     12      21.3157      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7533      2.00000
      2      -7.1211      2.00000
      3      -2.3456      2.00000
      4       2.0967      2.00000
      5       3.5456      2.00000
      6       6.3500      2.00000
      7       7.6678      2.00000
      8       9.6524      2.00000
      9      13.9202      0.00000
     10      15.1519      0.00000
     11      17.8915      0.00000
     12      18.4751      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2219      2.00000
      2      -4.1978      2.00000
      3      -3.3606      2.00000
      4      -0.2757      2.00000
      5       1.7612      2.00000
      6       2.6262      2.00000
      7       5.7510      2.00000
      8       7.5404      2.00000
      9      13.7944      0.00000
     10      15.0926      0.00000
     11      18.4420      0.00000
     12      20.6755      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6865      2.00000
      2      -6.4082      2.00000
      3      -3.4591      2.00000
      4      -0.3702      2.00000
      5       1.6760      2.00000
      6       2.2603      2.00000
      7       5.1081      2.00000
      8       7.1266      2.00000
      9      11.9318      0.00000
     10      15.1811      0.00000
     11      15.9197      0.00000
     12      21.7955      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5143      2.00000
      2      -7.9613      2.00000
      3      -0.2489      2.00000
      4       0.8843      2.00000
      5       2.2652      2.00000
      6       4.5861      2.00000
      7       6.8460      2.00000
      8      10.4652      0.05747
      9      11.3853      0.00000
     10      14.0555      0.00000
     11      17.9508      0.00000
     12      20.8927      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.001   0.000  -0.000  -0.004  -0.002
 12.579  16.704   0.000   0.001   0.001  -0.000  -0.005  -0.002
  0.000   0.000  -3.682   0.002   0.004   7.203  -0.003  -0.006
  0.001   0.001   0.002  -3.683   0.001  -0.003   7.203  -0.001
  0.000   0.001   0.004   0.001  -3.678  -0.006  -0.001   7.196
 -0.000  -0.000   7.203  -0.003  -0.006 -16.185   0.005   0.009
 -0.004  -0.005  -0.003   7.203  -0.001   0.005 -16.183   0.000
 -0.002  -0.002  -0.006  -0.001   7.196   0.009   0.000 -16.175
 total augmentation occupancy for first ion, spin component:           1
  8.656  -3.952   0.029   0.324   0.133   0.002   0.051   0.021
 -3.952   1.892  -0.025  -0.188  -0.090  -0.000  -0.026  -0.011
  0.029  -0.025   1.669  -0.076  -0.239   0.149  -0.017  -0.045
  0.324  -0.188  -0.076   1.867  -0.162  -0.017   0.167  -0.020
  0.133  -0.090  -0.239  -0.162   1.484  -0.045  -0.020   0.112
  0.002  -0.000   0.149  -0.017  -0.045   0.016  -0.002  -0.006
  0.051  -0.026  -0.017   0.167  -0.020  -0.002   0.017  -0.002
  0.021  -0.011  -0.045  -0.020   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0173: real time    0.0173
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0218: real time    0.0218
    STRESS:  cpu time    0.0690: real time    0.0690
    FORCOR:  cpu time    0.0264: real time    0.0264
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -318.87456  -198.15691  -149.27651     0.00000     0.00000   -61.88001
  Hartree     0.96036    28.74158    38.75501    -0.00000    -0.00000   -14.43359
  E(xc)     -62.00960   -61.54191   -61.49655    -0.00000     0.00000    -0.10864
  Local      74.36663   -61.86864  -113.81690    -0.00000    -0.00000    69.28334
  n-local   -14.90631   -13.75094   -16.40388    -0.54762    -0.16027     1.05640
  augment    -1.59536    -1.66067    -1.69815    -0.00001     0.00001     0.03243
  Kinetic   275.12311   252.07661   264.29329     3.63839     0.89961    -1.02556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39209     1.16692    17.68413    -0.00000    -0.00000    -7.07563
  in kB     726.22094    81.54669  1235.80352    -0.00000    -0.00000  -494.45950
  external pressure =      681.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.981E+01 -.107E+01 0.223E+02   -.102E+02 0.110E+01 -.239E+02   0.102E+01 0.318E+00 0.325E+00   0.157E-03 0.642E-03 0.284E-03
   -.981E+01 0.107E+01 -.223E+02   0.102E+02 -.110E+01 0.239E+02   -.102E+01 -.318E+00 -.325E+00   -.157E-03 -.642E-03 -.284E-03
   0.981E+01 0.107E+01 0.223E+02   -.102E+02 -.110E+01 -.239E+02   0.102E+01 -.318E+00 0.325E+00   0.157E-03 -.642E-03 0.284E-03
   -.981E+01 -.107E+01 -.223E+02   0.102E+02 0.110E+01 0.239E+02   -.102E+01 0.318E+00 -.325E+00   -.157E-03 0.642E-03 -.284E-03
 -----------------------------------------------------------------------------------------------
   0.113E-10 -.194E-10 0.515E-11   0.178E-14 0.355E-14 0.000E+00   0.222E-15 -.555E-16 -.111E-15   -.359E-15 0.175E-14 0.442E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.16440      1.59680      0.38533         0.601183      0.343457     -1.335312
      1.09386      0.58257      4.28575        -0.601183     -0.343457      1.335312
      1.42266      0.58257      2.96623         0.601183     -0.343457     -1.335312
     -0.16440      1.59680      1.70485        -0.601183      0.343457      1.335312
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.29643330 eV

  energy  without entropy=      -32.29498057  energy(sigma->0) =      -32.29570694
 
 d Force = 0.1585137E-02[-0.190E-02, 0.507E-02]  d Energy = 0.1611403E-02-0.263E-04
 d Force = 0.7029860E+00[ 0.743E+00, 0.663E+00]  d Ewald  = 0.7031951E+00-0.209E-03


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


    POTLOK:  cpu time    0.0273: real time    0.0273


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.2264: real time    1.2265


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1502: real time    0.1502
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1968: real time    0.1969

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2511333E-03  (-0.6419306E-02)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4054205 magnetization 

 Broyden mixing:
  rms(total) = 0.42164E-02    rms(broyden)= 0.42140E-02
  rms(prec ) = 0.80357E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.10846031
  -Hartree energ DENC   =       -68.54372550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11026553
  PAW double counting   =      1837.54322916    -1840.36851735
  entropy T*S    EENTRO =        -0.00147128
  eigenvalues    EBANDS =         2.14302890
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29668389 eV

  energy without entropy =      -32.29521261  energy(sigma->0) =      -32.29594825


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1811: real time    0.1811
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2275: real time    0.2275

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1341586E-04  (-0.3913483E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4054643 magnetization 

 Broyden mixing:
  rms(total) = 0.27960E-02    rms(broyden)= 0.27958E-02
  rms(prec ) = 0.49311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1891
  2.1891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.10846031
  -Hartree energ DENC   =       -68.56197960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11162817
  PAW double counting   =      1838.55468148    -1841.38054033
  entropy T*S    EENTRO =        -0.00147541
  eigenvalues    EBANDS =         2.16048173
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29669731 eV

  energy without entropy =      -32.29522190  energy(sigma->0) =      -32.29595960


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1709: real time    0.1709
       DOS:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2168: real time    0.2168

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.9421927E-05  (-0.3159044E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4054260 magnetization 

 Broyden mixing:
  rms(total) = 0.45375E-03    rms(broyden)= 0.45370E-03
  rms(prec ) = 0.90170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5787
  1.1400  2.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.10846031
  -Hartree energ DENC   =       -68.58466142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11332302
  PAW double counting   =      1840.50104456    -1843.32773953
  entropy T*S    EENTRO =        -0.00148185
  eigenvalues    EBANDS =         2.18232068
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29668789 eV

  energy without entropy =      -32.29520603  energy(sigma->0) =      -32.29594696


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1679: real time    0.1679
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1961: real time    0.1961

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.2775073E-06  (-0.3396047E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4054260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.10846031
  -Hartree energ DENC   =       -68.58062717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11303041
  PAW double counting   =      1840.43589713    -1843.26244962
  entropy T*S    EENTRO =        -0.00148092
  eigenvalues    EBANDS =         2.17843590
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29668761 eV

  energy without entropy =      -32.29520669  energy(sigma->0) =      -32.29594715


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8346       2 -45.8346       3 -45.8346       4 -45.8346
 
 
 
 E-fermi :  10.3243     XC(G=0): -13.1248     alpha+bet :-17.4857

 Fermi energy:        10.3243199665

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0372      2.00000
      2      -6.4886      2.00000
      3      -1.9740      2.00000
      4       0.4737      2.00000
      5       2.6786      2.00000
      6       5.2283      2.00000
      7       6.6111      2.00000
      8      10.4896      0.01945
      9      11.5908      0.00000
     10      14.5220      0.00000
     11      18.0764      0.00000
     12      20.9172      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4696      2.00000
      2      -4.9908      2.00000
      3      -3.2606      2.00000
      4      -0.6474      2.00000
      5       1.1323      2.00000
      6       1.4901      2.00000
      7       5.0393      2.00000
      8       7.9629      2.00000
      9      11.7825      0.00000
     10      14.6972      0.00000
     11      16.1438      0.00000
     12      21.6932      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7482      2.00000
      2      -8.2637      2.00000
      3      -1.0591      2.00000
      4       1.0158      2.00000
      5       1.8796      2.00000
      6       3.1615      2.00000
      7       5.3288      2.00000
      8       7.4582      2.00000
      9      13.0380      0.00000
     10      13.7938      0.00000
     11      17.1208      0.00000
     12      20.6286      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2315      2.00000
      2      -8.6356      2.00000
      3      -0.1980      2.00000
      4       2.1697      2.00000
      5       3.2217      2.00000
      6       4.9343      2.00000
      7       8.2139      2.00000
      8       9.9284      2.00000
      9      13.4138      0.00000
     10      15.0442      0.00000
     11      17.1350      0.00000
     12      18.4836      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6872      2.00000
      2      -5.3105      2.00000
      3      -3.0260      2.00000
      4      -1.2721      2.00000
      5       0.5028      2.00000
      6       2.7410      2.00000
      7       4.5699      2.00000
      8       7.3632      2.00000
      9      11.0537      0.00000
     10      12.6722      0.00000
     11      19.9707      0.00000
     12      21.0689      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2813      2.00000
      2      -5.7513      2.00000
      3      -2.7194      2.00000
      4      -1.0677      2.00000
      5       0.5333      2.00000
      6       2.5658      2.00000
      7       3.6361      2.00000
      8       5.3131      2.00000
      9      12.9516      0.00000
     10      14.7916      0.00000
     11      19.0786      0.00000
     12      21.9458      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2680      2.00000
      2      -7.6448      2.00000
      3      -2.7427      2.00000
      4       0.7420      2.00000
      5       2.3970      2.00000
      6       3.3621      2.00000
      7       4.3884      2.00000
      8       9.3940      2.00000
      9      10.7579      0.00000
     10      13.8802      0.00000
     11      15.1955      0.00000
     12      21.9879      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1290      2.00000
      2      -6.7054      2.00000
      3      -1.9390      2.00000
      4      -0.0249      2.00000
      5       1.2640      2.00000
      6       3.7953      2.00000
      7       5.4657      2.00000
      8       9.2801      2.00000
      9      10.1975      1.92718
     10      13.8416      0.00000
     11      19.7150      0.00000
     12      20.9614      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6377      2.00000
      2      -5.3392      2.00000
      3      -2.4055      2.00000
      4      -0.3971      2.00000
      5       0.8162      2.00000
      6       3.9918      2.00000
      7       5.2653      2.00000
      8       9.0175      2.00000
      9      10.9419      0.00000
     10      13.4677      0.00000
     11      20.0863      0.00000
     12      20.9461      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5968      2.00000
      2      -4.2884      2.00000
      3      -3.3595      2.00000
      4      -1.1460      2.00000
      5       1.3894      2.00000
      6       2.5622      2.00000
      7       6.4642      2.00000
      8       8.4024      2.00000
      9      11.6249      0.00000
     10      14.0627      0.00000
     11      16.5902      0.00000
     12      22.4175      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4764      2.00000
      2      -4.8612      2.00000
      3      -3.0514      2.00000
      4      -1.7635      2.00000
      5       0.6609      2.00000
      6       1.1782      2.00000
      7       4.5939      2.00000
      8       6.1324      2.00000
      9      13.1271      0.00000
     10      16.6352      0.00000
     11      18.6580      0.00000
     12      20.5796      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1915      2.00000
      2      -5.5241      2.00000
      3      -3.7580      2.00000
      4      -2.1270      2.00000
      5       1.8065      2.00000
      6       2.7141      2.00000
      7       4.9372      2.00000
      8       8.1265      2.00000
      9       9.8053      2.00000
     10      13.7394      0.00000
     11      19.0859      0.00000
     12      21.3164      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7560      2.00000
      2      -7.1262      2.00000
      3      -2.3542      2.00000
      4       2.0905      2.00000
      5       3.5392      2.00000
      6       6.3247      2.00000
      7       7.6638      2.00000
      8       9.6462      2.00000
      9      13.9357      0.00000
     10      15.1743      0.00000
     11      17.8992      0.00000
     12      18.4782      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2253      2.00000
      2      -4.2065      2.00000
      3      -3.3673      2.00000
      4      -0.2786      2.00000
      5       1.7581      2.00000
      6       2.6222      2.00000
      7       5.7527      2.00000
      8       7.5202      2.00000
      9      13.7893      0.00000
     10      15.0932      0.00000
     11      18.4486      0.00000
     12      20.6872      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6920      2.00000
      2      -6.4133      2.00000
      3      -3.4602      2.00000
      4      -0.3808      2.00000
      5       1.6769      2.00000
      6       2.2511      2.00000
      7       5.0944      2.00000
      8       7.1312      2.00000
      9      11.9205      0.00000
     10      15.1782      0.00000
     11      15.9226      0.00000
     12      21.8055      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5175      2.00000
      2      -7.9656      2.00000
      3      -0.2573      2.00000
      4       0.8737      2.00000
      5       2.2636      2.00000
      6       4.5680      2.00000
      7       6.8354      2.00000
      8      10.4609      0.05337
      9      11.3957      0.00000
     10      14.0720      0.00000
     11      17.9501      0.00000
     12      20.9169      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.580   0.000   0.001   0.000  -0.000  -0.004  -0.002
 12.580  16.705   0.000   0.001   0.001  -0.000  -0.005  -0.002
  0.000   0.000  -3.682   0.002   0.004   7.203  -0.003  -0.006
  0.001   0.001   0.002  -3.683   0.002  -0.003   7.203  -0.002
  0.000   0.001   0.004   0.002  -3.678  -0.006  -0.002   7.196
 -0.000  -0.000   7.203  -0.003  -0.006 -16.185   0.005   0.009
 -0.004  -0.005  -0.003   7.203  -0.002   0.005 -16.182   0.000
 -0.002  -0.002  -0.006  -0.002   7.196   0.009   0.000 -16.175
 total augmentation occupancy for first ion, spin component:           1
  8.668  -3.959   0.024   0.325   0.126   0.001   0.051   0.020
 -3.959   1.895  -0.021  -0.188  -0.085   0.000  -0.027  -0.011
  0.024  -0.021   1.669  -0.076  -0.239   0.149  -0.017  -0.045
  0.325  -0.188  -0.076   1.870  -0.163  -0.017   0.168  -0.020
  0.126  -0.085  -0.239  -0.163   1.485  -0.045  -0.020   0.112
  0.001   0.000   0.149  -0.017  -0.045   0.016  -0.002  -0.006
  0.051  -0.027  -0.017   0.168  -0.020  -0.002   0.017  -0.002
  0.020  -0.011  -0.045  -0.020   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0173: real time    0.0173
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0214: real time    0.0214
    STRESS:  cpu time    0.0692: real time    0.0692
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.06741  -198.13410  -148.90719    -0.00000     0.00000   -62.54710
  Hartree     0.95197    28.80563    38.82279     0.00000    -0.00000   -14.56160
  E(xc)     -62.01936   -61.55072   -61.50634     0.00000    -0.00000    -0.11173
  Local      74.52207   -61.96871  -114.13665    -0.00000    -0.00000    69.97770
  n-local   -14.92502   -13.76776   -16.42089    -0.54795    -0.16027     1.05131
  augment    -1.59711    -1.66271    -1.70147    -0.00001     0.00001     0.03342
  Kinetic   275.22694   252.09666   264.36964     3.64517     0.89816    -0.88565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41990     1.14612    17.84771    -0.00000    -0.00000    -7.04365
  in kB     728.16431    80.09306  1247.23535    -0.00000    -0.00000  -492.22487
  external pressure =      685.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.935E+01 -.130E+01 0.222E+02   -.972E+01 0.136E+01 -.239E+02   0.947E+00 0.298E+00 0.286E+00   -.174E-03 0.267E-03 -.440E-05
   -.935E+01 0.130E+01 -.222E+02   0.972E+01 -.136E+01 0.239E+02   -.947E+00 -.298E+00 -.286E+00   0.174E-03 -.267E-03 0.440E-05
   0.935E+01 0.130E+01 0.222E+02   -.972E+01 -.136E+01 -.239E+02   0.947E+00 -.298E+00 0.286E+00   -.174E-03 -.267E-03 -.439E-05
   -.935E+01 -.130E+01 -.222E+02   0.972E+01 0.136E+01 0.239E+02   -.947E+00 0.298E+00 -.286E+00   0.174E-03 0.267E-03 0.439E-05
 -----------------------------------------------------------------------------------------------
   0.116E-10 -.194E-10 0.543E-11   0.178E-14 0.377E-14 -.355E-14   -.333E-15 -.555E-16 0.111E-15   -.137E-13 -.501E-14 -.140E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.16661      1.59810      0.38656         0.572091      0.359778     -1.407292
      1.09165      0.58127      4.28452        -0.572091     -0.359778      1.407292
      1.42487      0.58127      2.96746         0.572091     -0.359778     -1.407292
     -0.16661      1.59810      1.70362        -0.572091      0.359778      1.407292
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.29668761 eV

  energy  without entropy=      -32.29520669  energy(sigma->0) =      -32.29594715
 
 d Force = 0.2531875E-03[-0.960E-05, 0.516E-03]  d Energy = 0.2543053E-03-0.112E-05
 d Force =-0.1992966E+00[-0.196E+00,-0.202E+00]  d Ewald  =-0.1993010E+00 0.444E-05


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


    POTLOK:  cpu time    0.0273: real time    0.0273


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.0204: real time    1.0204


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1470: real time    0.1470
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1928: real time    0.1928

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2572526E-02  (-0.1248140E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4058777 magnetization 

 Broyden mixing:
  rms(total) = 0.57141E-02    rms(broyden)= 0.57110E-02
  rms(prec ) = 0.10933E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.87655726
  -Hartree energ DENC   =       -68.68211693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11914610
  PAW double counting   =      1840.77354624    -1843.60009059
  entropy T*S    EENTRO =        -0.00163940
  eigenvalues    EBANDS =         2.03948446
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29926041 eV

  energy without entropy =      -32.29762101  energy(sigma->0) =      -32.29844071


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1734: real time    0.1735
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2189: real time    0.2190

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2337075E-04  (-0.6958435E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4059300 magnetization 

 Broyden mixing:
  rms(total) = 0.37963E-02    rms(broyden)= 0.37961E-02
  rms(prec ) = 0.66752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2106
  2.2106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.87655726
  -Hartree energ DENC   =       -68.70470474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12085193
  PAW double counting   =      1841.97121719    -1844.79843042
  entropy T*S    EENTRO =        -0.00164431
  eigenvalues    EBANDS =         2.06101686
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29928378 eV

  energy without entropy =      -32.29763948  energy(sigma->0) =      -32.29846163


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1651: real time    0.1651
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0173: real time    0.0173
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2107: real time    0.2108

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1658439E-04  (-0.5542746E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4058800 magnetization 

 Broyden mixing:
  rms(total) = 0.62197E-03    rms(broyden)= 0.62191E-03
  rms(prec ) = 0.12417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5724
  1.1152  2.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.87655726
  -Hartree energ DENC   =       -68.73320853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12299686
  PAW double counting   =      1844.26082448    -1847.08905102
  entropy T*S    EENTRO =        -0.00165200
  eigenvalues    EBANDS =         2.08841329
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29926720 eV

  energy without entropy =      -32.29761520  energy(sigma->0) =      -32.29844120


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1721: real time    0.1722
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1996: real time    0.1996

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.5042996E-06  (-0.6112395E-06)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4058800 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.87655726
  -Hartree energ DENC   =       -68.72838015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12264206
  PAW double counting   =      1844.19514990    -1847.02320172
  entropy T*S    EENTRO =        -0.00165086
  eigenvalues    EBANDS =         2.08376436
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.29926669 eV

  energy without entropy =      -32.29761584  energy(sigma->0) =      -32.29844127


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8349       2 -45.8349       3 -45.8349       4 -45.8349
 
 
 
 E-fermi :  10.3169     XC(G=0): -13.1233     alpha+bet :-17.4857

 Fermi energy:        10.3168566426

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0401      2.00000
      2      -6.4939      2.00000
      3      -1.9819      2.00000
      4       0.4654      2.00000
      5       2.6631      2.00000
      6       5.2127      2.00000
      7       6.6076      2.00000
      8      10.4696      0.03071
      9      11.6190      0.00000
     10      14.5343      0.00000
     11      18.0766      0.00000
     12      20.9192      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4738      2.00000
      2      -4.9993      2.00000
      3      -3.2644      2.00000
      4      -0.6548      2.00000
      5       1.1240      2.00000
      6       1.4910      2.00000
      7       5.0165      2.00000
      8       7.9831      2.00000
      9      11.7569      0.00000
     10      14.6989      0.00000
     11      16.1438      0.00000
     12      21.7120      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7527      2.00000
      2      -8.2676      2.00000
      3      -1.0648      2.00000
      4       1.0082      2.00000
      5       1.8650      2.00000
      6       3.1557      2.00000
      7       5.3185      2.00000
      8       7.4567      2.00000
      9      13.0256      0.00000
     10      13.8111      0.00000
     11      17.1154      0.00000
     12      20.6236      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2345      2.00000
      2      -8.6395      2.00000
      3      -0.2081      2.00000
      4       2.1570      2.00000
      5       3.2094      2.00000
      6       4.9232      2.00000
      7       8.1877      2.00000
      8       9.9221      2.00000
      9      13.4294      0.00000
     10      15.0881      0.00000
     11      17.1429      0.00000
     12      18.4805      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6903      2.00000
      2      -5.3196      2.00000
      3      -3.0309      2.00000
      4      -1.2784      2.00000
      5       0.4974      2.00000
      6       2.7107      2.00000
      7       4.5778      2.00000
      8       7.3922      2.00000
      9      11.0106      0.00000
     10      12.6833      0.00000
     11      19.9751      0.00000
     12      21.0974      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2853      2.00000
      2      -5.7604      2.00000
      3      -2.7230      2.00000
      4      -1.0733      2.00000
      5       0.5304      2.00000
      6       2.5564      2.00000
      7       3.6200      2.00000
      8       5.3204      2.00000
      9      12.9439      0.00000
     10      14.7897      0.00000
     11      19.0774      0.00000
     12      21.9563      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2728      2.00000
      2      -7.6490      2.00000
      3      -2.7469      2.00000
      4       0.7324      2.00000
      5       2.3875      2.00000
      6       3.3547      2.00000
      7       4.3738      2.00000
      8       9.4249      2.00000
      9      10.7203      0.00000
     10      13.8876      0.00000
     11      15.1939      0.00000
     12      22.0189      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1326      2.00000
      2      -6.7099      2.00000
      3      -1.9460      2.00000
      4      -0.0367      2.00000
      5       1.2544      2.00000
      6       3.7813      2.00000
      7       5.4607      2.00000
      8       9.2929      2.00000
      9      10.1940      1.91772
     10      13.8403      0.00000
     11      19.7212      0.00000
     12      20.9901      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6410      2.00000
      2      -5.3456      2.00000
      3      -2.4133      2.00000
      4      -0.4020      2.00000
      5       0.8029      2.00000
      6       3.9730      2.00000
      7       5.2671      2.00000
      8       9.0453      2.00000
      9      10.9094      0.00000
     10      13.4747      0.00000
     11      20.0940      0.00000
     12      20.9630      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6005      2.00000
      2      -4.2981      2.00000
      3      -3.3636      2.00000
      4      -1.1526      2.00000
      5       1.3893      2.00000
      6       2.5501      2.00000
      7       6.4422      2.00000
      8       8.4261      2.00000
      9      11.5957      0.00000
     10      14.0657      0.00000
     11      16.5944      0.00000
     12      22.4503      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4819      2.00000
      2      -4.8654      2.00000
      3      -3.0577      2.00000
      4      -1.7743      2.00000
      5       0.6613      2.00000
      6       1.1704      2.00000
      7       4.5962      2.00000
      8       6.1167      2.00000
      9      13.1208      0.00000
     10      16.6333      0.00000
     11      18.6600      0.00000
     12      20.5974      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1955      2.00000
      2      -5.5293      2.00000
      3      -3.7629      2.00000
      4      -2.1372      2.00000
      5       1.7906      2.00000
      6       2.7077      2.00000
      7       4.9363      2.00000
      8       8.1336      2.00000
      9       9.8047      2.00000
     10      13.7251      0.00000
     11      19.1095      0.00000
     12      21.3082      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7588      2.00000
      2      -7.1312      2.00000
      3      -2.3615      2.00000
      4       2.0779      2.00000
      5       3.5250      2.00000
      6       6.3009      2.00000
      7       7.6620      2.00000
      8       9.6360      2.00000
      9      13.9601      0.00000
     10      15.2018      0.00000
     11      17.9066      0.00000
     12      18.4774      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2287      2.00000
      2      -4.2156      2.00000
      3      -3.3727      2.00000
      4      -0.2855      2.00000
      5       1.7492      2.00000
      6       2.6186      2.00000
      7       5.7550      2.00000
      8       7.5024      2.00000
      9      13.7848      0.00000
     10      15.0926      0.00000
     11      18.4552      0.00000
     12      20.6982      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6975      2.00000
      2      -6.4180      2.00000
      3      -3.4638      2.00000
      4      -0.3910      2.00000
      5       1.6741      2.00000
      6       2.2396      2.00000
      7       5.0822      2.00000
      8       7.1374      2.00000
      9      11.9074      0.00000
     10      15.1794      0.00000
     11      15.9228      0.00000
     12      21.8226      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5207      2.00000
      2      -7.9697      2.00000
      3      -0.2655      2.00000
      4       0.8584      2.00000
      5       2.2581      2.00000
      6       4.5527      2.00000
      7       6.8190      2.00000
      8      10.4545      0.05157
      9      11.4104      0.00000
     10      14.0966      0.00000
     11      17.9467      0.00000
     12      20.9394      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.473  12.580   0.000   0.001   0.000   0.000  -0.004  -0.001
 12.580  16.705   0.000   0.001   0.000   0.000  -0.005  -0.002
  0.000   0.000  -3.682   0.002   0.004   7.203  -0.003  -0.006
  0.001   0.001   0.002  -3.683   0.002  -0.003   7.203  -0.002
  0.000   0.000   0.004   0.002  -3.678  -0.006  -0.002   7.196
  0.000   0.000   7.203  -0.003  -0.006 -16.185   0.005   0.009
 -0.004  -0.005  -0.003   7.203  -0.002   0.005 -16.182   0.000
 -0.001  -0.002  -0.006  -0.002   7.196   0.009   0.000 -16.174
 total augmentation occupancy for first ion, spin component:           1
  8.683  -3.967   0.018   0.323   0.116   0.000   0.050   0.019
 -3.967   1.899  -0.017  -0.186  -0.078   0.001  -0.026  -0.010
  0.018  -0.017   1.670  -0.075  -0.240   0.150  -0.017  -0.046
  0.323  -0.186  -0.075   1.872  -0.164  -0.017   0.168  -0.020
  0.116  -0.078  -0.240  -0.164   1.486  -0.046  -0.020   0.112
  0.000   0.001   0.150  -0.017  -0.046   0.016  -0.002  -0.006
  0.050  -0.026  -0.017   0.168  -0.020  -0.002   0.017  -0.002
  0.019  -0.010  -0.046  -0.020   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0171: real time    0.0171
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0686: real time    0.0686
    FORCOR:  cpu time    0.0257: real time    0.0257
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.26545  -197.82434  -148.78704     0.00000     0.00000   -63.27974
  Hartree     0.94252    28.92064    38.86487     0.00000    -0.00000   -14.70840
  E(xc)     -62.03111   -61.56065   -61.51938     0.00000    -0.00000    -0.11556
  Local      74.68743   -62.35392  -114.23212    -0.00000    -0.00000    70.75544
  n-local   -14.94753   -13.78704   -16.44623    -0.54847    -0.16042     1.04597
  augment    -1.59938    -1.66568    -1.70480    -0.00001     0.00000     0.03442
  Kinetic   275.34745   252.08126   264.50710     3.65012     0.89640    -0.71098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46174     1.13808    18.01021    -0.00000    -0.00000    -6.97885
  in kB     731.08809    79.53128  1258.59108    -0.00000    -0.00000  -487.69617
  external pressure =      689.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.870E+01 -.159E+01 0.221E+02   -.902E+01 0.170E+01 -.238E+02   0.838E+00 0.269E+00 0.252E+00   -.269E-03 0.583E-03 0.214E-04
   -.870E+01 0.159E+01 -.221E+02   0.902E+01 -.170E+01 0.238E+02   -.838E+00 -.269E+00 -.252E+00   0.269E-03 -.583E-03 -.214E-04
   0.870E+01 0.159E+01 0.221E+02   -.902E+01 -.170E+01 -.238E+02   0.838E+00 -.269E+00 0.252E+00   -.269E-03 -.583E-03 0.214E-04
   -.870E+01 -.159E+01 -.221E+02   0.902E+01 0.170E+01 0.238E+02   -.838E+00 0.269E+00 -.252E+00   0.269E-03 0.583E-03 -.214E-04
 -----------------------------------------------------------------------------------------------
   0.129E-10 -.199E-10 0.789E-11   0.000E+00 0.355E-14 -.355E-14   0.111E-15 -.555E-16 -.555E-16   -.666E-13 0.347E-13 -.730E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.16985      1.60003      0.38784         0.514953      0.377658     -1.447203
      1.08841      0.57934      4.28324        -0.514953     -0.377658      1.447203
      1.42811      0.57934      2.96874         0.514953     -0.377658     -1.447203
     -0.16985      1.60003      1.70234        -0.514953      0.377658      1.447203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.29926669 eV

  energy  without entropy=      -32.29761584  energy(sigma->0) =      -32.29844127
 
 d Force = 0.2578771E-02[ 0.217E-02, 0.298E-02]  d Energy = 0.2579086E-02-0.314E-06
 d Force =-0.2318930E+00[-0.226E+00,-0.238E+00]  d Ewald  =-0.2319031E+00 0.100E-04


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


    POTLOK:  cpu time    0.0276: real time    0.0276


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.002579  1 .order   -0.002579   -0.002983   -0.002175
  (g-gl).g = 0.397E+00      g.g   = 0.470E+00  gl.gl    = 0.502E-01
 g(Force)  = 0.470E+00   g(Stress)= 0.000E+00 ortho     =-0.265E-03
 gamma     =   7.89789
 trial     =   0.00637
 opt step  =   0.02352  (harmonic =   0.02352) maximal distance =0.01197124
 next E    =   -32.302195   (d E  =  -0.00551)


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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.0037: real time    1.0039


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1644: real time    0.1644
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2116: real time    0.2116

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3069558E-02  (-0.9032137E-01)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4068372 magnetization 

 Broyden mixing:
  rms(total) = 0.15204E-01    rms(broyden)= 0.15196E-01
  rms(prec ) = 0.29035E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.31474212
  -Hartree energ DENC   =       -68.97311692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13736145
  PAW double counting   =      1844.59676782    -1847.42479646
  entropy T*S    EENTRO =        -0.00260046
  eigenvalues    EBANDS =         1.74982297
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30233676 eV

  energy without entropy =      -32.29973629  energy(sigma->0) =      -32.30103652


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0269: real time    0.0269
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1868: real time    0.1868
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2358: real time    0.2358

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1803904E-03  (-0.5037031E-03)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4070603 magnetization 

 Broyden mixing:
  rms(total) = 0.10099E-01    rms(broyden)= 0.10098E-01
  rms(prec ) = 0.17838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2413
  2.2413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.31474212
  -Hartree energ DENC   =       -69.02674041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14142804
  PAW double counting   =      1847.67057874    -1850.50004664
  entropy T*S    EENTRO =        -0.00262877
  eigenvalues    EBANDS =         1.80066705
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30251715 eV

  energy without entropy =      -32.29988838  energy(sigma->0) =      -32.30120276


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0264: real time    0.0264
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1722: real time    0.1722
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2204: real time    0.2204

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1200693E-03  (-0.4049849E-04)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069285 magnetization 

 Broyden mixing:
  rms(total) = 0.17482E-02    rms(broyden)= 0.17481E-02
  rms(prec ) = 0.35469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5695
  1.0851  2.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.31474212
  -Hartree energ DENC   =       -69.10510714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14737140
  PAW double counting   =      1853.24875497    -1856.08100312
  entropy T*S    EENTRO =        -0.00267016
  eigenvalues    EBANDS =         1.87603213
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30239708 eV

  energy without entropy =      -32.29972692  energy(sigma->0) =      -32.30106200


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1775: real time    0.1775
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2243: real time    0.2243

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.4546864E-05  (-0.4513935E-05)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069413 magnetization 

 Broyden mixing:
  rms(total) = 0.86702E-03    rms(broyden)= 0.86701E-03
  rms(prec ) = 0.11739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8075
  1.0579  2.1823  2.1823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.31474212
  -Hartree energ DENC   =       -69.09163059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14636697
  PAW double counting   =      1853.03289229    -1855.86463887
  entropy T*S    EENTRO =        -0.00266337
  eigenvalues    EBANDS =         1.86305619
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30239253 eV

  energy without entropy =      -32.29972916  energy(sigma->0) =      -32.30106085


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1388: real time    0.1388
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1867: real time    0.1867

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1398732E-05  (-0.1187869E-06)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069408 magnetization 

 Broyden mixing:
  rms(total) = 0.12840E-03    rms(broyden)= 0.12839E-03
  rms(prec ) = 0.19350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  2.5250  1.9344  1.0225  1.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.31474212
  -Hartree energ DENC   =       -69.09110702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14635397
  PAW double counting   =      1853.96887210    -1856.80054657
  entropy T*S    EENTRO =        -0.00266339
  eigenvalues    EBANDS =         1.86247215
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30239393 eV

  energy without entropy =      -32.29973054  energy(sigma->0) =      -32.30106223


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1314: real time    0.1314
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1597: real time    0.1598

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.9911184E-07  (-0.1239843E-07)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.31474212
  -Hartree energ DENC   =       -69.09116622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14636366
  PAW double counting   =      1854.07461639    -1856.90628092
  entropy T*S    EENTRO =        -0.00266355
  eigenvalues    EBANDS =         1.86251177
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30239403 eV

  energy without entropy =      -32.29973048  energy(sigma->0) =      -32.30106225


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8349       2 -45.8349       3 -45.8349       4 -45.8349
 
 
 
 E-fermi :  10.3034     XC(G=0): -13.1194     alpha+bet :-17.4857

 Fermi energy:        10.3033566775

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0469      2.00000
      2      -6.5067      2.00000
      3      -2.0010      2.00000
      4       0.4469      2.00000
      5       2.6259      2.00000
      6       5.1732      2.00000
      7       6.6029      2.00000
      8      10.4196      0.10014
      9      11.6896      0.00000
     10      14.5633      0.00000
     11      18.0760      0.00000
     12      20.9229      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4835      2.00000
      2      -5.0203      2.00000
      3      -3.2726      2.00000
      4      -0.6721      2.00000
      5       1.1032      2.00000
      6       1.4942      2.00000
      7       4.9606      2.00000
      8       8.0343      2.00000
      9      11.6931      0.00000
     10      14.7036      0.00000
     11      16.1446      0.00000
     12      21.7575      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7634      2.00000
      2      -8.2765      2.00000
      3      -1.0778      2.00000
      4       0.9909      2.00000
      5       1.8276      2.00000
      6       3.1443      2.00000
      7       5.2910      2.00000
      8       7.4536      2.00000
      9      12.9920      0.00000
     10      13.8588      0.00000
     11      17.1016      0.00000
     12      20.6112      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2416      2.00000
      2      -8.6484      2.00000
      3      -0.2331      2.00000
      4       2.1278      2.00000
      5       3.1815      2.00000
      6       4.8976      2.00000
      7       8.1204      2.00000
      8       9.9103      2.00000
      9      13.4632      0.00000
     10      15.1932      0.00000
     11      17.1688      0.00000
     12      18.4719      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6969      2.00000
      2      -5.3421      2.00000
      3      -3.0419      2.00000
      4      -1.2928      2.00000
      5       0.4867      2.00000
      6       2.6336      2.00000
      7       4.5963      2.00000
      8       7.4684      2.00000
      9      10.8976      0.00000
     10      12.7180      0.00000
     11      19.9778      0.00000
     12      21.1761      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2940      2.00000
      2      -5.7831      2.00000
      3      -2.7307      2.00000
      4      -1.0860      2.00000
      5       0.5256      2.00000
      6       2.5287      2.00000
      7       3.5831      2.00000
      8       5.3388      2.00000
      9      12.9248      0.00000
     10      14.7862      0.00000
     11      19.0762      0.00000
     12      21.9799      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2844      2.00000
      2      -7.6586      2.00000
      3      -2.7564      2.00000
      4       0.7089      2.00000
      5       2.3660      2.00000
      6       3.3360      2.00000
      7       4.3383      2.00000
      8       9.5058      2.00000
      9      10.6225      0.00001
     10      13.9084      0.00000
     11      15.1898      0.00000
     12      22.0973      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1410      2.00000
      2      -6.7203      2.00000
      3      -1.9621      2.00000
      4      -0.0657      2.00000
      5       1.2323      2.00000
      6       3.7484      2.00000
      7       5.4453      2.00000
      8       9.3114      2.00000
      9      10.2013      1.85104
     10      13.8403      0.00000
     11      19.7366      0.00000
     12      21.0642      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6485      2.00000
      2      -5.3609      2.00000
      3      -2.4316      2.00000
      4      -0.4120      2.00000
      5       0.7706      2.00000
      6       3.9254      2.00000
      7       5.2732      2.00000
      8       9.1164      2.00000
      9      10.8258      0.00000
     10      13.4954      0.00000
     11      20.1128      0.00000
     12      21.0029      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6090      2.00000
      2      -4.3222      2.00000
      3      -3.3722      2.00000
      4      -1.1678      2.00000
      5       1.3880      2.00000
      6       2.5224      2.00000
      7       6.3883      2.00000
      8       8.4872      2.00000
      9      11.5216      0.00000
     10      14.0733      0.00000
     11      16.6056      0.00000
     12      22.5321      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4949      2.00000
      2      -4.8746      2.00000
      3      -3.0728      2.00000
      4      -1.8007      2.00000
      5       0.6627      2.00000
      6       1.1520      2.00000
      7       4.6012      2.00000
      8       6.0780      2.00000
      9      13.1067      0.00000
     10      16.6298      0.00000
     11      18.6668      0.00000
     12      20.6446      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2048      2.00000
      2      -5.5414      2.00000
      3      -3.7738      2.00000
      4      -2.1622      2.00000
      5       1.7504      2.00000
      6       2.6952      2.00000
      7       4.9321      2.00000
      8       8.1389      2.00000
      9       9.8198      2.00000
     10      13.6912      0.00000
     11      19.1723      0.00000
     12      21.2815      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7651      2.00000
      2      -7.1432      2.00000
      3      -2.3787      2.00000
      4       2.0482      2.00000
      5       3.4922      2.00000
      6       6.2402      2.00000
      7       7.6623      2.00000
      8       9.6115      2.00000
      9      14.0180      0.00000
     10      15.2689      0.00000
     11      17.9200      0.00000
     12      18.4753      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2366      2.00000
      2      -4.2383      2.00000
      3      -3.3844      2.00000
      4      -0.3010      2.00000
      5       1.7286      2.00000
      6       2.6094      2.00000
      7       5.7599      2.00000
      8       7.4602      2.00000
      9      13.7740      0.00000
     10      15.0898      0.00000
     11      18.4716      0.00000
     12      20.7272      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7104      2.00000
      2      -6.4287      2.00000
      3      -3.4719      2.00000
      4      -0.4159      2.00000
      5       1.6684      2.00000
      6       2.2113      2.00000
      7       5.0525      2.00000
      8       7.1514      2.00000
      9      11.8769      0.00000
     10      15.1832      0.00000
     11      15.9251      0.00000
     12      21.8669      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5282      2.00000
      2      -7.9791      2.00000
      3      -0.2852      2.00000
      4       0.8210      2.00000
      5       2.2476      2.00000
      6       4.5165      2.00000
      7       6.7751      2.00000
      8      10.4427      0.04881
      9      11.4420      0.00000
     10      14.1628      0.00000
     11      17.9375      0.00000
     12      20.9976      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.473  12.580  -0.000   0.001   0.000   0.000  -0.004  -0.001
 12.580  16.705  -0.000   0.001   0.000   0.001  -0.005  -0.001
 -0.000  -0.000  -3.682   0.002   0.004   7.202  -0.003  -0.007
  0.001   0.001   0.002  -3.683   0.002  -0.003   7.203  -0.002
  0.000   0.000   0.004   0.002  -3.678  -0.007  -0.002   7.196
  0.000   0.001   7.202  -0.003  -0.007 -16.183   0.005   0.009
 -0.004  -0.005  -0.003   7.203  -0.002   0.005 -16.181   0.001
 -0.001  -0.001  -0.007  -0.002   7.196   0.009   0.001 -16.173
 total augmentation occupancy for first ion, spin component:           1
  8.719  -3.986   0.000   0.318   0.090  -0.002   0.050   0.014
 -3.986   1.908  -0.006  -0.182  -0.059   0.002  -0.026  -0.008
  0.000  -0.006   1.673  -0.074  -0.242   0.150  -0.016  -0.046
  0.318  -0.182  -0.074   1.876  -0.167  -0.016   0.168  -0.021
  0.090  -0.059  -0.242  -0.167   1.489  -0.046  -0.021   0.112
 -0.002   0.002   0.150  -0.016  -0.046   0.016  -0.002  -0.006
  0.050  -0.026  -0.016   0.168  -0.021  -0.002   0.017  -0.002
  0.014  -0.008  -0.046  -0.021   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0173: real time    0.0173
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0692: real time    0.0692
    FORCOR:  cpu time    0.0268: real time    0.0268
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0011: real time    0.0011
    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    57.32782    57.32782    57.32782
  Ewald    -319.67793  -197.07535  -148.56177     0.00000     0.00000   -65.17372
  Hartree     0.93449    29.20425    38.95249     0.00000    -0.00000   -15.08717
  E(xc)     -62.05950   -61.58523   -61.55235    -0.00000    -0.00000    -0.12581
  Local      75.01992   -63.29907  -114.38793    -0.00000    -0.00000    72.76555
  n-local   -14.99382   -13.83071   -16.50410    -0.54355    -0.15861     1.03078
  augment    -1.60486    -1.67264    -1.71266     0.00000     0.00000     0.03703
  Kinetic   275.60780   252.04719   264.88520     3.60199     0.87613    -0.25563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.55392     1.11625    18.44670    -0.00000    -0.00000    -6.80898
  in kB     737.52967    78.00621  1289.09361    -0.00000    -0.00000  -475.82574
  external pressure =      701.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.692E+01 -.239E+01 0.216E+02   -.710E+01 0.263E+01 -.234E+02   0.552E+00 0.199E+00 0.164E+00   0.139E-03 -.344E-03 0.333E-05
   -.692E+01 0.239E+01 -.216E+02   0.710E+01 -.263E+01 0.234E+02   -.552E+00 -.199E+00 -.164E+00   -.139E-03 0.344E-03 -.333E-05
   0.692E+01 0.239E+01 0.216E+02   -.710E+01 -.263E+01 -.234E+02   0.552E+00 -.199E+00 0.164E+00   0.139E-03 0.344E-03 0.331E-05
   -.692E+01 -.239E+01 -.216E+02   0.710E+01 0.263E+01 0.234E+02   -.552E+00 0.199E+00 -.164E+00   -.139E-03 -.344E-03 -.331E-05
 -----------------------------------------------------------------------------------------------
   0.116E-10 -.203E-10 0.610E-11   -.178E-14 0.355E-14 -.711E-14   0.111E-15 0.000E+00 -.278E-16   -.382E-14 0.314E-14 -.970E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.17858      1.60520      0.39128         0.372946      0.433438     -1.556482
      1.07968      0.57417      4.27979        -0.372946     -0.433438      1.556482
      1.43684      0.57417      2.97218         0.372946     -0.433438     -1.556482
     -0.17858      1.60520      1.69889        -0.372946      0.433438      1.556482
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.30239403 eV

  energy  without entropy=      -32.29973048  energy(sigma->0) =      -32.30106225
 
 d Force = 0.3201700E-02[ 0.547E-03, 0.586E-02]  d Energy = 0.3127334E-02 0.744E-04
 d Force =-0.5616213E+00[-0.516E+00,-0.608E+00]  d Ewald  =-0.5618151E+00 0.194E-03


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


    POTLOK:  cpu time    0.0274: real time    0.0274


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4224: real time    1.4224


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1678: real time    0.1678
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2151: real time    0.2151

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5073386E-02  (-0.8647313E-03)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069073 magnetization 

 Broyden mixing:
  rms(total) = 0.23432E-02    rms(broyden)= 0.23425E-02
  rms(prec ) = 0.45018E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.35740158
  -Hartree energ DENC   =       -69.07506298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14549406
  PAW double counting   =      1854.04392402    -1856.87558691
  entropy T*S    EENTRO =        -0.00281415
  eigenvalues    EBANDS =         1.88501325
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30746732 eV

  energy without entropy =      -32.30465317  energy(sigma->0) =      -32.30606024


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1733: real time    0.1733
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2198: real time    0.2198

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2639342E-06  (-0.1113170E-04)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069119 magnetization 

 Broyden mixing:
  rms(total) = 0.14291E-02    rms(broyden)= 0.14290E-02
  rms(prec ) = 0.27918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7726
  1.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.35740158
  -Hartree energ DENC   =       -69.07368866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14542308
  PAW double counting   =      1853.60434400    -1856.43590388
  entropy T*S    EENTRO =        -0.00281334
  eigenvalues    EBANDS =         1.88360584
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30746758 eV

  energy without entropy =      -32.30465424  energy(sigma->0) =      -32.30606091


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1773: real time    0.1773
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2239: real time    0.2239

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.5217130E-05  (-0.1208554E-05)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069117 magnetization 

 Broyden mixing:
  rms(total) = 0.14980E-03    rms(broyden)= 0.14973E-03
  rms(prec ) = 0.32312E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  0.9963  2.1399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.35740158
  -Hartree energ DENC   =       -69.07116223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14524938
  PAW double counting   =      1853.43050727    -1856.26192962
  entropy T*S    EENTRO =        -0.00281178
  eigenvalues    EBANDS =         1.88111923
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30746236 eV

  energy without entropy =      -32.30465058  energy(sigma->0) =      -32.30605647


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1536: real time    0.1536
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1821: real time    0.1821

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.9299401E-07  (-0.1564179E-06)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4069117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.35740158
  -Hartree energ DENC   =       -69.07169194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14528308
  PAW double counting   =      1853.42973698    -1856.26116802
  entropy T*S    EENTRO =        -0.00281161
  eigenvalues    EBANDS =         1.88162368
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.30746246 eV

  energy without entropy =      -32.30465084  energy(sigma->0) =      -32.30605665


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8339       2 -45.8339       3 -45.8339       4 -45.8339
 
 
 
 E-fermi :  10.3035     XC(G=0): -13.1195     alpha+bet :-17.4857

 Fermi energy:        10.3034775811

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0456      2.00000
      2      -6.5041      2.00000
      3      -1.9939      2.00000
      4       0.4399      2.00000
      5       2.6163      2.00000
      6       5.1842      2.00000
      7       6.6084      2.00000
      8      10.4178      0.10583
      9      11.6925      0.00000
     10      14.5644      0.00000
     11      18.0673      0.00000
     12      20.9175      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4812      2.00000
      2      -5.0175      2.00000
      3      -3.2748      2.00000
      4      -0.6652      2.00000
      5       1.0978      2.00000
      6       1.4904      2.00000
      7       4.9713      2.00000
      8       8.0305      2.00000
      9      11.6965      0.00000
     10      14.7129      0.00000
     11      16.1398      0.00000
     12      21.7584      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7617      2.00000
      2      -8.2737      2.00000
      3      -1.0822      2.00000
      4       0.9850      2.00000
      5       1.8362      2.00000
      6       3.1581      2.00000
      7       5.2833      2.00000
      8       7.4450      2.00000
      9      13.0028      0.00000
     10      13.8705      0.00000
     11      17.1018      0.00000
     12      20.6107      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2403      2.00000
      2      -8.6460      2.00000
      3      -0.2258      2.00000
      4       2.1191      2.00000
      5       3.1721      2.00000
      6       4.9147      2.00000
      7       8.1159      2.00000
      8       9.9020      2.00000
      9      13.4763      0.00000
     10      15.1981      0.00000
     11      17.1685      0.00000
     12      18.4646      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6946      2.00000
      2      -5.3401      2.00000
      3      -3.0451      2.00000
      4      -1.2957      2.00000
      5       0.4946      2.00000
      6       2.6402      2.00000
      7       4.5964      2.00000
      8       7.4690      2.00000
      9      10.8956      0.00000
     10      12.7172      0.00000
     11      19.9738      0.00000
     12      21.1999      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2901      2.00000
      2      -5.7819      2.00000
      3      -2.7343      2.00000
      4      -1.0906      2.00000
      5       0.5368      2.00000
      6       2.5302      2.00000
      7       3.5851      2.00000
      8       5.3328      2.00000
      9      12.9365      0.00000
     10      14.7969      0.00000
     11      19.0702      0.00000
     12      21.9705      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2823      2.00000
      2      -7.6559      2.00000
      3      -2.7602      2.00000
      4       0.7167      2.00000
      5       2.3570      2.00000
      6       3.3389      2.00000
      7       4.3441      2.00000
      8       9.5066      2.00000
      9      10.6191      0.00001
     10      13.9135      0.00000
     11      15.1954      0.00000
     12      22.0948      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1396      2.00000
      2      -6.7172      2.00000
      3      -1.9648      2.00000
      4      -0.0671      2.00000
      5       1.2331      2.00000
      6       3.7608      2.00000
      7       5.4429      2.00000
      8       9.3108      2.00000
      9      10.2040      1.84058
     10      13.8403      0.00000
     11      19.7400      0.00000
     12      21.0602      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6471      2.00000
      2      -5.3577      2.00000
      3      -2.4319      2.00000
      4      -0.4099      2.00000
      5       0.7644      2.00000
      6       3.9358      2.00000
      7       5.2748      2.00000
      8       9.1173      2.00000
      9      10.8237      0.00000
     10      13.4960      0.00000
     11      20.0996      0.00000
     12      21.0207      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6073      2.00000
      2      -4.3174      2.00000
      3      -3.3718      2.00000
      4      -1.1675      2.00000
      5       1.3879      2.00000
      6       2.5123      2.00000
      7       6.4017      2.00000
      8       8.4932      2.00000
      9      11.5126      0.00000
     10      14.0757      0.00000
     11      16.6079      0.00000
     12      22.5497      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4922      2.00000
      2      -4.8682      2.00000
      3      -3.0785      2.00000
      4      -1.8028      2.00000
      5       0.6622      2.00000
      6       1.1553      2.00000
      7       4.5989      2.00000
      8       6.0880      2.00000
      9      13.1172      0.00000
     10      16.6352      0.00000
     11      18.6568      0.00000
     12      20.6506      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2027      2.00000
      2      -5.5361      2.00000
      3      -3.7780      2.00000
      4      -2.1660      2.00000
      5       1.7540      2.00000
      6       2.7043      2.00000
      7       4.9338      2.00000
      8       8.1353      2.00000
      9       9.8248      2.00000
     10      13.6884      0.00000
     11      19.1860      0.00000
     12      21.2687      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7639      2.00000
      2      -7.1406      2.00000
      3      -2.3720      2.00000
      4       2.0393      2.00000
      5       3.4808      2.00000
      6       6.2562      2.00000
      7       7.6667      2.00000
      8       9.6072      2.00000
      9      14.0269      0.00000
     10      15.2670      0.00000
     11      17.9168      0.00000
     12      18.4669      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2350      2.00000
      2      -4.2345      2.00000
      3      -3.3790      2.00000
      4      -0.3070      2.00000
      5       1.7196      2.00000
      6       2.6126      2.00000
      7       5.7607      2.00000
      8       7.4733      2.00000
      9      13.7773      0.00000
     10      15.0875      0.00000
     11      18.4687      0.00000
     12      20.7197      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7077      2.00000
      2      -6.4255      2.00000
      3      -3.4761      2.00000
      4      -0.4104      2.00000
      5       1.6600      2.00000
      6       2.2129      2.00000
      7       5.0622      2.00000
      8       7.1525      2.00000
      9      11.8786      0.00000
     10      15.1916      0.00000
     11      15.9187      0.00000
     12      21.8730      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5268      2.00000
      2      -7.9766      2.00000
      3      -0.2813      2.00000
      4       0.8183      2.00000
      5       2.2401      2.00000
      6       4.5306      2.00000
      7       6.7711      2.00000
      8      10.4400      0.05359
      9      11.4461      0.00000
     10      14.1673      0.00000
     11      17.9338      0.00000
     12      20.9807      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.473  12.580  -0.000   0.001   0.000   0.000  -0.004  -0.001
 12.580  16.705  -0.000   0.001   0.000   0.001  -0.005  -0.001
 -0.000  -0.000  -3.682   0.002   0.004   7.202  -0.003  -0.007
  0.001   0.001   0.002  -3.683   0.002  -0.003   7.203  -0.002
  0.000   0.000   0.004   0.002  -3.678  -0.007  -0.002   7.196
  0.000   0.001   7.202  -0.003  -0.007 -16.183   0.005   0.009
 -0.004  -0.005  -0.003   7.203  -0.002   0.005 -16.180   0.001
 -0.001  -0.001  -0.007  -0.002   7.196   0.009   0.001 -16.173
 total augmentation occupancy for first ion, spin component:           1
  8.716  -3.985   0.001   0.313   0.089  -0.002   0.049   0.014
 -3.985   1.907  -0.006  -0.180  -0.059   0.002  -0.026  -0.008
  0.001  -0.006   1.675  -0.075  -0.243   0.150  -0.016  -0.046
  0.313  -0.180  -0.075   1.875  -0.166  -0.016   0.168  -0.021
  0.089  -0.059  -0.243  -0.166   1.489  -0.046  -0.021   0.112
 -0.002   0.002   0.150  -0.016  -0.046   0.016  -0.002  -0.006
  0.049  -0.026  -0.016   0.168  -0.021  -0.002   0.017  -0.002
  0.014  -0.008  -0.046  -0.021   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0175: real time    0.0175
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0686: real time    0.0686
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.64356  -196.57622  -149.13793    -0.00000     0.00000   -64.89528
  Hartree     0.92793    29.26274    38.88131     0.00000    -0.00000   -15.04713
  E(xc)     -62.05807   -61.58251   -61.55268    -0.00000    -0.00000    -0.12534
  Local      75.01178   -63.75471  -113.88154    -0.00000    -0.00000    72.50799
  n-local   -14.99208   -13.82767   -16.51202    -0.54425    -0.15892     1.03228
  augment    -1.60485    -1.67334    -1.71113     0.00001     0.00000     0.03647
  Kinetic   275.59066   251.97387   264.94953     3.60084     0.87763    -0.26543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.55962     1.14999    18.36336    -0.00000    -0.00000    -6.75644
  in kB     737.92820    80.36378  1283.26993    -0.00000    -0.00000  -472.15393
  external pressure =      700.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.685E+01 -.234E+01 0.214E+02   -.704E+01 0.257E+01 -.231E+02   0.531E+00 0.195E+00 0.196E+00   -.129E-03 0.507E-03 -.254E-03
   -.685E+01 0.234E+01 -.214E+02   0.704E+01 -.257E+01 0.231E+02   -.531E+00 -.195E+00 -.196E+00   0.129E-03 -.507E-03 0.254E-03
   0.685E+01 0.234E+01 0.214E+02   -.704E+01 -.257E+01 -.231E+02   0.531E+00 -.195E+00 0.196E+00   -.129E-03 -.507E-03 -.254E-03
   -.685E+01 -.234E+01 -.214E+02   0.704E+01 0.257E+01 0.231E+02   -.531E+00 0.195E+00 -.196E+00   0.129E-03 0.507E-03 0.254E-03
 -----------------------------------------------------------------------------------------------
   0.129E-10 -.199E-10 0.812E-11   0.178E-14 0.355E-14 -.711E-14   0.111E-15 0.000E+00 0.000E+00   -.516E-13 -.659E-14 -.436E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.17914      1.60564      0.39070         0.343485      0.422340     -1.459685
      1.07912      0.57373      4.28038        -0.343485     -0.422340      1.459685
      1.43740      0.57373      2.97160         0.343485     -0.422340     -1.459685
     -0.17914      1.60564      1.69948        -0.343485      0.422340      1.459685
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.30746246 eV

  energy  without entropy=      -32.30465084  energy(sigma->0) =      -32.30605665
 
 d Force = 0.5068886E-02[ 0.491E-02, 0.522E-02]  d Energy = 0.5068427E-02 0.459E-06
 d Force = 0.4265976E-01[ 0.423E-01, 0.430E-01]  d Ewald  = 0.4265946E-01 0.299E-06


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.005068  1 .order   -0.005069   -0.005225   -0.004913
  (g-gl).g = 0.366E-01      g.g   = 0.531E+00  gl.gl    = 0.470E+00
 g(Force)  = 0.531E+00   g(Stress)= 0.000E+00 ortho     = 0.319E-01
 gamma     =   0.07790
 trial     =   0.00980
 opt step  =   0.03920  (harmonic =   0.16440) maximal distance =0.00233031
 next E    =   -32.346214   (d E  =  -0.04382)


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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.0234: real time    1.0235


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1666: real time    0.1666
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2132: real time    0.2132

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1338919E-01  (-0.7773533E-02)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4068113 magnetization 

 Broyden mixing:
  rms(total) = 0.69952E-02    rms(broyden)= 0.69932E-02
  rms(prec ) = 0.13450E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.48161826
  -Hartree energ DENC   =       -69.02388728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14269957
  PAW double counting   =      1853.44655288    -1856.27798260
  entropy T*S    EENTRO =        -0.00329897
  eigenvalues    EBANDS =         1.94771615
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.32085155 eV

  energy without entropy =      -32.31755258  energy(sigma->0) =      -32.31920206


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1713: real time    0.1713
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2179: real time    0.2179

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.4473574E-05  (-0.1000581E-03)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4068297 magnetization 

 Broyden mixing:
  rms(total) = 0.42759E-02    rms(broyden)= 0.42758E-02
  rms(prec ) = 0.83476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7886
  1.7886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.48161826
  -Hartree energ DENC   =       -69.01997859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14250086
  PAW double counting   =      1852.19362639    -1855.02475063
  entropy T*S    EENTRO =        -0.00329579
  eigenvalues    EBANDS =         1.94369303
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.32085603 eV

  energy without entropy =      -32.31756023  energy(sigma->0) =      -32.31920813


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1746: real time    0.1746
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2204: real time    0.2204

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.4488781E-04  (-0.1084593E-04)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4068271 magnetization 

 Broyden mixing:
  rms(total) = 0.45536E-03    rms(broyden)= 0.45517E-03
  rms(prec ) = 0.99021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5692
  0.9971  2.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.48161826
  -Hartree energ DENC   =       -69.01318472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14203908
  PAW double counting   =      1851.70506141    -1854.53580292
  entropy T*S    EENTRO =        -0.00328969
  eigenvalues    EBANDS =         1.93701699
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.32081114 eV

  energy without entropy =      -32.31752145  energy(sigma->0) =      -32.31916629


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1654: real time    0.1654
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2117: real time    0.2118

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7351566E-06  (-0.1403178E-05)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4068358 magnetization 

 Broyden mixing:
  rms(total) = 0.37674E-03    rms(broyden)= 0.37674E-03
  rms(prec ) = 0.49692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3122
  2.1416  0.8975  0.8975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.48161826
  -Hartree energ DENC   =       -69.01470074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14213437
  PAW double counting   =      1851.70630477    -1854.53707049
  entropy T*S    EENTRO =        -0.00328928
  eigenvalues    EBANDS =         1.93846079
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.32081187 eV

  energy without entropy =      -32.31752259  energy(sigma->0) =      -32.31916723


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1211: real time    0.1212
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1485: real time    0.1486

 eigenvalue-minimisations  :   284
 total energy-change (2. order) : 0.7308142E-07  (-0.1678648E-07)
 number of electron      16.0000002 magnetization 
 augmentation part        0.4068358 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.48161826
  -Hartree energ DENC   =       -69.01509103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14215017
  PAW double counting   =      1851.75829915    -1854.58905937
  entropy T*S    EENTRO =        -0.00328887
  eigenvalues    EBANDS =         1.93882944
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.32081180 eV

  energy without entropy =      -32.31752293  energy(sigma->0) =      -32.31916736


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8309       2 -45.8309       3 -45.8309       4 -45.8309
 
 
 
 E-fermi :  10.3036     XC(G=0): -13.1198     alpha+bet :-17.4857

 Fermi energy:        10.3035973503

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0418      2.00000
      2      -6.4964      2.00000
      3      -1.9723      2.00000
      4       0.4190      2.00000
      5       2.5871      2.00000
      6       5.2169      2.00000
      7       6.6254      2.00000
      8      10.4122      0.12466
      9      11.7012      0.00000
     10      14.5675      0.00000
     11      18.0403      0.00000
     12      20.8991      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4742      2.00000
      2      -5.0094      2.00000
      3      -3.2812      2.00000
      4      -0.6441      2.00000
      5       1.0812      2.00000
      6       1.4790      2.00000
      7       5.0037      2.00000
      8       8.0191      2.00000
      9      11.7068      0.00000
     10      14.7408      0.00000
     11      16.1251      0.00000
     12      21.7608      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7566      2.00000
      2      -8.2654      2.00000
      3      -1.0955      2.00000
      4       0.9668      2.00000
      5       1.8618      2.00000
      6       3.1997      2.00000
      7       5.2602      2.00000
      8       7.4197      2.00000
      9      13.0351      0.00000
     10      13.9052      0.00000
     11      17.1028      0.00000
     12      20.6094      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2363      2.00000
      2      -8.6389      2.00000
      3      -0.2040      2.00000
      4       2.0930      2.00000
      5       3.1439      2.00000
      6       4.9661      2.00000
      7       8.1026      2.00000
      8       9.8772      2.00000
      9      13.5153      0.00000
     10      15.2120      0.00000
     11      17.1681      0.00000
     12      18.4428      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6875      2.00000
      2      -5.3345      2.00000
      3      -3.0549      2.00000
      4      -1.3044      2.00000
      5       0.5186      2.00000
      6       2.6602      2.00000
      7       4.5965      2.00000
      8       7.4702      2.00000
      9      10.8894      0.00000
     10      12.7146      0.00000
     11      19.9612      0.00000
     12      21.2692      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2785      2.00000
      2      -5.7786      2.00000
      3      -2.7451      2.00000
      4      -1.1044      2.00000
      5       0.5708      2.00000
      6       2.5341      2.00000
      7       3.5920      2.00000
      8       5.3148      2.00000
      9      12.9716      0.00000
     10      14.8291      0.00000
     11      19.0517      0.00000
     12      21.9420      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2760      2.00000
      2      -7.6476      2.00000
      3      -2.7717      2.00000
      4       0.7401      2.00000
      5       2.3300      2.00000
      6       3.3467      2.00000
      7       4.3630      2.00000
      8       9.5090      2.00000
      9      10.6091      0.00002
     10      13.9277      0.00000
     11      15.2130      0.00000
     12      22.0860      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1353      2.00000
      2      -6.7082      2.00000
      3      -1.9730      2.00000
      4      -0.0715      2.00000
      5       1.2357      2.00000
      6       3.7984      2.00000
      7       5.4355      2.00000
      8       9.3090      2.00000
      9      10.2119      1.80533
     10      13.8400      0.00000
     11      19.7466      0.00000
     12      21.0482      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6429      2.00000
      2      -5.3482      2.00000
      3      -2.4329      2.00000
      4      -0.4033      2.00000
      5       0.7457      2.00000
      6       3.9671      2.00000
      7       5.2798      2.00000
      8       9.1196      2.00000
      9      10.8176      0.00000
     10      13.4978      0.00000
     11      20.0575      0.00000
     12      21.0750      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6021      2.00000
      2      -4.3039      2.00000
      3      -3.3700      2.00000
      4      -1.1663      2.00000
      5       1.3874      2.00000
      6       2.4819      2.00000
      7       6.4423      2.00000
      8       8.5109      2.00000
      9      11.4857      0.00000
     10      14.0826      0.00000
     11      16.6149      0.00000
     12      22.6007      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4844      2.00000
      2      -4.8490      2.00000
      3      -3.0960      2.00000
      4      -1.8094      2.00000
      5       0.6605      2.00000
      6       1.1656      2.00000
      7       4.5918      2.00000
      8       6.1185      2.00000
      9      13.1488      0.00000
     10      16.6512      0.00000
     11      18.6257      0.00000
     12      20.6678      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1966      2.00000
      2      -5.5205      2.00000
      3      -3.7909      2.00000
      4      -2.1774      2.00000
      5       1.7650      2.00000
      6       2.7316      2.00000
      7       4.9393      2.00000
      8       8.1249      2.00000
      9       9.8398      2.00000
     10      13.6798      0.00000
     11      19.2256      0.00000
     12      21.2287      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7601      2.00000
      2      -7.1331      2.00000
      3      -2.3517      2.00000
      4       2.0124      2.00000
      5       3.4465      2.00000
      6       6.3034      2.00000
      7       7.6801      2.00000
      8       9.5941      2.00000
      9      14.0535      0.00000
     10      15.2609      0.00000
     11      17.9066      0.00000
     12      18.4422      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2304      2.00000
      2      -4.2243      2.00000
      3      -3.3617      2.00000
      4      -0.3248      2.00000
      5       1.6923      2.00000
      6       2.6219      2.00000
      7       5.7627      2.00000
      8       7.5131      2.00000
      9      13.7874      0.00000
     10      15.0804      0.00000
     11      18.4596      0.00000
     12      20.6958      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6997      2.00000
      2      -6.4159      2.00000
      3      -3.4886      2.00000
      4      -0.3939      2.00000
      5       1.6346      2.00000
      6       2.2181      2.00000
      7       5.0920      2.00000
      8       7.1555      2.00000
      9      11.8835      0.00000
     10      15.2169      0.00000
     11      15.8997      0.00000
     12      21.8888      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5228      2.00000
      2      -7.9691      2.00000
      3      -0.2700      2.00000
      4       0.8108      2.00000
      5       2.2173      2.00000
      6       4.5731      2.00000
      7       6.7591      2.00000
      8      10.4317      0.07000
      9      11.4585      0.00000
     10      14.1806      0.00000
     11      17.9225      0.00000
     12      20.9298      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.473  12.580  -0.000   0.001   0.000   0.000  -0.003  -0.001
 12.580  16.705  -0.000   0.001   0.000   0.000  -0.005  -0.001
 -0.000  -0.000  -3.682   0.002   0.004   7.202  -0.003  -0.007
  0.001   0.001   0.002  -3.683   0.002  -0.003   7.202  -0.002
  0.000   0.000   0.004   0.002  -3.678  -0.007  -0.002   7.195
  0.000   0.000   7.202  -0.003  -0.007 -16.183   0.005   0.010
 -0.003  -0.005  -0.003   7.202  -0.002   0.005 -16.180   0.001
 -0.001  -0.001  -0.007  -0.002   7.195   0.010   0.001 -16.172
 total augmentation occupancy for first ion, spin component:           1
  8.711  -3.982   0.003   0.298   0.087  -0.002   0.047   0.014
 -3.982   1.905  -0.007  -0.172  -0.057   0.001  -0.025  -0.008
  0.003  -0.007   1.679  -0.076  -0.244   0.151  -0.017  -0.047
  0.298  -0.172  -0.076   1.869  -0.164  -0.017   0.167  -0.020
  0.087  -0.057  -0.244  -0.164   1.489  -0.047  -0.020   0.112
 -0.002   0.001   0.151  -0.017  -0.047   0.016  -0.002  -0.006
  0.047  -0.025  -0.017   0.167  -0.020  -0.002   0.017  -0.002
  0.014  -0.008  -0.047  -0.020   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0175: real time    0.0176
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0689: real time    0.0690
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.53910  -195.08172  -150.86111     0.00000     0.00000   -64.05416
  Hartree     0.90914    29.43797    38.66802     0.00000    -0.00000   -14.92579
  E(xc)     -62.05389   -61.57448   -61.55377    -0.00000    -0.00000    -0.12398
  Local      74.98500   -65.11896  -112.36438    -0.00000    -0.00000    71.72798
  n-local   -14.98653   -13.81811   -16.53575    -0.54555    -0.15965     1.03655
  augment    -1.60485    -1.67544    -1.70663     0.00001     0.00000     0.03481
  Kinetic   275.53883   251.75535   265.14518     3.59029     0.88073    -0.29500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.57641     1.25243    18.11938    -0.00000    -0.00000    -6.59959
  in kB     739.10125    87.52243  1266.21993    -0.00000    -0.00000  -461.19302
  external pressure =      697.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.664E+01 -.220E+01 0.208E+02   -.686E+01 0.241E+01 -.222E+02   0.471E+00 0.182E+00 0.289E+00   -.880E-04 0.309E-03 -.190E-03
   -.664E+01 0.220E+01 -.208E+02   0.686E+01 -.241E+01 0.222E+02   -.471E+00 -.182E+00 -.289E+00   0.880E-04 -.309E-03 0.190E-03
   0.664E+01 0.220E+01 0.208E+02   -.686E+01 -.241E+01 -.222E+02   0.471E+00 -.182E+00 0.289E+00   -.880E-04 -.309E-03 -.190E-03
   -.664E+01 -.220E+01 -.208E+02   0.686E+01 0.241E+01 0.222E+02   -.471E+00 0.182E+00 -.289E+00   0.880E-04 0.309E-03 0.190E-03
 -----------------------------------------------------------------------------------------------
   0.112E-10 -.193E-10 0.484E-11   0.888E-15 0.311E-14 -.711E-14   0.555E-16 0.000E+00 -.555E-16   0.261E-13 -.160E-14 0.262E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18084      1.60694      0.38895         0.256200      0.390088     -1.172161
      1.07742      0.57243      4.28213        -0.256200     -0.390088      1.172161
      1.43910      0.57243      2.96985         0.256200     -0.390088     -1.172161
     -0.18084      1.60694      1.70123        -0.256200      0.390088      1.172161
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.32081180 eV

  energy  without entropy=      -32.31752293  energy(sigma->0) =      -32.31916736
 
 d Force = 0.1335434E-01[ 0.120E-01, 0.147E-01]  d Energy = 0.1334934E-01 0.500E-05
 d Force = 0.1242248E+00[ 0.121E+00, 0.127E+00]  d Ewald  = 0.1242167E+00 0.809E-05


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.1948: real time    1.1951


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1633: real time    0.1633
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0245: real time    0.0246
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2160: real time    0.2161

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1865993E-01  (-0.3099495E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4066338 magnetization 

 Broyden mixing:
  rms(total) = 0.13790E-01    rms(broyden)= 0.13785E-01
  rms(prec ) = 0.26686E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71344632
  -Hartree energ DENC   =       -68.92126361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13708943
  PAW double counting   =      1851.80663804    -1854.63739077
  entropy T*S    EENTRO =        -0.00441295
  eigenvalues    EBANDS =         2.06434742
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.33947180 eV

  energy without entropy =      -32.33505885  energy(sigma->0) =      -32.33726532


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0250
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1760: real time    0.1762
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2224: real time    0.2226

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2061073E-04  (-0.3968739E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4066840 magnetization 

 Broyden mixing:
  rms(total) = 0.84531E-02    rms(broyden)= 0.84527E-02
  rms(prec ) = 0.16555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8073
  1.8073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71344632
  -Hartree energ DENC   =       -68.91493608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13680485
  PAW double counting   =      1849.48130020    -1852.31149381
  entropy T*S    EENTRO =        -0.00440369
  eigenvalues    EBANDS =         2.05771547
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.33949241 eV

  energy without entropy =      -32.33508872  energy(sigma->0) =      -32.33729056


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1711: real time    0.1711
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2170: real time    0.2171

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1748175E-03  (-0.4299635E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4066709 magnetization 

 Broyden mixing:
  rms(total) = 0.92061E-03    rms(broyden)= 0.92023E-03
  rms(prec ) = 0.20237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5688
  1.0003  2.1373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71344632
  -Hartree energ DENC   =       -68.90510659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13617525
  PAW double counting   =      1848.58072628    -1851.41030376
  entropy T*S    EENTRO =        -0.00438603
  eigenvalues    EBANDS =         2.04805662
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.33931759 eV

  energy without entropy =      -32.33493156  energy(sigma->0) =      -32.33712458


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1811: real time    0.1811
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2281: real time    0.2281

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.2637665E-05  (-0.5572353E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4066871 magnetization 

 Broyden mixing:
  rms(total) = 0.74830E-03    rms(broyden)= 0.74829E-03
  rms(prec ) = 0.98883E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3198
  2.1410  0.9091  0.9091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71344632
  -Hartree energ DENC   =       -68.90773266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13633440
  PAW double counting   =      1848.59388727    -1851.42350011
  entropy T*S    EENTRO =        -0.00438568
  eigenvalues    EBANDS =         2.05055591
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.33932023 eV

  energy without entropy =      -32.33493455  energy(sigma->0) =      -32.33712739


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0259
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1318: real time    0.1318
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1606: real time    0.1606

 eigenvalue-minimisations  :   300
 total energy-change (2. order) : 0.1477305E-06  (-0.6856083E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4066871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71344632
  -Hartree energ DENC   =       -68.90839046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13635719
  PAW double counting   =      1848.70119880    -1851.53079481
  entropy T*S    EENTRO =        -0.00438486
  eigenvalues    EBANDS =         2.05117341
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.33932008 eV

  energy without entropy =      -32.33493522  energy(sigma->0) =      -32.33712765


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8255       2 -45.8255       3 -45.8255       4 -45.8255
 
 
 
 E-fermi :  10.3028     XC(G=0): -13.1205     alpha+bet :-17.4857

 Fermi energy:        10.3027579871

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0344      2.00000
      2      -6.4819      2.00000
      3      -1.9286      2.00000
      4       0.3769      2.00000
      5       2.5283      2.00000
      6       5.2801      2.00000
      7       6.6621      2.00000
      8      10.3993      0.17198
      9      11.7186      0.00000
     10      14.5738      0.00000
     11      17.9839      0.00000
     12      20.8546      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4609      2.00000
      2      -4.9947      2.00000
      3      -3.2938      2.00000
      4      -0.6014      2.00000
      5       1.0465      2.00000
      6       1.4571      2.00000
      7       5.0698      2.00000
      8       7.9958      2.00000
      9      11.7266      0.00000
     10      14.7970      0.00000
     11      16.0947      0.00000
     12      21.7633      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7469      2.00000
      2      -8.2493      2.00000
      3      -1.1224      2.00000
      4       0.9294      2.00000
      5       1.9133      2.00000
      6       3.2834      2.00000
      7       5.2148      2.00000
      8       7.3695      2.00000
      9      13.0985      0.00000
     10      13.9721      0.00000
     11      17.1066      0.00000
     12      20.6069      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2286      2.00000
      2      -8.6251      2.00000
      3      -0.1603      2.00000
      4       2.0402      2.00000
      5       3.0867      2.00000
      6       5.0690      2.00000
      7       8.0758      2.00000
      8       9.8284      2.00000
      9      13.5919      0.00000
     10      15.2361      0.00000
     11      17.1697      0.00000
     12      18.3992      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6742      2.00000
      2      -5.3241      2.00000
      3      -3.0751      2.00000
      4      -1.3219      2.00000
      5       0.5681      2.00000
      6       2.7015      2.00000
      7       4.5963      2.00000
      8       7.4718      2.00000
      9      10.8769      0.00000
     10      12.7098      0.00000
     11      19.9335      0.00000
     12      21.3967      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2559      2.00000
      2      -5.7727      2.00000
      3      -2.7667      2.00000
      4      -1.1324      2.00000
      5       0.6391      2.00000
      6       2.5397      2.00000
      7       3.6090      2.00000
      8       5.2789      2.00000
      9      13.0412      0.00000
     10      14.8929      0.00000
     11      19.0123      0.00000
     12      21.8833      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2639      2.00000
      2      -7.6317      2.00000
      3      -2.7948      2.00000
      4       0.7864      2.00000
      5       2.2750      2.00000
      6       3.3581      2.00000
      7       4.4069      2.00000
      8       9.5119      2.00000
      9      10.5903      0.00005
     10      13.9518      0.00000
     11      15.2519      0.00000
     12      22.0632      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1271      2.00000
      2      -6.6909      2.00000
      3      -1.9897      2.00000
      4      -0.0820      2.00000
      5       1.2428      2.00000
      6       3.8750      2.00000
      7       5.4204      2.00000
      8       9.3054      2.00000
      9      10.2272      1.71488
     10      13.8388      0.00000
     11      19.7428      0.00000
     12      21.0242      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6348      2.00000
      2      -5.3307      2.00000
      3      -2.4353      2.00000
      4      -0.3886      2.00000
      5       0.7078      2.00000
      6       4.0301      2.00000
      7       5.2904      2.00000
      8       9.1234      2.00000
      9      10.8050      0.00000
     10      13.5020      0.00000
     11      19.9639      0.00000
     12      21.1833      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5921      2.00000
      2      -4.2802      2.00000
      3      -3.3644      2.00000
      4      -1.1628      2.00000
      5       1.3857      2.00000
      6       2.4208      2.00000
      7       6.5249      2.00000
      8       8.5453      2.00000
      9      11.4319      0.00000
     10      14.0956      0.00000
     11      16.6292      0.00000
     12      22.6926      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4694      2.00000
      2      -4.8120      2.00000
      3      -3.1308      2.00000
      4      -1.8228      2.00000
      5       0.6572      2.00000
      6       1.1863      2.00000
      7       4.5774      2.00000
      8       6.1815      2.00000
      9      13.2120      0.00000
     10      16.6827      0.00000
     11      18.5582      0.00000
     12      20.6996      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1851      2.00000
      2      -5.4901      2.00000
      3      -3.8164      2.00000
      4      -2.2004      2.00000
      5       1.7880      2.00000
      6       2.7872      2.00000
      7       4.9505      2.00000
      8       8.1045      2.00000
      9       9.8690      2.00000
     10      13.6619      0.00000
     11      19.2967      0.00000
     12      21.1420      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7528      2.00000
      2      -7.1188      2.00000
      3      -2.3108      2.00000
      4       1.9582      2.00000
      5       3.3776      2.00000
      6       6.3954      2.00000
      7       7.7095      2.00000
      8       9.5668      2.00000
      9      14.1069      0.00000
     10      15.2476      0.00000
     11      17.8841      0.00000
     12      18.3950      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2214      2.00000
      2      -4.2085      2.00000
      3      -3.3230      2.00000
      4      -0.3607      2.00000
      5       1.6374      2.00000
      6       2.6394      2.00000
      7       5.7656      2.00000
      8       7.5946      2.00000
      9      13.8076      0.00000
     10      15.0653      0.00000
     11      18.4397      0.00000
     12      20.6438      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6844      2.00000
      2      -6.3975      2.00000
      3      -3.5137      2.00000
      4      -0.3614      2.00000
      5       1.5833      2.00000
      6       2.2282      2.00000
      7       5.1536      2.00000
      8       7.1611      2.00000
      9      11.8926      0.00000
     10      15.2665      0.00000
     11      15.8620      0.00000
     12      21.9074      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5151      2.00000
      2      -7.9548      2.00000
      3      -0.2496      2.00000
      4       0.7978      2.00000
      5       2.1702      2.00000
      6       4.6592      2.00000
      7       6.7355      2.00000
      8      10.4148      0.11309
      9      11.4828      0.00000
     10      14.2059      0.00000
     11      17.8996      0.00000
     12      20.8270      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579  -0.000   0.000   0.000   0.000  -0.003  -0.001
 12.579  16.704  -0.000   0.001   0.000   0.000  -0.004  -0.001
 -0.000  -0.000  -3.682   0.002   0.005   7.202  -0.003  -0.007
  0.000   0.001   0.002  -3.682   0.001  -0.003   7.201  -0.001
  0.000   0.000   0.005   0.001  -3.678  -0.007  -0.001   7.195
  0.000   0.000   7.202  -0.003  -0.007 -16.184   0.005   0.010
 -0.003  -0.004  -0.003   7.201  -0.001   0.005 -16.178   0.000
 -0.001  -0.001  -0.007  -0.001   7.195   0.010   0.000 -16.172
 total augmentation occupancy for first ion, spin component:           1
  8.700  -3.976   0.007   0.269   0.083  -0.001   0.043   0.013
 -3.976   1.902  -0.009  -0.158  -0.053   0.001  -0.022  -0.007
  0.007  -0.009   1.687  -0.080  -0.248   0.152  -0.017  -0.047
  0.269  -0.158  -0.080   1.859  -0.158  -0.017   0.166  -0.020
  0.083  -0.053  -0.248  -0.158   1.488  -0.047  -0.020   0.112
 -0.001   0.001   0.152  -0.017  -0.047   0.016  -0.002  -0.006
  0.043  -0.022  -0.017   0.166  -0.020  -0.002   0.017  -0.002
  0.013  -0.007  -0.047  -0.020   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0181: real time    0.0181
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0698: real time    0.0698
    FORCOR:  cpu time    0.0258: real time    0.0258
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.32358  -192.10664  -154.28352    -0.00000     0.00000   -62.34672
  Hartree     0.87781    29.78736    38.24324     0.00000    -0.00000   -14.68093
  E(xc)     -62.04610   -61.55908   -61.55652    -0.00000    -0.00000    -0.12128
  Local      74.91576   -67.83391  -109.33733    -0.00000    -0.00000    70.14430
  n-local   -14.97405   -13.79732   -16.58287    -0.54404    -0.16016     1.04395
  augment    -1.60488    -1.67974    -1.69793     0.00001    -0.00000     0.03150
  Kinetic   275.43486   251.33010   265.54804     3.53200     0.87900    -0.35311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.60763     1.46858    17.66093    -0.00000    -0.00000    -6.28228
  in kB     741.28292   102.62771  1234.18269    -0.00000    -0.00000  -439.01871
  external pressure =      692.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.621E+01 -.191E+01 0.194E+02   -.647E+01 0.208E+01 -.205E+02   0.356E+00 0.160E+00 0.474E+00   -.175E-03 0.619E-03 -.380E-03
   -.621E+01 0.191E+01 -.194E+02   0.647E+01 -.208E+01 0.205E+02   -.356E+00 -.160E+00 -.474E+00   0.175E-03 -.619E-03 0.380E-03
   0.621E+01 0.191E+01 0.194E+02   -.647E+01 -.208E+01 -.205E+02   0.356E+00 -.160E+00 0.474E+00   -.175E-03 -.619E-03 -.380E-03
   -.621E+01 -.191E+01 -.194E+02   0.647E+01 0.208E+01 0.205E+02   -.356E+00 0.160E+00 -.474E+00   0.175E-03 0.619E-03 0.380E-03
 -----------------------------------------------------------------------------------------------
   0.122E-10 -.198E-10 0.670E-11   0.888E-15 0.355E-14 -.355E-14   0.000E+00 0.000E+00 0.555E-16   -.190E-13 0.961E-14 -.192E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18423      1.60956      0.38546         0.089473      0.327155     -0.609233
      1.07403      0.56981      4.28562        -0.089473     -0.327155      0.609233
      1.44249      0.56981      2.96636         0.089473     -0.327155     -0.609233
     -0.18423      1.60956      1.70472        -0.089473      0.327155      0.609233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.33932008 eV

  energy  without entropy=      -32.33493522  energy(sigma->0) =      -32.33712765
 
 d Force = 0.1854403E-01[ 0.131E-01, 0.239E-01]  d Energy = 0.1850828E-01 0.358E-04
 d Force = 0.2318940E+00[ 0.221E+00, 0.243E+00]  d Ewald  = 0.2318281E+00 0.659E-04


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


    POTLOK:  cpu time    0.0268: real time    0.0268


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




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


    WAVPRE:  cpu time    0.0058: real time    0.0058
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    1.2275: real time    1.2279


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1703: real time    0.1703
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2175: real time    0.2175

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6228673E-02  (-0.1232119E+00)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4063037 magnetization 

 Broyden mixing:
  rms(total) = 0.26994E-01    rms(broyden)= 0.26985E-01
  rms(prec ) = 0.52749E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.11340982
  -Hartree energ DENC   =       -68.72825218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12669887
  PAW double counting   =      1848.79488492    -1851.62446471
  entropy T*S    EENTRO =        -0.00695800
  eigenvalues    EBANDS =         2.27698505
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34554890 eV

  energy without entropy =      -32.33859090  energy(sigma->0) =      -32.34206990


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1763: real time    0.1763
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2227: real time    0.2227

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1067625E-03  (-0.1574611E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4064581 magnetization 

 Broyden mixing:
  rms(total) = 0.16619E-01    rms(broyden)= 0.16618E-01
  rms(prec ) = 0.32688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8464
  1.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.11340982
  -Hartree energ DENC   =       -68.72166862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12658338
  PAW double counting   =      1844.87473503    -1847.70338567
  entropy T*S    EENTRO =        -0.00693161
  eigenvalues    EBANDS =         2.26945468
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34565566 eV

  energy without entropy =      -32.33872405  energy(sigma->0) =      -32.34218986


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0242: real time    0.0242
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1759: real time    0.1759
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2218: real time    0.2218

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.6738122E-03  (-0.1699755E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4064000 magnetization 

 Broyden mixing:
  rms(total) = 0.19072E-02    rms(broyden)= 0.19064E-02
  rms(prec ) = 0.42499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5684
  1.0048  2.1321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.11340982
  -Hartree energ DENC   =       -68.71697951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12648784
  PAW double counting   =      1843.43417346    -1846.26217236
  entropy T*S    EENTRO =        -0.00688151
  eigenvalues    EBANDS =         2.26483309
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34498185 eV

  energy without entropy =      -32.33810034  energy(sigma->0) =      -32.34154110


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1777: real time    0.1777
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0263: real time    0.0263
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2329: real time    0.2329

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.8503857E-05  (-0.2209374E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4064288 magnetization 

 Broyden mixing:
  rms(total) = 0.15054E-02    rms(broyden)= 0.15054E-02
  rms(prec ) = 0.20036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3418
  2.1459  0.9397  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.11340982
  -Hartree energ DENC   =       -68.72036452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12666087
  PAW double counting   =      1843.49032765    -1846.31833591
  entropy T*S    EENTRO =        -0.00688333
  eigenvalues    EBANDS =         2.26804774
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34499036 eV

  energy without entropy =      -32.33810703  energy(sigma->0) =      -32.34154869


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0242: real time    0.0242
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1704: real time    0.1704
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1973: real time    0.1973

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.2053039E-06  (-0.3255363E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4064288 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -666.11340982
  -Hartree energ DENC   =       -68.72128729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12667687
  PAW double counting   =      1843.73203555    -1846.55998863
  entropy T*S    EENTRO =        -0.00688210
  eigenvalues    EBANDS =         2.26889831
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34499015 eV

  energy without entropy =      -32.33810805  energy(sigma->0) =      -32.34154910


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8161       2 -45.8161       3 -45.8161       4 -45.8161
 
 
 
 E-fermi :  10.2972     XC(G=0): -13.1217     alpha+bet :-17.4857

 Fermi energy:        10.2971901833

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0206      2.00000
      2      -6.4563      2.00000
      3      -1.8393      2.00000
      4       0.2925      2.00000
      5       2.4084      2.00000
      6       5.3961      2.00000
      7       6.7480      2.00000
      8      10.3686      0.31289
      9      11.7521      0.00000
     10      14.5868      0.00000
     11      17.8615      0.00000
     12      20.7450      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4359      2.00000
      2      -4.9713      2.00000
      3      -3.3179      2.00000
      4      -0.5135      2.00000
      5       0.9723      2.00000
      6       1.4160      2.00000
      7       5.2068      2.00000
      8       7.9466      2.00000
      9      11.7646      0.00000
     10      14.9090      0.00000
     11      16.0316      0.00000
     12      21.7598      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7287      2.00000
      2      -8.2190      2.00000
      3      -1.1781      2.00000
      4       0.8505      2.00000
      5       2.0170      2.00000
      6       3.4532      2.00000
      7       5.1268      2.00000
      8       7.2719      2.00000
      9      13.2205      0.00000
     10      14.0960      0.00000
     11      17.1219      0.00000
     12      20.6031      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2140      2.00000
      2      -8.5995      2.00000
      3      -0.0730      2.00000
      4       1.9334      2.00000
      5       2.9693      2.00000
      6       5.2750      2.00000
      7       8.0225      2.00000
      8       9.7346      2.00000
      9      13.7395      0.00000
     10      15.2692      0.00000
     11      17.1820      0.00000
     12      18.3130      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6505      2.00000
      2      -5.3070      2.00000
      3      -3.1175      2.00000
      4      -1.3568      2.00000
      5       0.6728      2.00000
      6       2.7894      2.00000
      7       4.5949      2.00000
      8       7.4709      2.00000
      9      10.8509      0.00000
     10      12.7011      0.00000
     11      19.8675      0.00000
     12      21.5973      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2132      2.00000
      2      -5.7644      2.00000
      3      -2.8103      2.00000
      4      -1.1888      2.00000
      5       0.7774      2.00000
      6       2.5422      2.00000
      7       3.6560      2.00000
      8       5.2071      2.00000
      9      13.1777      0.00000
     10      15.0185      0.00000
     11      18.9250      0.00000
     12      21.7596      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2413      2.00000
      2      -7.6021      2.00000
      3      -2.8415      2.00000
      4       0.8770      2.00000
      5       2.1623      2.00000
      6       3.3667      2.00000
      7       4.5161      2.00000
      8       9.5093      2.00000
      9      10.5592      0.00021
     10      13.9829      0.00000
     11      15.3443      0.00000
     12      21.9956      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1123      2.00000
      2      -6.6595      2.00000
      3      -2.0245      2.00000
      4      -0.1098      2.00000
      5       1.2651      2.00000
      6       4.0335      2.00000
      7       5.3890      2.00000
      8       9.2983      2.00000
      9      10.2557      1.44256
     10      13.8332      0.00000
     11      19.6687      0.00000
     12      20.9842      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6200      2.00000
      2      -5.3007      2.00000
      3      -2.4425      2.00000
      4      -0.3536      2.00000
      5       0.6310      2.00000
      6       4.1563      2.00000
      7       5.3151      2.00000
      8       9.1268      2.00000
      9      10.7785      0.00000
     10      13.5118      0.00000
     11      19.7512      0.00000
     12      21.3853      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5735      2.00000
      2      -4.2464      2.00000
      3      -3.3465      2.00000
      4      -1.1510      2.00000
      5       1.3796      2.00000
      6       2.2977      2.00000
      7       6.6953      2.00000
      8       8.6099      2.00000
      9      11.3262      0.00000
     10      14.1172      0.00000
     11      16.6591      0.00000
     12      22.8029      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4413      2.00000
      2      -4.7432      2.00000
      3      -3.1996      2.00000
      4      -1.8507      2.00000
      5       0.6516      2.00000
      6       1.2283      2.00000
      7       4.5477      2.00000
      8       6.3152      2.00000
      9      13.3386      0.00000
     10      16.7431      0.00000
     11      18.4053      0.00000
     12      20.7481      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1654      2.00000
      2      -5.4331      2.00000
      3      -3.8667      2.00000
      4      -2.2469      2.00000
      5       1.8375      2.00000
      6       2.9005      2.00000
      7       4.9747      2.00000
      8       8.0656      2.00000
      9       9.9251      2.00000
     10      13.6235      0.00000
     11      19.4045      0.00000
     12      20.9436      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7391      2.00000
      2      -7.0930      2.00000
      3      -2.2276      2.00000
      4       1.8488      2.00000
      5       3.2382      2.00000
      6       6.5665      2.00000
      7       7.7805      2.00000
      8       9.5087      2.00000
      9      14.2138      0.00000
     10      15.2169      0.00000
     11      17.8281      0.00000
     12      18.3136      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2045      2.00000
      2      -4.1930      2.00000
      3      -3.2318      2.00000
      4      -0.4326      2.00000
      5       1.5267      2.00000
      6       2.6707      2.00000
      7       5.7672      2.00000
      8       7.7658      2.00000
      9      13.8478      0.00000
     10      15.0319      0.00000
     11      18.3930      0.00000
     12      20.5277      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6557      2.00000
      2      -6.3642      2.00000
      3      -3.5632      2.00000
      4      -0.2982      2.00000
      5       1.4800      2.00000
      6       2.2477      2.00000
      7       5.2841      2.00000
      8       7.1708      2.00000
      9      11.9086      0.00000
     10      15.3572      0.00000
     11      15.7931      0.00000
     12      21.8885      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5006      2.00000
      2      -7.9284      2.00000
      3      -0.2191      2.00000
      4       0.7822      2.00000
      5       2.0717      2.00000
      6       4.8340      2.00000
      7       6.6907      2.00000
      8      10.3795      0.24434
      9      11.5290      0.00000
     10      14.2503      0.00000
     11      17.8521      0.00000
     12      20.6199      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.471  12.578   0.000   0.000   0.000   0.000  -0.001  -0.001
 12.578  16.703   0.000   0.000   0.000   0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.203  -0.004  -0.007
  0.000   0.000   0.002  -3.681   0.001  -0.004   7.199  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.195
  0.000   0.000   7.203  -0.004  -0.007 -16.184   0.006   0.011
 -0.001  -0.002  -0.004   7.199  -0.001   0.006 -16.175  -0.001
 -0.001  -0.001  -0.007  -0.001   7.195   0.011  -0.001 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.683  -3.966   0.015   0.214   0.074   0.001   0.035   0.012
 -3.966   1.897  -0.013  -0.130  -0.046   0.000  -0.018  -0.006
  0.015  -0.013   1.703  -0.087  -0.255   0.155  -0.018  -0.048
  0.214  -0.130  -0.087   1.838  -0.147  -0.018   0.162  -0.018
  0.074  -0.046  -0.255  -0.147   1.488  -0.048  -0.018   0.112
  0.001   0.000   0.155  -0.018  -0.048   0.016  -0.002  -0.006
  0.035  -0.018  -0.018   0.162  -0.018  -0.002   0.017  -0.002
  0.012  -0.006  -0.048  -0.018   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0180: real time    0.0180
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0698: real time    0.0698
    FORCOR:  cpu time    0.0258: real time    0.0258
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -318.86114  -186.22020  -161.03238     0.00000     0.00000   -58.83744
  Hartree     0.83948    30.48053    37.40118     0.00000     0.00000   -14.18196
  E(xc)     -62.03282   -61.53094   -61.56432    -0.00000    -0.00000    -0.11606
  Local      74.71197   -73.20237  -103.31561    -0.00000    -0.00000    66.88512
  n-local   -14.94429   -13.74942   -16.67596    -0.52077    -0.15626     1.05400
  augment    -1.60512    -1.68874    -1.68168     0.00001     0.00000     0.02495
  Kinetic   275.22347   250.52746   266.39688     3.23730     0.83443    -0.46716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.65937     1.94412    16.85593    -0.00000    -0.00000    -5.63856
  in kB     744.89884   135.85937  1177.92769    -0.00000    -0.00000  -394.03457
  external pressure =      686.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.528E+01 -.129E+01 0.169E+02   -.564E+01 0.137E+01 -.173E+02   0.150E+00 0.127E+00 0.839E+00   -.253E-03 0.109E-02 -.838E-03
   -.528E+01 0.129E+01 -.169E+02   0.564E+01 -.137E+01 0.173E+02   -.150E+00 -.127E+00 -.839E+00   0.253E-03 -.109E-02 0.838E-03
   0.528E+01 0.129E+01 0.169E+02   -.564E+01 -.137E+01 -.173E+02   0.150E+00 -.127E+00 0.839E+00   -.253E-03 -.109E-02 -.838E-03
   -.528E+01 -.129E+01 -.169E+02   0.564E+01 0.137E+01 0.173E+02   -.150E+00 0.127E+00 -.839E+00   0.253E-03 0.109E-02 0.838E-03
 -----------------------------------------------------------------------------------------------
   0.121E-10 -.199E-10 0.637E-11   0.000E+00 0.355E-14 -.711E-14   0.278E-16 0.000E+00 0.000E+00   -.193E-14 0.301E-14 0.266E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19100      1.61478      0.37847        -0.212892      0.211991      0.467326
      1.06726      0.56459      4.29261         0.212892     -0.211991     -0.467326
      1.44926      0.56459      2.95937        -0.212892     -0.211991      0.467326
     -0.19100      1.61478      1.71171         0.212892      0.211991     -0.467326
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.34499015 eV

  energy  without entropy=      -32.33810805  energy(sigma->0) =      -32.34154910
 
 d Force = 0.5944258E-02[-0.144E-01, 0.263E-01]  d Energy = 0.5670069E-02 0.274E-03
 d Force = 0.4004827E+00[ 0.359E+00, 0.442E+00]  d Ewald  = 0.3999635E+00 0.519E-03


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


    POTLOK:  cpu time    0.0268: real time    0.0268


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    1.2757: real time    1.2757


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1631: real time    0.1632
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2094: real time    0.2094

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2704515E-02  (-0.1538647E-01)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4065091 magnetization 

 Broyden mixing:
  rms(total) = 0.95913E-02    rms(broyden)= 0.95881E-02
  rms(prec ) = 0.18699E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98126711
  -Hartree energ DENC   =       -68.78055569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12976048
  PAW double counting   =      1843.92249220    -1846.75041128
  entropy T*S    EENTRO =        -0.00596300
  eigenvalues    EBANDS =         2.18928256
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34769487 eV

  energy without entropy =      -32.34173187  energy(sigma->0) =      -32.34471337


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1786: real time    0.1786
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2247: real time    0.2247

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.5452038E-05  (-0.1896106E-03)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4065118 magnetization 

 Broyden mixing:
  rms(total) = 0.58212E-02    rms(broyden)= 0.58209E-02
  rms(prec ) = 0.11483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7150
  1.7150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98126711
  -Hartree energ DENC   =       -68.78057163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12960334
  PAW double counting   =      1845.52321302    -1848.35127865
  entropy T*S    EENTRO =        -0.00597367
  eigenvalues    EBANDS =         2.18960740
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34770032 eV

  energy without entropy =      -32.34172666  energy(sigma->0) =      -32.34471349


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1758: real time    0.1758
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2220: real time    0.2220

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.8325410E-04  (-0.1986212E-04)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4065254 magnetization 

 Broyden mixing:
  rms(total) = 0.60459E-03    rms(broyden)= 0.60429E-03
  rms(prec ) = 0.12401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  1.0084  2.1249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98126711
  -Hartree energ DENC   =       -68.78538034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12986611
  PAW double counting   =      1845.77577532    -1848.60416614
  entropy T*S    EENTRO =        -0.00598816
  eigenvalues    EBANDS =         2.19457629
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34761707 eV

  energy without entropy =      -32.34162891  energy(sigma->0) =      -32.34462299


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0243: real time    0.0243
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1808: real time    0.1808
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2268: real time    0.2268

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1705356E-05  (-0.2621551E-05)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4065153 magnetization 

 Broyden mixing:
  rms(total) = 0.52896E-03    rms(broyden)= 0.52895E-03
  rms(prec ) = 0.70696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2967
  2.1165  0.8869  0.8869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98126711
  -Hartree energ DENC   =       -68.78398192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12978566
  PAW double counting   =      1845.76514421    -1848.59352742
  entropy T*S    EENTRO =        -0.00598842
  eigenvalues    EBANDS =         2.19324927
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34761878 eV

  energy without entropy =      -32.34163036  energy(sigma->0) =      -32.34462457


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1260: real time    0.1260
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1539: real time    0.1539

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1207343E-07  (-0.2931673E-07)
 number of electron      16.0000001 magnetization 
 augmentation part        0.4065153 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98126711
  -Hartree energ DENC   =       -68.78361006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12977500
  PAW double counting   =      1845.65019332    -1848.47858591
  entropy T*S    EENTRO =        -0.00598884
  eigenvalues    EBANDS =         2.19289785
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34761879 eV

  energy without entropy =      -32.34162995  energy(sigma->0) =      -32.34462437


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8193       2 -45.8193       3 -45.8193       4 -45.8193
 
 
 
 E-fermi :  10.2997     XC(G=0): -13.1213     alpha+bet :-17.4857

 Fermi energy:        10.2996996321

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0253      2.00000
      2      -6.4648      2.00000
      3      -1.8711      2.00000
      4       0.3225      2.00000
      5       2.4511      2.00000
      6       5.3567      2.00000
      7       6.7155      2.00000
      8      10.3801      0.25545
      9      11.7405      0.00000
     10      14.5822      0.00000
     11      17.9061      0.00000
     12      20.7860      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4445      2.00000
      2      -4.9787      2.00000
      3      -3.3095      2.00000
      4      -0.5449      2.00000
      5       0.9993      2.00000
      6       1.4301      2.00000
      7       5.1576      2.00000
      8       7.9643      2.00000
      9      11.7513      0.00000
     10      14.8695      0.00000
     11      16.0541      0.00000
     12      21.7624      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7349      2.00000
      2      -8.2294      2.00000
      3      -1.1581      2.00000
      4       0.8789      2.00000
      5       1.9802      2.00000
      6       3.3928      2.00000
      7       5.1575      2.00000
      8       7.3061      2.00000
      9      13.1780      0.00000
     10      14.0537      0.00000
     11      17.1152      0.00000
     12      20.6042      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2190      2.00000
      2      -8.6083      2.00000
      3      -0.1039      2.00000
      4       1.9714      2.00000
      5       3.0113      2.00000
      6       5.2021      2.00000
      7       8.0413      2.00000
      8       9.7673      2.00000
      9      13.6881      0.00000
     10      15.2598      0.00000
     11      17.1763      0.00000
     12      18.3432      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6584      2.00000
      2      -5.3126      2.00000
      3      -3.1022      2.00000
      4      -1.3445      2.00000
      5       0.6350      2.00000
      6       2.7575      2.00000
      7       4.5955      2.00000
      8       7.4718      2.00000
      9      10.8602      0.00000
     10      12.7041      0.00000
     11      19.8925      0.00000
     12      21.5355      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2279      2.00000
      2      -5.7669      2.00000
      3      -2.7948      2.00000
      4      -1.1688      2.00000
      5       0.7283      2.00000
      6       2.5425      2.00000
      7       3.6374      2.00000
      8       5.2325      2.00000
      9      13.1298      0.00000
     10      14.9743      0.00000
     11      18.9570      0.00000
     12      21.8042      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2490      2.00000
      2      -7.6122      2.00000
      3      -2.8249      2.00000
      4       0.8452      2.00000
      5       2.2026      2.00000
      6       3.3656      2.00000
      7       4.4745      2.00000
      8       9.5116      2.00000
      9      10.5690      0.00014
     10      13.9744      0.00000
     11      15.3095      0.00000
     12      22.0229      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1173      2.00000
      2      -6.6701      2.00000
      3      -2.0121      2.00000
      4      -0.0989      2.00000
      5       1.2559      2.00000
      6       3.9767      2.00000
      7       5.4003      2.00000
      8       9.3008      2.00000
      9      10.2459      1.55340
     10      13.8356      0.00000
     11      19.7045      0.00000
     12      20.9966      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6250      2.00000
      2      -5.3106      2.00000
      3      -2.4396      2.00000
      4      -0.3669      2.00000
      5       0.6583      2.00000
      6       4.1117      2.00000
      7       5.3057      2.00000
      8       9.1262      2.00000
      9      10.7880      0.00000
     10      13.5081      0.00000
     11      19.8295      0.00000
     12      21.3170      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5799      2.00000
      2      -4.2564      2.00000
      3      -3.3538      2.00000
      4      -1.1559      2.00000
      5       1.3821      2.00000
      6       2.3414      2.00000
      7       6.6341      2.00000
      8       8.5878      2.00000
      9      11.3632      0.00000
     10      14.1102      0.00000
     11      16.6483      0.00000
     12      22.7794      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4509      2.00000
      2      -4.7666      2.00000
      3      -3.1755      2.00000
      4      -1.8407      2.00000
      5       0.6534      2.00000
      6       1.2134      2.00000
      7       4.5583      2.00000
      8       6.2667      2.00000
      9      13.2938      0.00000
     10      16.7221      0.00000
     11      18.4619      0.00000
     12      20.7336      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1718      2.00000
      2      -5.4527      2.00000
      3      -3.8490      2.00000
      4      -2.2305      2.00000
      5       1.8194      2.00000
      6       2.8601      2.00000
      7       4.9658      2.00000
      8       8.0791      2.00000
      9       9.9056      2.00000
     10      13.6374      0.00000
     11      19.3718      0.00000
     12      21.0174      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7438      2.00000
      2      -7.1017      2.00000
      3      -2.2572      2.00000
      4       1.8877      2.00000
      5       3.2878      2.00000
      6       6.5082      2.00000
      7       7.7532      2.00000
      8       9.5297      2.00000
      9      14.1761      0.00000
     10      15.2284      0.00000
     11      17.8498      0.00000
     12      18.3401      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2103      2.00000
      2      -4.1964      2.00000
      3      -3.2659      2.00000
      4      -0.4071      2.00000
      5       1.5660      2.00000
      6       2.6602      2.00000
      7       5.7673      2.00000
      8       7.7039      2.00000
      9      13.8336      0.00000
     10      15.0442      0.00000
     11      18.4106      0.00000
     12      20.5701      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6655      2.00000
      2      -6.3754      2.00000
      3      -3.5459      2.00000
      4      -0.3202      2.00000
      5       1.5165      2.00000
      6       2.2410      2.00000
      7       5.2368      2.00000
      8       7.1676      2.00000
      9      11.9032      0.00000
     10      15.3272      0.00000
     11      15.8157      0.00000
     12      21.9041      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5056      2.00000
      2      -7.9374      2.00000
      3      -0.2283      2.00000
      4       0.7861      2.00000
      5       2.1072      2.00000
      6       4.7718      2.00000
      7       6.7062      2.00000
      8      10.3922      0.19101
      9      11.5130      0.00000
     10      14.2355      0.00000
     11      17.8691      0.00000
     12      20.6932      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579  -0.000   0.000   0.000   0.000  -0.002  -0.001
 12.579  16.703  -0.000   0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.000  -3.682   0.002   0.005   7.203  -0.003  -0.007
  0.000   0.000   0.002  -3.681   0.001  -0.003   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.195
  0.000   0.000   7.203  -0.003  -0.007 -16.184   0.005   0.010
 -0.002  -0.002  -0.003   7.200  -0.001   0.005 -16.176  -0.000
 -0.001  -0.001  -0.007  -0.001   7.195   0.010  -0.000 -16.172
 total augmentation occupancy for first ion, spin component:           1
  8.689  -3.970   0.012   0.233   0.077  -0.000   0.037   0.012
 -3.970   1.899  -0.011  -0.139  -0.048   0.001  -0.020  -0.007
  0.012  -0.011   1.697  -0.084  -0.252   0.154  -0.018  -0.048
  0.233  -0.139  -0.084   1.845  -0.151  -0.018   0.164  -0.019
  0.077  -0.048  -0.252  -0.151   1.488  -0.048  -0.019   0.112
 -0.000   0.001   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.037  -0.020  -0.018   0.164  -0.019  -0.002   0.017  -0.002
  0.012  -0.007  -0.048  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0181: real time    0.0181
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0693: real time    0.0693
    FORCOR:  cpu time    0.0260: real time    0.0260
    FORHAR:  cpu time    0.0058: real time    0.0058
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -319.03015  -188.29340  -158.65803    -0.00000     0.00000   -60.09341
  Hartree     0.84912    30.23636    37.69813     0.00000     0.00000   -14.35962
  E(xc)     -62.03709   -61.54045   -61.56117    -0.00000     0.00000    -0.11802
  Local      74.79538   -71.31223  -105.44272    -0.00000    -0.00000    68.05122
  n-local   -14.95542   -13.76709   -16.64330    -0.53237    -0.15848     1.05119
  augment    -1.60500    -1.68547    -1.68731     0.00001     0.00000     0.02727
  Kinetic   275.29915   250.80343   266.09112     3.37073     0.85720    -0.42713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.64381     1.76897    17.12454    -0.00000    -0.00000    -5.86850
  in kB     743.81119   123.61946  1196.69814    -0.00000    -0.00000  -410.10278
  external pressure =      688.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.561E+01 -.151E+01 0.178E+02   -.594E+01 0.163E+01 -.184E+02   0.219E+00 0.137E+00 0.711E+00   0.185E-03 -.361E-03 0.122E-03
   -.561E+01 0.151E+01 -.178E+02   0.594E+01 -.163E+01 0.184E+02   -.219E+00 -.137E+00 -.711E+00   -.185E-03 0.361E-03 -.122E-03
   0.561E+01 0.151E+01 0.178E+02   -.594E+01 -.163E+01 -.184E+02   0.219E+00 -.137E+00 0.711E+00   0.185E-03 0.361E-03 0.122E-03
   -.561E+01 -.151E+01 -.178E+02   0.594E+01 0.163E+01 0.184E+02   -.219E+00 0.137E+00 -.711E+00   -.185E-03 -.361E-03 -.122E-03
 -----------------------------------------------------------------------------------------------
   0.120E-10 -.191E-10 0.702E-11   -.266E-14 0.355E-14 0.355E-14   0.555E-16 0.000E+00 0.000E+00   -.107E-13 0.258E-14 -.172E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18860      1.61293      0.38094        -0.110590      0.251245      0.093832
      1.06966      0.56644      4.29014         0.110590     -0.251245     -0.093832
      1.44686      0.56644      2.96184        -0.110590     -0.251245      0.093832
     -0.18860      1.61293      1.70924         0.110590      0.251245     -0.093832
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.34761879 eV

  energy  without entropy=      -32.34162995  energy(sigma->0) =      -32.34462437
 
 d Force = 0.2616466E-02[ 0.132E-03, 0.510E-02]  d Energy = 0.2628636E-02-0.122E-04
 d Force =-0.1321658E+00[-0.137E+00,-0.127E+00]  d Ewald  =-0.1321427E+00-0.230E-04


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


    POTLOK:  cpu time    0.0281: real time    0.0281


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.2219: real time    1.2219


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1682: real time    0.1682
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0178: real time    0.0271
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2149: real time    0.2242

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6488293E-03  (-0.4727344E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065113 magnetization 

 Broyden mixing:
  rms(total) = 0.21821E-02    rms(broyden)= 0.21818E-02
  rms(prec ) = 0.48485E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98380381
  -Hartree energ DENC   =       -68.78179536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12975222
  PAW double counting   =      1845.55974053    -1848.38814374
  entropy T*S    EENTRO =        -0.00590688
  eigenvalues    EBANDS =         2.19292248
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34826760 eV

  energy without entropy =      -32.34236072  energy(sigma->0) =      -32.34531416


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1740: real time    0.1741
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2202: real time    0.2202

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.6932938E-05  (-0.7450867E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065173 magnetization 

 Broyden mixing:
  rms(total) = 0.12200E-02    rms(broyden)= 0.12200E-02
  rms(prec ) = 0.26760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8859
  1.8859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98380381
  -Hartree energ DENC   =       -68.78101424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12972416
  PAW double counting   =      1845.50706195    -1848.33545164
  entropy T*S    EENTRO =        -0.00591495
  eigenvalues    EBANDS =         2.19217089
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34826067 eV

  energy without entropy =      -32.34234572  energy(sigma->0) =      -32.34530320


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1719: real time    0.1719
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2180: real time    0.2180

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4870132E-05  (-0.1524200E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065167 magnetization 

 Broyden mixing:
  rms(total) = 0.15996E-03    rms(broyden)= 0.15995E-03
  rms(prec ) = 0.37098E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4826
  1.0429  1.9223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98380381
  -Hartree energ DENC   =       -68.78058044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12972270
  PAW double counting   =      1845.51779634    -1848.34619734
  entropy T*S    EENTRO =        -0.00592401
  eigenvalues    EBANDS =         2.19176380
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34825580 eV

  energy without entropy =      -32.34233179  energy(sigma->0) =      -32.34529379


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1467: real time    0.1468
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1746: real time    0.1747

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1008735E-06  (-0.2085252E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065167 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98380381
  -Hartree energ DENC   =       -68.78080370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12973577
  PAW double counting   =      1845.52262031    -1848.35102239
  entropy T*S    EENTRO =        -0.00592282
  eigenvalues    EBANDS =         2.19197378
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34825590 eV

  energy without entropy =      -32.34233308  energy(sigma->0) =      -32.34529449


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8193       2 -45.8193       3 -45.8193       4 -45.8193
 
 
 
 E-fermi :  10.2995     XC(G=0): -13.1213     alpha+bet :-17.4857

 Fermi energy:        10.2995109921

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0251      2.00000
      2      -6.4652      2.00000
      3      -1.8704      2.00000
      4       0.3218      2.00000
      5       2.4514      2.00000
      6       5.3548      2.00000
      7       6.7150      2.00000
      8      10.3821      0.24267
      9      11.7380      0.00000
     10      14.5849      0.00000
     11      17.9019      0.00000
     12      20.7974      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4435      2.00000
      2      -4.9820      2.00000
      3      -3.3067      2.00000
      4      -0.5432      2.00000
      5       1.0013      2.00000
      6       1.4261      2.00000
      7       5.1553      2.00000
      8       7.9667      2.00000
      9      11.7483      0.00000
     10      14.8697      0.00000
     11      16.0521      0.00000
     12      21.7655      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7354      2.00000
      2      -8.2284      2.00000
      3      -1.1587      2.00000
      4       0.8783      2.00000
      5       1.9773      2.00000
      6       3.3931      2.00000
      7       5.1602      2.00000
      8       7.3077      2.00000
      9      13.1765      0.00000
     10      14.0518      0.00000
     11      17.1159      0.00000
     12      20.6029      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2189      2.00000
      2      -8.6080      2.00000
      3      -0.1061      2.00000
      4       1.9713      2.00000
      5       3.0124      2.00000
      6       5.2020      2.00000
      7       8.0414      2.00000
      8       9.7671      2.00000
      9      13.6895      0.00000
     10      15.2593      0.00000
     11      17.1800      0.00000
     12      18.3380      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6568      2.00000
      2      -5.3151      2.00000
      3      -3.1024      2.00000
      4      -1.3436      2.00000
      5       0.6388      2.00000
      6       2.7520      2.00000
      7       4.5965      2.00000
      8       7.4677      2.00000
      9      10.8628      0.00000
     10      12.7060      0.00000
     11      19.8852      0.00000
     12      21.5460      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2251      2.00000
      2      -5.7711      2.00000
      3      -2.7942      2.00000
      4      -1.1670      2.00000
      5       0.7319      2.00000
      6       2.5371      2.00000
      7       3.6366      2.00000
      8       5.2325      2.00000
      9      13.1285      0.00000
     10      14.9736      0.00000
     11      18.9565      0.00000
     12      21.8076      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2496      2.00000
      2      -7.6107      2.00000
      3      -2.8258      2.00000
      4       0.8431      2.00000
      5       2.1999      2.00000
      6       3.3690      2.00000
      7       4.4754      2.00000
      8       9.5182      2.00000
      9      10.5605      0.00022
     10      13.9758      0.00000
     11      15.3091      0.00000
     12      22.0222      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1171      2.00000
      2      -6.6692      2.00000
      3      -2.0138      2.00000
      4      -0.0976      2.00000
      5       1.2523      2.00000
      6       3.9775      2.00000
      7       5.4000      2.00000
      8       9.3040      2.00000
      9      10.2447      1.56163
     10      13.8364      0.00000
     11      19.7159      0.00000
     12      20.9926      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6246      2.00000
      2      -5.3115      2.00000
      3      -2.4387      2.00000
      4      -0.3681      2.00000
      5       0.6600      2.00000
      6       4.1079      2.00000
      7       5.3073      2.00000
      8       9.1221      2.00000
      9      10.7904      0.00000
     10      13.5111      0.00000
     11      19.8212      0.00000
     12      21.3270      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5794      2.00000
      2      -4.2610      2.00000
      3      -3.3491      2.00000
      4      -1.1552      2.00000
      5       1.3811      2.00000
      6       2.3412      2.00000
      7       6.6309      2.00000
      8       8.5940      2.00000
      9      11.3562      0.00000
     10      14.1090      0.00000
     11      16.6493      0.00000
     12      22.7877      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4508      2.00000
      2      -4.7619      2.00000
      3      -3.1800      2.00000
      4      -1.8428      2.00000
      5       0.6508      2.00000
      6       1.2155      2.00000
      7       4.5607      2.00000
      8       6.2669      2.00000
      9      13.2907      0.00000
     10      16.7203      0.00000
     11      18.4656      0.00000
     12      20.7364      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1715      2.00000
      2      -5.4508      2.00000
      3      -3.8491      2.00000
      4      -2.2334      2.00000
      5       1.8153      2.00000
      6       2.8607      2.00000
      7       4.9670      2.00000
      8       8.0834      2.00000
      9       9.9043      2.00000
     10      13.6374      0.00000
     11      19.3804      0.00000
     12      21.0143      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7436      2.00000
      2      -7.1020      2.00000
      3      -2.2569      2.00000
      4       1.8874      2.00000
      5       3.2877      2.00000
      6       6.5071      2.00000
      7       7.7517      2.00000
      8       9.5316      2.00000
      9      14.1738      0.00000
     10      15.2294      0.00000
     11      17.8481      0.00000
     12      18.3422      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2100      2.00000
      2      -4.1993      2.00000
      3      -3.2629      2.00000
      4      -0.4068      2.00000
      5       1.5659      2.00000
      6       2.6600      2.00000
      7       5.7692      2.00000
      8       7.7002      2.00000
      9      13.8307      0.00000
     10      15.0420      0.00000
     11      18.4130      0.00000
     12      20.5759      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6658      2.00000
      2      -6.3731      2.00000
      3      -3.5477      2.00000
      4      -0.3215      2.00000
      5       1.5108      2.00000
      6       2.2467      2.00000
      7       5.2374      2.00000
      8       7.1691      2.00000
      9      11.8996      0.00000
     10      15.3258      0.00000
     11      15.8189      0.00000
     12      21.9052      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5055      2.00000
      2      -7.9370      2.00000
      3      -0.2319      2.00000
      4       0.7888      2.00000
      5       2.1057      2.00000
      6       4.7728      2.00000
      7       6.7057      2.00000
      8      10.3910      0.19548
      9      11.5138      0.00000
     10      14.2386      0.00000
     11      17.8704      0.00000
     12      20.6851      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000   0.000  -0.002  -0.001
 12.579  16.703   0.000   0.000   0.000   0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.203  -0.003  -0.007
  0.000   0.000   0.002  -3.681   0.001  -0.003   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.195
  0.000   0.000   7.203  -0.003  -0.007 -16.184   0.005   0.010
 -0.002  -0.002  -0.003   7.200  -0.001   0.005 -16.176  -0.000
 -0.001  -0.001  -0.007  -0.001   7.195   0.010  -0.000 -16.172
 total augmentation occupancy for first ion, spin component:           1
  8.689  -3.970   0.015   0.232   0.075   0.000   0.037   0.012
 -3.970   1.899  -0.013  -0.139  -0.047   0.000  -0.020  -0.006
  0.015  -0.013   1.697  -0.085  -0.252   0.154  -0.018  -0.048
  0.232  -0.139  -0.085   1.846  -0.150  -0.018   0.164  -0.019
  0.075  -0.047  -0.252  -0.150   1.487  -0.048  -0.019   0.112
  0.000   0.000   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.037  -0.020  -0.018   0.164  -0.019  -0.002   0.017  -0.002
  0.012  -0.006  -0.048  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0179: real time    0.0179
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0701: real time    0.0701
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.27942  -188.27422  -158.43048    -0.00000     0.00000   -59.90553
  Hartree     0.80465    30.24229    37.73403     0.00000    -0.00000   -14.32031
  E(xc)     -62.03766   -61.54032   -61.56069    -0.00000    -0.00000    -0.11763
  Local      75.04202   -71.33172  -105.66559    -0.00000    -0.00000    67.84913
  n-local   -14.95372   -13.76851   -16.64415    -0.53425    -0.15841     1.04863
  augment    -1.60464    -1.68553    -1.68766     0.00001     0.00000     0.02709
  Kinetic   275.31922   250.79202   266.08265     3.38898     0.86476    -0.41957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.61827     1.76184    17.15593    -0.00000    -0.00000    -5.83820
  in kB     742.02659   123.12078  1198.89201    -0.00000    -0.00000  -407.98535
  external pressure =      688.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.546E+01 -.130E+01 0.177E+02   -.576E+01 0.138E+01 -.184E+02   0.227E+00 0.128E+00 0.711E+00   -.598E-04 0.249E-03 -.873E-04
   -.546E+01 0.130E+01 -.177E+02   0.576E+01 -.138E+01 0.184E+02   -.227E+00 -.128E+00 -.711E+00   0.598E-04 -.249E-03 0.873E-04
   0.546E+01 0.130E+01 0.177E+02   -.576E+01 -.138E+01 -.184E+02   0.227E+00 -.128E+00 0.711E+00   -.598E-04 -.249E-03 -.873E-04
   -.546E+01 -.130E+01 -.177E+02   0.576E+01 0.138E+01 0.184E+02   -.227E+00 0.128E+00 -.711E+00   0.598E-04 0.249E-03 0.873E-04
 -----------------------------------------------------------------------------------------------
   0.113E-10 -.194E-10 0.662E-11   -.266E-14 0.355E-14 -.355E-14   0.000E+00 0.000E+00 0.111E-15   -.184E-14 0.340E-13 -.550E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18852      1.61356      0.38098        -0.082948      0.217122      0.095265
      1.06974      0.56581      4.29009         0.082948     -0.217122     -0.095265
      1.44678      0.56581      2.96188        -0.082948     -0.217122      0.095265
     -0.18852      1.61356      1.70919         0.082948      0.217122     -0.095265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.34825590 eV

  energy  without entropy=      -32.34233308  energy(sigma->0) =      -32.34529449
 
 d Force = 0.6371430E-03[ 0.590E-03, 0.684E-03]  d Energy = 0.6371150E-03 0.280E-07
 d Force = 0.2536723E-02[ 0.221E-02, 0.287E-02]  d Ewald  = 0.2536703E-02 0.196E-07


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000637  1 .order   -0.000637   -0.000684   -0.000590
  (g-gl).g = 0.314E-01      g.g   = 0.162E-01  gl.gl    = 0.531E+00
 g(Force)  = 0.162E-01   g(Stress)= 0.000E+00 ortho     =-0.316E-02
 gamma     =   0.05912
 trial     =   0.04264
 opt step  =   0.17055  (harmonic =   0.30830) maximal distance =0.00251511
 next E    =   -32.350093   (d E  =  -0.00247)


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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.0131: real time    1.0224


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1648: real time    0.1648
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2119: real time    0.2119

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1460845E-02  (-0.4261163E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065124 magnetization 

 Broyden mixing:
  rms(total) = 0.65734E-02    rms(broyden)= 0.65727E-02
  rms(prec ) = 0.14617E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98744387
  -Hartree energ DENC   =       -68.77672278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12971719
  PAW double counting   =      1845.54214724    -1848.37055109
  entropy T*S    EENTRO =        -0.00573418
  eigenvalues    EBANDS =         2.18990388
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34971665 eV

  energy without entropy =      -32.34398247  energy(sigma->0) =      -32.34684956


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0258
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1779: real time    0.1779
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2249: real time    0.2250

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.6268143E-04  (-0.6773981E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065312 magnetization 

 Broyden mixing:
  rms(total) = 0.36804E-02    rms(broyden)= 0.36803E-02
  rms(prec ) = 0.80721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8868
  1.8868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98744387
  -Hartree energ DENC   =       -68.77508247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12968208
  PAW double counting   =      1845.45895682    -1848.28733251
  entropy T*S    EENTRO =        -0.00575248
  eigenvalues    EBANDS =         2.18835149
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34965396 eV

  energy without entropy =      -32.34390149  energy(sigma->0) =      -32.34677773


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.1857: real time    0.1857
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2336: real time    0.2336

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4413356E-04  (-0.1385573E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065272 magnetization 

 Broyden mixing:
  rms(total) = 0.48478E-03    rms(broyden)= 0.48475E-03
  rms(prec ) = 0.11213E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4837
  1.0449  1.9225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98744387
  -Hartree energ DENC   =       -68.77488485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12975704
  PAW double counting   =      1845.56409485    -1848.39253197
  entropy T*S    EENTRO =        -0.00577336
  eigenvalues    EBANDS =         2.18820537
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34960983 eV

  energy without entropy =      -32.34383647  energy(sigma->0) =      -32.34672315


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1658: real time    0.1658
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2123: real time    0.2123

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9089134E-06  (-0.1910845E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065295 magnetization 

 Broyden mixing:
  rms(total) = 0.38562E-03    rms(broyden)= 0.38562E-03
  rms(prec ) = 0.47477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6549
  2.3214  1.3217  1.3217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98744387
  -Hartree energ DENC   =       -68.77540212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12978505
  PAW double counting   =      1845.57997432    -1848.40841088
  entropy T*S    EENTRO =        -0.00577059
  eigenvalues    EBANDS =         2.18869039
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34961074 eV

  energy without entropy =      -32.34384015  energy(sigma->0) =      -32.34672545


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1153: real time    0.1153
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1426: real time    0.1426

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.5442928E-07  (-0.2341504E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065295 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98744387
  -Hartree energ DENC   =       -68.77579611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.12981625
  PAW double counting   =      1845.65984735    -1848.48828839
  entropy T*S    EENTRO =        -0.00577076
  eigenvalues    EBANDS =         2.18905776
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34961079 eV

  energy without entropy =      -32.34384004  energy(sigma->0) =      -32.34672542


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8191       2 -45.8191       3 -45.8191       4 -45.8191
 
 
 
 E-fermi :  10.2986     XC(G=0): -13.1213     alpha+bet :-17.4857

 Fermi energy:        10.2986280358

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0244      2.00000
      2      -6.4664      2.00000
      3      -1.8684      2.00000
      4       0.3199      2.00000
      5       2.4526      2.00000
      6       5.3488      2.00000
      7       6.7135      2.00000
      8      10.3876      0.20808
      9      11.7313      0.00000
     10      14.5930      0.00000
     11      17.8889      0.00000
     12      20.8305      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4409      2.00000
      2      -4.9921      2.00000
      3      -3.2984      2.00000
      4      -0.5381      2.00000
      5       1.0076      2.00000
      6       1.4140      2.00000
      7       5.1483      2.00000
      8       7.9734      2.00000
      9      11.7394      0.00000
     10      14.8706      0.00000
     11      16.0456      0.00000
     12      21.7750      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7367      2.00000
      2      -8.2252      2.00000
      3      -1.1602      2.00000
      4       0.8763      2.00000
      5       1.9687      2.00000
      6       3.3939      2.00000
      7       5.1681      2.00000
      8       7.3127      2.00000
      9      13.1720      0.00000
     10      14.0459      0.00000
     11      17.1177      0.00000
     12      20.5988      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2186      2.00000
      2      -8.6072      2.00000
      3      -0.1131      2.00000
      4       1.9712      2.00000
      5       3.0159      2.00000
      6       5.2019      2.00000
      7       8.0417      2.00000
      8       9.7665      2.00000
      9      13.6935      0.00000
     10      15.2577      0.00000
     11      17.1906      0.00000
     12      18.3221      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6522      2.00000
      2      -5.3223      2.00000
      3      -3.1035      2.00000
      4      -1.3406      2.00000
      5       0.6503      2.00000
      6       2.7357      2.00000
      7       4.5992      2.00000
      8       7.4556      2.00000
      9      10.8707      0.00000
     10      12.7120      0.00000
     11      19.8630      0.00000
     12      21.5772      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2169      2.00000
      2      -5.7836      2.00000
      3      -2.7925      2.00000
      4      -1.1614      2.00000
      5       0.7427      2.00000
      6       2.5207      2.00000
      7       3.6342      2.00000
      8       5.2325      2.00000
      9      13.1247      0.00000
     10      14.9713      0.00000
     11      18.9542      0.00000
     12      21.8179      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2513      2.00000
      2      -7.6062      2.00000
      3      -2.8282      2.00000
      4       0.8366      2.00000
      5       2.1918      2.00000
      6       3.3797      2.00000
      7       4.4784      2.00000
      8       9.5371      2.00000
      9      10.5358      0.00079
     10      13.9799      0.00000
     11      15.3079      0.00000
     12      22.0202      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1167      2.00000
      2      -6.6666      2.00000
      3      -2.0188      2.00000
      4      -0.0937      2.00000
      5       1.2412      2.00000
      6       3.9801      2.00000
      7       5.3991      2.00000
      8       9.3129      2.00000
      9      10.2416      1.57992
     10      13.8388      0.00000
     11      19.7499      0.00000
     12      20.9797      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6233      2.00000
      2      -5.3142      2.00000
      3      -2.4359      2.00000
      4      -0.3719      2.00000
      5       0.6656      2.00000
      6       4.0965      2.00000
      7       5.3121      2.00000
      8       9.1096      2.00000
      9      10.7976      0.00000
     10      13.5199      0.00000
     11      19.7959      0.00000
     12      21.3567      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5781      2.00000
      2      -4.2745      2.00000
      3      -3.3352      2.00000
      4      -1.1530      2.00000
      5       1.3779      2.00000
      6       2.3407      2.00000
      7       6.6214      2.00000
      8       8.6124      2.00000
      9      11.3355      0.00000
     10      14.1050      0.00000
     11      16.6518      0.00000
     12      22.8128      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4507      2.00000
      2      -4.7477      2.00000
      3      -3.1935      2.00000
      4      -1.8488      2.00000
      5       0.6430      2.00000
      6       1.2217      2.00000
      7       4.5680      2.00000
      8       6.2673      2.00000
      9      13.2816      0.00000
     10      16.7153      0.00000
     11      18.4764      0.00000
     12      20.7449      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1706      2.00000
      2      -5.4450      2.00000
      3      -3.8493      2.00000
      4      -2.2418      2.00000
      5       1.8029      2.00000
      6       2.8625      2.00000
      7       4.9705      2.00000
      8       8.0961      2.00000
      9       9.9006      2.00000
     10      13.6373      0.00000
     11      19.4063      0.00000
     12      21.0050      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7431      2.00000
      2      -7.1028      2.00000
      3      -2.2562      2.00000
      4       1.8865      2.00000
      5       3.2877      2.00000
      6       6.5040      2.00000
      7       7.7475      2.00000
      8       9.5372      2.00000
      9      14.1672      0.00000
     10      15.2324      0.00000
     11      17.8426      0.00000
     12      18.3478      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2090      2.00000
      2      -4.2084      2.00000
      3      -3.2540      2.00000
      4      -0.4058      2.00000
      5       1.5658      2.00000
      6       2.6593      2.00000
      7       5.7746      2.00000
      8       7.6889      2.00000
      9      13.8223      0.00000
     10      15.0355      0.00000
     11      18.4200      0.00000
     12      20.5919      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6668      2.00000
      2      -6.3664      2.00000
      3      -3.5532      2.00000
      4      -0.3254      2.00000
      5       1.4938      2.00000
      6       2.2639      2.00000
      7       5.2393      2.00000
      8       7.1733      2.00000
      9      11.8893      0.00000
     10      15.3215      0.00000
     11      15.8281      0.00000
     12      21.9086      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5051      2.00000
      2      -7.9358      2.00000
      3      -0.2428      2.00000
      4       0.7969      2.00000
      5       2.1014      2.00000
      6       4.7759      2.00000
      7       6.7043      2.00000
      8      10.3870      0.21120
      9      11.5169      0.00000
     10      14.2476      0.00000
     11      17.8738      0.00000
     12      20.6607      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.001
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.203  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.195
 -0.000  -0.000   7.203  -0.004  -0.007 -16.184   0.006   0.010
 -0.002  -0.002  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.001  -0.001  -0.007  -0.001   7.195   0.010  -0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.690  -3.970   0.026   0.230   0.066   0.002   0.037   0.011
 -3.970   1.899  -0.019  -0.138  -0.043  -0.000  -0.020  -0.006
  0.026  -0.019   1.697  -0.088  -0.250   0.154  -0.018  -0.048
  0.230  -0.138  -0.088   1.848  -0.149  -0.018   0.164  -0.018
  0.066  -0.043  -0.250  -0.149   1.485  -0.048  -0.018   0.112
  0.002  -0.000   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.037  -0.020  -0.018   0.164  -0.018  -0.002   0.017  -0.002
  0.011  -0.006  -0.048  -0.018   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0180: real time    0.0180
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0704: real time    0.0704
    FORCOR:  cpu time    0.0265: real time    0.0265
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -320.02261  -188.22209  -157.74305    -0.00000     0.00000   -59.34200
  Hartree     0.67235    30.25948    37.84391     0.00000    -0.00000   -14.20223
  E(xc)     -62.03955   -61.54022   -61.55956    -0.00000    -0.00000    -0.11667
  Local      75.77842   -71.38408  -106.34149    -0.00000    -0.00000    67.24174
  n-local   -14.94841   -13.77259   -16.64671    -0.53891    -0.15797     1.04069
  augment    -1.60362    -1.68572    -1.68878     0.00001     0.00000     0.02657
  Kinetic   275.37919   250.76098   266.05943     3.43427     0.88600    -0.39610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.54359     1.74357    17.25156    -0.00000    -0.00000    -5.74799
  in kB     736.80799   121.84422  1205.57473    -0.00000    -0.00000  -401.68158
  external pressure =      688.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.498E+01 -.641E+00 0.176E+02   -.523E+01 0.656E+00 -.182E+02   0.250E+00 0.102E+00 0.710E+00   -.440E-03 0.103E-02 -.101E-03
   -.498E+01 0.641E+00 -.176E+02   0.523E+01 -.656E+00 0.182E+02   -.250E+00 -.102E+00 -.710E+00   0.440E-03 -.103E-02 0.101E-03
   0.498E+01 0.641E+00 0.176E+02   -.523E+01 -.656E+00 -.182E+02   0.250E+00 -.102E+00 0.710E+00   -.440E-03 -.103E-02 -.101E-03
   -.498E+01 -.641E+00 -.176E+02   0.523E+01 0.656E+00 0.182E+02   -.250E+00 0.102E+00 -.710E+00   0.440E-03 0.103E-02 0.101E-03
 -----------------------------------------------------------------------------------------------
   0.129E-10 -.190E-10 0.818E-11   0.888E-15 0.355E-14 0.711E-14   0.000E+00 0.000E+00 0.000E+00   -.549E-14 -.196E-14 -.664E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18828      1.61545      0.38111         0.000389      0.117803      0.100690
      1.06998      0.56392      4.28996        -0.000389     -0.117803     -0.100690
      1.44654      0.56392      2.96201         0.000389     -0.117803      0.100690
     -0.18828      1.61545      1.70906        -0.000389      0.117803     -0.100690
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.34961079 eV

  energy  without entropy=      -32.34384004  energy(sigma->0) =      -32.34672542
 
 d Force = 0.1355040E-02[ 0.941E-03, 0.177E-02]  d Energy = 0.1354892E-02 0.148E-06
 d Force = 0.3640594E-02[ 0.664E-03, 0.662E-02]  d Ewald  = 0.3640056E-02 0.538E-06


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


    POTLOK:  cpu time    0.0286: real time    0.0286


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    1.2133: real time    1.2134


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0274: real time    0.0274
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1771: real time    0.1772
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2269: real time    0.2270

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7400723E-03  (-0.1704872E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065494 magnetization 

 Broyden mixing:
  rms(total) = 0.13237E-01    rms(broyden)= 0.13236E-01
  rms(prec ) = 0.29565E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.97688053
  -Hartree energ DENC   =       -68.77280043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13007523
  PAW double counting   =      1845.67379864    -1848.50223752
  entropy T*S    EENTRO =        -0.00568215
  eigenvalues    EBANDS =         2.17440898
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35035081 eV

  energy without entropy =      -32.34466866  energy(sigma->0) =      -32.34750974


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1869: real time    0.1869
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2353: real time    0.2353

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.2619618E-03  (-0.2714096E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065876 magnetization 

 Broyden mixing:
  rms(total) = 0.73928E-02    rms(broyden)= 0.73926E-02
  rms(prec ) = 0.16284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8888
  1.8888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.97688053
  -Hartree energ DENC   =       -68.77273680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13024370
  PAW double counting   =      1845.69513691    -1848.52358685
  entropy T*S    EENTRO =        -0.00569158
  eigenvalues    EBANDS =         2.17445933
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35008885 eV

  energy without entropy =      -32.34439727  energy(sigma->0) =      -32.34724306


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1749: real time    0.1749
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2229: real time    0.2229

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.1795321E-03  (-0.5649645E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065709 magnetization 

 Broyden mixing:
  rms(total) = 0.97644E-03    rms(broyden)= 0.97638E-03
  rms(prec ) = 0.22564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4819
  1.0450  1.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.97688053
  -Hartree energ DENC   =       -68.77656714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13070710
  PAW double counting   =      1846.02060531    -1848.84928556
  entropy T*S    EENTRO =        -0.00570384
  eigenvalues    EBANDS =         2.17824837
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34990932 eV

  energy without entropy =      -32.34420548  energy(sigma->0) =      -32.34705740


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1674: real time    0.1674
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2140: real time    0.2140

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3700506E-05  (-0.7773819E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065754 magnetization 

 Broyden mixing:
  rms(total) = 0.77628E-03    rms(broyden)= 0.77628E-03
  rms(prec ) = 0.96231E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6865
  2.3769  1.3413  1.3413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.97688053
  -Hartree energ DENC   =       -68.77698488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13071797
  PAW double counting   =      1846.05293103    -1848.88159474
  entropy T*S    EENTRO =        -0.00570202
  eigenvalues    EBANDS =         2.17863318
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34991302 eV

  energy without entropy =      -32.34421100  energy(sigma->0) =      -32.34706201


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1573: real time    0.1575
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1858: real time    0.1860

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2450523E-06  (-0.1001698E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065754 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.97688053
  -Hartree energ DENC   =       -68.77771259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13077700
  PAW double counting   =      1846.23961920    -1849.06828742
  entropy T*S    EENTRO =        -0.00570232
  eigenvalues    EBANDS =         2.17930643
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.34991326 eV

  energy without entropy =      -32.34421095  energy(sigma->0) =      -32.34706211


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8188       2 -45.8188       3 -45.8188       4 -45.8188
 
 
 
 E-fermi :  10.2953     XC(G=0): -13.1212     alpha+bet :-17.4857

 Fermi energy:        10.2953101975

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0232      2.00000
      2      -6.4692      2.00000
      3      -1.8652      2.00000
      4       0.3162      2.00000
      5       2.4555      2.00000
      6       5.3365      2.00000
      7       6.7103      2.00000
      8      10.3963      0.15319
      9      11.7204      0.00000
     10      14.6087      0.00000
     11      17.8609      0.00000
     12      20.8909      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4360      2.00000
      2      -5.0123      2.00000
      3      -3.2821      2.00000
      4      -0.5286      2.00000
      5       1.0207      2.00000
      6       1.3901      2.00000
      7       5.1342      2.00000
      8       7.9863      2.00000
      9      11.7230      0.00000
     10      14.8723      0.00000
     11      16.0300      0.00000
     12      21.7951      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7396      2.00000
      2      -8.2192      2.00000
      3      -1.1634      2.00000
      4       0.8711      2.00000
      5       1.9520      2.00000
      6       3.3957      2.00000
      7       5.1841      2.00000
      8       7.3226      2.00000
      9      13.1632      0.00000
     10      14.0340      0.00000
     11      17.1196      0.00000
     12      20.5895      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2183      2.00000
      2      -8.6059      2.00000
      3      -0.1282      2.00000
      4       1.9706      2.00000
      5       3.0240      2.00000
      6       5.2022      2.00000
      7       8.0422      2.00000
      8       9.7644      2.00000
      9      13.7014      0.00000
     10      15.2538      0.00000
     11      17.2103      0.00000
     12      18.2887      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6441      2.00000
      2      -5.3359      2.00000
      3      -3.1079      2.00000
      4      -1.3322      2.00000
      5       0.6726      2.00000
      6       2.7028      2.00000
      7       4.6046      2.00000
      8       7.4308      2.00000
      9      10.8865      0.00000
     10      12.7237      0.00000
     11      19.8181      0.00000
     12      21.6385      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2013      2.00000
      2      -5.8084      2.00000
      3      -2.7897      2.00000
      4      -1.1495      2.00000
      5       0.7639      2.00000
      6       2.4880      2.00000
      7       3.6291      2.00000
      8       5.2326      2.00000
      9      13.1173      0.00000
     10      14.9668      0.00000
     11      18.9468      0.00000
     12      21.8399      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2550      2.00000
      2      -7.5977      2.00000
      3      -2.8328      2.00000
      4       0.8232      2.00000
      5       2.1736      2.00000
      6       3.4031      2.00000
      7       4.4845      2.00000
      8       9.5702      2.00000
      9      10.4918      0.00546
     10      13.9867      0.00000
     11      15.3042      0.00000
     12      22.0168      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1162      2.00000
      2      -6.6619      2.00000
      3      -2.0285      2.00000
      4      -0.0858      2.00000
      5       1.2192      2.00000
      6       3.9847      2.00000
      7       5.3970      2.00000
      8       9.3285      2.00000
      9      10.2373      1.58782
     10      13.8437      0.00000
     11      19.8166      0.00000
     12      20.9496      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6211      2.00000
      2      -5.3202      2.00000
      3      -2.4305      2.00000
      4      -0.3805      2.00000
      5       0.6782      2.00000
      6       4.0735      2.00000
      7       5.3213      2.00000
      8       9.0839      2.00000
      9      10.8127      0.00000
     10      13.5374      0.00000
     11      19.7433      0.00000
     12      21.4137      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5757      2.00000
      2      -4.3019      2.00000
      3      -3.3081      2.00000
      4      -1.1486      2.00000
      5       1.3714      2.00000
      6       2.3401      2.00000
      7       6.6027      2.00000
      8       8.6472      2.00000
      9      11.2969      0.00000
     10      14.0956      0.00000
     11      16.6553      0.00000
     12      22.8628      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4510      2.00000
      2      -4.7203      2.00000
      3      -3.2202      2.00000
      4      -1.8599      2.00000
      5       0.6274      2.00000
      6       1.2337      2.00000
      7       4.5819      2.00000
      8       6.2675      2.00000
      9      13.2642      0.00000
     10      16.7060      0.00000
     11      18.4956      0.00000
     12      20.7612      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1701      2.00000
      2      -5.4335      2.00000
      3      -3.8500      2.00000
      4      -2.2568      2.00000
      5       1.7774      2.00000
      6       2.8658      2.00000
      7       4.9772      2.00000
      8       8.1206      2.00000
      9       9.8936      2.00000
     10      13.6373      0.00000
     11      19.4572      0.00000
     12      20.9858      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7422      2.00000
      2      -7.1049      2.00000
      3      -2.2556      2.00000
      4       1.8847      2.00000
      5       3.2884      2.00000
      6       6.4977      2.00000
      7       7.7391      2.00000
      8       9.5475      2.00000
      9      14.1542      0.00000
     10      15.2378      0.00000
     11      17.8300      0.00000
     12      18.3554      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2074      2.00000
      2      -4.2272      2.00000
      3      -3.2369      2.00000
      4      -0.4035      2.00000
      5       1.5662      2.00000
      6       2.6576      2.00000
      7       5.7849      2.00000
      8       7.6662      2.00000
      9      13.8065      0.00000
     10      15.0223      0.00000
     11      18.4321      0.00000
     12      20.6170      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6693      2.00000
      2      -6.3536      2.00000
      3      -3.5636      2.00000
      4      -0.3332      2.00000
      5       1.4599      2.00000
      6       2.2983      2.00000
      7       5.2427      2.00000
      8       7.1805      2.00000
      9      11.8701      0.00000
     10      15.3131      0.00000
     11      15.8443      0.00000
     12      21.9154      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5047      2.00000
      2      -7.9337      2.00000
      3      -0.2649      2.00000
      4       0.8122      2.00000
      5       2.0937      2.00000
      6       4.7819      2.00000
      7       6.7014      2.00000
      8      10.3760      0.25353
      9      11.5257      0.00000
     10      14.2651      0.00000
     11      17.8783      0.00000
     12      20.6110      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.001
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.203  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
 -0.000  -0.000   7.203  -0.004  -0.007 -16.184   0.006   0.010
 -0.002  -0.002  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.001  -0.001  -0.007  -0.001   7.194   0.010  -0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.692  -3.971   0.047   0.226   0.050   0.005   0.036   0.008
 -3.971   1.899  -0.030  -0.135  -0.034  -0.002  -0.019  -0.004
  0.047  -0.030   1.697  -0.094  -0.248   0.154  -0.019  -0.047
  0.226  -0.135  -0.094   1.853  -0.145  -0.019   0.165  -0.018
  0.050  -0.034  -0.248  -0.145   1.481  -0.047  -0.018   0.111
  0.005  -0.002   0.154  -0.019  -0.047   0.016  -0.002  -0.006
  0.036  -0.019  -0.019   0.165  -0.018  -0.002   0.017  -0.002
  0.008  -0.004  -0.047  -0.018   0.111  -0.006  -0.002   0.010


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


    CHARGE:  cpu time    0.0192: real time    0.0192
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0217: real time    0.0217
    STRESS:  cpu time    0.0753: real time    0.0753
    FORCOR:  cpu time    0.0259: real time    0.0260
    FORHAR:  cpu time    0.0057: real time    0.0058
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.48833  -188.14229  -156.34659    -0.00000     0.00000   -58.21539
  Hartree     0.41361    30.29059    38.07328     0.00000    -0.00000   -13.96693
  E(xc)     -62.04430   -61.54112   -61.55822    -0.00000    -0.00000    -0.11482
  Local      77.23241   -71.46162  -107.72251    -0.00000    -0.00000    66.02688
  n-local   -14.93763   -13.78156   -16.65145    -0.54454    -0.15625     1.02380
  augment    -1.60176    -1.68627    -1.69123     0.00001     0.00000     0.02554
  Kinetic   275.49769   250.71908   266.01747     3.48489     0.92435    -0.34602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39950     1.72463    17.44858    -0.00000    -0.00000    -5.56694
  in kB     726.73863   120.52065  1219.34267    -0.00000    -0.00000  -389.02910
  external pressure =      688.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.403E+01 0.671E+00 0.173E+02   -.416E+01 -.801E+00 -.179E+02   0.304E+00 0.588E-01 0.713E+00   -.933E-03 0.219E-02 -.212E-03
   -.403E+01 -.671E+00 -.173E+02   0.416E+01 0.801E+00 0.179E+02   -.304E+00 -.588E-01 -.713E+00   0.933E-03 -.219E-02 0.212E-03
   0.403E+01 -.671E+00 0.173E+02   -.416E+01 0.801E+00 -.179E+02   0.304E+00 -.588E-01 0.713E+00   -.933E-03 -.219E-02 -.212E-03
   -.403E+01 0.671E+00 -.173E+02   0.416E+01 -.801E+00 0.179E+02   -.304E+00 0.588E-01 -.713E+00   0.933E-03 0.219E-02 0.212E-03
 -----------------------------------------------------------------------------------------------
   0.132E-10 -.197E-10 0.846E-11   0.355E-14 0.366E-14 0.000E+00   0.111E-15 0.694E-17 -.111E-15   0.429E-14 0.669E-14 -.256E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18778      1.61922      0.38137         0.168486     -0.068800      0.116046
      1.07048      0.56015      4.28971        -0.168486      0.068800     -0.116046
      1.44604      0.56015      2.96227         0.168486      0.068800      0.116046
     -0.18778      1.61922      1.70881        -0.168486     -0.068800     -0.116046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.34991326 eV

  energy  without entropy=      -32.34421095  energy(sigma->0) =      -32.34706211
 
 d Force = 0.3154755E-03[-0.125E-02, 0.188E-02]  d Energy = 0.3024695E-03 0.130E-04
 d Force =-0.1055885E-01[-0.224E-01, 0.133E-02]  d Ewald  =-0.1056334E-01 0.449E-05


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


    POTLOK:  cpu time    0.0276: real time    0.0276


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.2779: real time    1.2783


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1579: real time    0.1579
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2037: real time    0.2037

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3241441E-03  (-0.2705723E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065593 magnetization 

 Broyden mixing:
  rms(total) = 0.53034E-02    rms(broyden)= 0.53027E-02
  rms(prec ) = 0.11837E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98394891
  -Hartree energ DENC   =       -68.77692717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13054765
  PAW double counting   =      1846.26196669    -1849.09062815
  entropy T*S    EENTRO =        -0.00570699
  eigenvalues    EBANDS =         2.18549275
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35023716 eV

  energy without entropy =      -32.34453018  energy(sigma->0) =      -32.34738367


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0270: real time    0.0270
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1846: real time    0.1865
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2342: real time    0.2362

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.4280707E-04  (-0.4276340E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065495 magnetization 

 Broyden mixing:
  rms(total) = 0.29471E-02    rms(broyden)= 0.29471E-02
  rms(prec ) = 0.65006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8804
  1.8804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98394891
  -Hartree energ DENC   =       -68.77651110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13044203
  PAW double counting   =      1846.30422373    -1849.13284767
  entropy T*S    EENTRO =        -0.00569755
  eigenvalues    EBANDS =         2.18517816
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35019436 eV

  energy without entropy =      -32.34449681  energy(sigma->0) =      -32.34734558


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1772: real time    0.1772
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2246: real time    0.2246

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.2879212E-04  (-0.9005009E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065557 magnetization 

 Broyden mixing:
  rms(total) = 0.38740E-03    rms(broyden)= 0.38738E-03
  rms(prec ) = 0.88858E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4807
  1.0403  1.9211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98394891
  -Hartree energ DENC   =       -68.77537218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13028011
  PAW double counting   =      1846.12167337    -1848.95021158
  entropy T*S    EENTRO =        -0.00568760
  eigenvalues    EBANDS =         2.18413426
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35016556 eV

  energy without entropy =      -32.34447797  energy(sigma->0) =      -32.34732177


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1695: real time    0.1695
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2162: real time    0.2162

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5891180E-06  (-0.1232314E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065536 magnetization 

 Broyden mixing:
  rms(total) = 0.31533E-03    rms(broyden)= 0.31533E-03
  rms(prec ) = 0.39083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5491
  2.1666  1.2403  1.2403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98394891
  -Hartree energ DENC   =       -68.77514579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13027152
  PAW double counting   =      1846.10588152    -1848.93442577
  entropy T*S    EENTRO =        -0.00568886
  eigenvalues    EBANDS =         2.18392317
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35016615 eV

  energy without entropy =      -32.34447729  energy(sigma->0) =      -32.34732172


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1124: real time    0.1124
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1401: real time    0.1401

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1003252E-07  (-0.1439615E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4065536 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.98394891
  -Hartree energ DENC   =       -68.77488557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13025023
  PAW double counting   =      1846.01651892    -1848.84506141
  entropy T*S    EENTRO =        -0.00568876
  eigenvalues    EBANDS =         2.18368238
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35016616 eV

  energy without entropy =      -32.34447740  energy(sigma->0) =      -32.34732178


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8189       2 -45.8189       3 -45.8189       4 -45.8189
 
 
 
 E-fermi :  10.2969     XC(G=0): -13.1213     alpha+bet :-17.4857

 Fermi energy:        10.2968848089

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0236      2.00000
      2      -6.4680      2.00000
      3      -1.8664      2.00000
      4       0.3176      2.00000
      5       2.4542      2.00000
      6       5.3414      2.00000
      7       6.7116      2.00000
      8      10.3933      0.17294
      9      11.7243      0.00000
     10      14.6025      0.00000
     11      17.8724      0.00000
     12      20.8678      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4378      2.00000
      2      -5.0043      2.00000
      3      -3.2885      2.00000
      4      -0.5323      2.00000
      5       1.0154      2.00000
      6       1.3995      2.00000
      7       5.1398      2.00000
      8       7.9813      2.00000
      9      11.7293      0.00000
     10      14.8716      0.00000
     11      16.0366      0.00000
     12      21.7869      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7384      2.00000
      2      -8.2215      2.00000
      3      -1.1621      2.00000
      4       0.8733      2.00000
      5       1.9585      2.00000
      6       3.3950      2.00000
      7       5.1778      2.00000
      8       7.3187      2.00000
      9      13.1667      0.00000
     10      14.0388      0.00000
     11      17.1191      0.00000
     12      20.5934      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2184      2.00000
      2      -8.6064      2.00000
      3      -0.1221      2.00000
      4       1.9709      2.00000
      5       3.0207      2.00000
      6       5.2020      2.00000
      7       8.0421      2.00000
      8       9.7654      2.00000
      9      13.6982      0.00000
     10      15.2555      0.00000
     11      17.2027      0.00000
     12      18.3023      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6471      2.00000
      2      -5.3307      2.00000
      3      -3.1058      2.00000
      4      -1.3358      2.00000
      5       0.6639      2.00000
      6       2.7158      2.00000
      7       4.6025      2.00000
      8       7.4407      2.00000
      9      10.8802      0.00000
     10      12.7190      0.00000
     11      19.8360      0.00000
     12      21.6142      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2073      2.00000
      2      -5.7987      2.00000
      3      -2.7907      2.00000
      4      -1.1543      2.00000
      5       0.7556      2.00000
      6       2.5009      2.00000
      7       3.6312      2.00000
      8       5.2325      2.00000
      9      13.1202      0.00000
     10      14.9686      0.00000
     11      18.9502      0.00000
     12      21.8308      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2535      2.00000
      2      -7.6010      2.00000
      3      -2.8310      2.00000
      4       0.8286      2.00000
      5       2.1810      2.00000
      6       3.3935      2.00000
      7       4.4820      2.00000
      8       9.5579      2.00000
      9      10.5084      0.00278
     10      13.9841      0.00000
     11      15.3059      0.00000
     12      22.0180      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1163      2.00000
      2      -6.6637      2.00000
      3      -2.0247      2.00000
      4      -0.0889      2.00000
      5       1.2279      2.00000
      6       3.9829      2.00000
      7       5.3979      2.00000
      8       9.3227      2.00000
      9      10.2387      1.58935
     10      13.8417      0.00000
     11      19.7901      0.00000
     12      20.9622      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6219      2.00000
      2      -5.3177      2.00000
      3      -2.4326      2.00000
      4      -0.3770      2.00000
      5       0.6730      2.00000
      6       4.0826      2.00000
      7       5.3177      2.00000
      8       9.0942      2.00000
      9      10.8066      0.00000
     10      13.5304      0.00000
     11      19.7646      0.00000
     12      21.3913      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5766      2.00000
      2      -4.2911      2.00000
      3      -3.3187      2.00000
      4      -1.1503      2.00000
      5       1.3740      2.00000
      6       2.3403      2.00000
      7       6.6100      2.00000
      8       8.6337      2.00000
      9      11.3119      0.00000
     10      14.0996      0.00000
     11      16.6541      0.00000
     12      22.8427      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4508      2.00000
      2      -4.7309      2.00000
      3      -3.2097      2.00000
      4      -1.8556      2.00000
      5       0.6336      2.00000
      6       1.2290      2.00000
      7       4.5765      2.00000
      8       6.2676      2.00000
      9      13.2710      0.00000
     10      16.7096      0.00000
     11      18.4883      0.00000
     12      20.7548      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1701      2.00000
      2      -5.4380      2.00000
      3      -3.8497      2.00000
      4      -2.2512      2.00000
      5       1.7876      2.00000
      6       2.8645      2.00000
      7       4.9746      2.00000
      8       8.1110      2.00000
      9       9.8963      2.00000
     10      13.6372      0.00000
     11      19.4370      0.00000
     12      20.9935      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7425      2.00000
      2      -7.1040      2.00000
      3      -2.2557      2.00000
      4       1.8855      2.00000
      5       3.2880      2.00000
      6       6.5002      2.00000
      7       7.7424      2.00000
      8       9.5435      2.00000
      9      14.1593      0.00000
     10      15.2357      0.00000
     11      17.8353      0.00000
     12      18.3529      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2080      2.00000
      2      -4.2197      2.00000
      3      -3.2436      2.00000
      4      -0.4044      2.00000
      5       1.5659      2.00000
      6       2.6583      2.00000
      7       5.7809      2.00000
      8       7.6752      2.00000
      9      13.8126      0.00000
     10      15.0276      0.00000
     11      18.4276      0.00000
     12      20.6081      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6682      2.00000
      2      -6.3585      2.00000
      3      -3.5596      2.00000
      4      -0.3302      2.00000
      5       1.4733      2.00000
      6       2.2847      2.00000
      7       5.2414      2.00000
      8       7.1778      2.00000
      9      11.8775      0.00000
     10      15.3164      0.00000
     11      15.8382      0.00000
     12      21.9127      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5048      2.00000
      2      -7.9345      2.00000
      3      -0.2561      2.00000
      4       0.8062      2.00000
      5       2.0966      2.00000
      6       4.7795      2.00000
      7       6.7026      2.00000
      8      10.3809      0.23494
      9      11.5218      0.00000
     10      14.2582      0.00000
     11      17.8769      0.00000
     12      20.6309      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.001
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.203  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.195
 -0.000  -0.000   7.203  -0.004  -0.007 -16.184   0.006   0.010
 -0.002  -0.002  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.001  -0.001  -0.007  -0.001   7.195   0.010  -0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.691  -3.971   0.039   0.228   0.057   0.004   0.037   0.009
 -3.971   1.899  -0.025  -0.136  -0.037  -0.001  -0.019  -0.005
  0.039  -0.025   1.697  -0.091  -0.249   0.154  -0.019  -0.048
  0.228  -0.136  -0.091   1.851  -0.146  -0.019   0.164  -0.018
  0.057  -0.037  -0.249  -0.146   1.483  -0.048  -0.018   0.112
  0.004  -0.001   0.154  -0.019  -0.048   0.016  -0.002  -0.006
  0.037  -0.019  -0.019   0.164  -0.018  -0.002   0.017  -0.002
  0.009  -0.005  -0.048  -0.018   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0703: real time    0.0703
    FORCOR:  cpu time    0.0260: real time    0.0260
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -320.90641  -188.17024  -156.90761    -0.00000     0.00000   -58.66513
  Hartree     0.51558    30.27879    37.98055     0.00000    -0.00000   -14.06034
  E(xc)     -62.04219   -61.54056   -61.55861    -0.00000    -0.00000    -0.11557
  Local      76.65605   -71.43518  -107.16749    -0.00000    -0.00000    66.51083
  n-local   -14.94201   -13.77786   -16.64959    -0.54283    -0.15704     1.03071
  augment    -1.60246    -1.68602    -1.69023     0.00001     0.00000     0.02594
  Kinetic   275.45128   250.73231   266.03349     3.47088     0.90952    -0.36648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.45765     1.72906    17.36832    -0.00000    -0.00000    -5.64004
  in kB     730.80220   120.83063  1213.73450    -0.00000    -0.00000  -394.13753
  external pressure =      688.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.441E+01 0.150E+00 0.174E+02   -.459E+01 -.219E+00 -.180E+02   0.281E+00 0.749E-01 0.711E+00   0.326E-03 -.783E-03 0.962E-04
   -.441E+01 -.150E+00 -.174E+02   0.459E+01 0.219E+00 0.180E+02   -.281E+00 -.749E-01 -.711E+00   -.326E-03 0.783E-03 -.962E-04
   0.441E+01 -.150E+00 0.174E+02   -.459E+01 0.219E+00 -.180E+02   0.281E+00 -.749E-01 0.711E+00   0.326E-03 0.783E-03 0.962E-04
   -.441E+01 0.150E+00 -.174E+02   0.459E+01 -.219E+00 0.180E+02   -.281E+00 0.749E-01 -.711E+00   -.326E-03 -.783E-03 -.962E-04
 -----------------------------------------------------------------------------------------------
   0.109E-10 -.179E-10 0.535E-11   -.178E-14 0.352E-14 0.000E+00   0.000E+00 0.139E-16 -.111E-15   0.545E-14 -.145E-14 0.580E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18798      1.61771      0.38127         0.100916      0.004464      0.109114
      1.07028      0.56166      4.28981        -0.100916     -0.004464     -0.109114
      1.44624      0.56166      2.96217         0.100916     -0.004464      0.109114
     -0.18798      1.61771      1.70891        -0.100916      0.004464     -0.109114
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35016616 eV

  energy  without entropy=      -32.34447740  energy(sigma->0) =      -32.34732178
 
 d Force = 0.2533284E-03[ 0.744E-05, 0.499E-03]  d Energy = 0.2528990E-03 0.429E-06
 d Force = 0.7068096E-02[ 0.517E-02, 0.896E-02]  d Ewald  = 0.7068386E-02-0.291E-06


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


    POTLOK:  cpu time    0.0271: real time    0.0271


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




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


    WAVPRE:  cpu time    0.0058: real time    0.0058
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.2037: real time    1.2057


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1538: real time    0.1538
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2003: real time    0.2003

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3828375E-03  (-0.5552754E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4066205 magnetization 

 Broyden mixing:
  rms(total) = 0.14402E-02    rms(broyden)= 0.14394E-02
  rms(prec ) = 0.27949E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.93629835
  -Hartree energ DENC   =       -68.79597840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13148877
  PAW double counting   =      1845.99668054    -1848.82522518
  entropy T*S    EENTRO =        -0.00567536
  eigenvalues    EBANDS =         2.15549202
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35054899 eV

  energy without entropy =      -32.34487363  energy(sigma->0) =      -32.34771131


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1945: real time    0.1946
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2417: real time    0.2418

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1366618E-05  (-0.4773948E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4066265 magnetization 

 Broyden mixing:
  rms(total) = 0.90805E-03    rms(broyden)= 0.90798E-03
  rms(prec ) = 0.17204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0246
  2.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.93629835
  -Hartree energ DENC   =       -68.79988883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13178279
  PAW double counting   =      1846.29560069    -1849.12428006
  entropy T*S    EENTRO =        -0.00568122
  eigenvalues    EBANDS =         2.15924766
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35055036 eV

  energy without entropy =      -32.34486914  energy(sigma->0) =      -32.34770975


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1778: real time    0.1778
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2248: real time    0.2248

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.1281543E-05  (-0.4478872E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4066206 magnetization 

 Broyden mixing:
  rms(total) = 0.13822E-03    rms(broyden)= 0.13819E-03
  rms(prec ) = 0.28703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5650
  1.0109  2.1191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.93629835
  -Hartree energ DENC   =       -68.80474088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13215269
  PAW double counting   =      1846.68040278    -1849.50925339
  entropy T*S    EENTRO =        -0.00568971
  eigenvalues    EBANDS =         2.16391081
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35054908 eV

  energy without entropy =      -32.34485936  energy(sigma->0) =      -32.34770422


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1268: real time    0.1268
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1546: real time    0.1546

 eigenvalue-minimisations  :   284
 total energy-change (2. order) : 0.1925412E-07  (-0.5161560E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4066206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.93629835
  -Hartree energ DENC   =       -68.80400554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13209979
  PAW double counting   =      1846.67696980    -1849.50579618
  entropy T*S    EENTRO =        -0.00568863
  eigenvalues    EBANDS =         2.16320308
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35054906 eV

  energy without entropy =      -32.34486042  energy(sigma->0) =      -32.34770474


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8191       2 -45.8191       3 -45.8191       4 -45.8191
 
 
 
 E-fermi :  10.2964     XC(G=0): -13.1210     alpha+bet :-17.4857

 Fermi energy:        10.2964063810

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0244      2.00000
      2      -6.4698      2.00000
      3      -1.8707      2.00000
      4       0.3197      2.00000
      5       2.4567      2.00000
      6       5.3344      2.00000
      7       6.7081      2.00000
      8      10.3914      0.17894
      9      11.7274      0.00000
     10      14.6039      0.00000
     11      17.8765      0.00000
     12      20.8755      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4391      2.00000
      2      -5.0072      2.00000
      3      -3.2873      2.00000
      4      -0.5362      2.00000
      5       1.0176      2.00000
      6       1.4004      2.00000
      7       5.1304      2.00000
      8       7.9869      2.00000
      9      11.7234      0.00000
     10      14.8683      0.00000
     11      16.0388      0.00000
     12      21.7913      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7398      2.00000
      2      -8.2228      2.00000
      3      -1.1608      2.00000
      4       0.8752      2.00000
      5       1.9516      2.00000
      6       3.3885      2.00000
      7       5.1797      2.00000
      8       7.3224      2.00000
      9      13.1597      0.00000
     10      14.0377      0.00000
     11      17.1180      0.00000
     12      20.5927      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2193      2.00000
      2      -8.6078      2.00000
      3      -0.1274      2.00000
      4       1.9735      2.00000
      5       3.0237      2.00000
      6       5.1930      2.00000
      7       8.0395      2.00000
      8       9.7685      2.00000
      9      13.6952      0.00000
     10      15.2593      0.00000
     11      17.2073      0.00000
     12      18.3037      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6479      2.00000
      2      -5.3332      2.00000
      3      -3.1049      2.00000
      4      -1.3348      2.00000
      5       0.6607      2.00000
      6       2.7059      2.00000
      7       4.6041      2.00000
      8       7.4452      2.00000
      9      10.8731      0.00000
     10      12.7229      0.00000
     11      19.8367      0.00000
     12      21.6155      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2087      2.00000
      2      -5.8014      2.00000
      3      -2.7892      2.00000
      4      -1.1524      2.00000
      5       0.7513      2.00000
      6       2.4981      2.00000
      7       3.6263      2.00000
      8       5.2363      2.00000
      9      13.1139      0.00000
     10      14.9640      0.00000
     11      18.9533      0.00000
     12      21.8386      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2551      2.00000
      2      -7.6022      2.00000
      3      -2.8300      2.00000
      4       0.8234      2.00000
      5       2.1836      2.00000
      6       3.3927      2.00000
      7       4.4760      2.00000
      8       9.5642      2.00000
      9      10.5022      0.00361
     10      13.9850      0.00000
     11      15.3024      0.00000
     12      22.0273      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1173      2.00000
      2      -6.6652      2.00000
      3      -2.0246      2.00000
      4      -0.0889      2.00000
      5       1.2245      2.00000
      6       3.9754      2.00000
      7       5.3977      2.00000
      8       9.3252      2.00000
      9      10.2381      1.59055
     10      13.8421      0.00000
     11      19.7971      0.00000
     12      20.9667      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6227      2.00000
      2      -5.3199      2.00000
      3      -2.4331      2.00000
      4      -0.3790      2.00000
      5       0.6744      2.00000
      6       4.0742      2.00000
      7       5.3176      2.00000
      8       9.0980      2.00000
      9      10.8020      0.00000
     10      13.5323      0.00000
     11      19.7714      0.00000
     12      21.3895      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5776      2.00000
      2      -4.2947      2.00000
      3      -3.3188      2.00000
      4      -1.1515      2.00000
      5       1.3739      2.00000
      6       2.3434      2.00000
      7       6.5992      2.00000
      8       8.6372      2.00000
      9      11.3094      0.00000
     10      14.0991      0.00000
     11      16.6545      0.00000
     12      22.8459      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4525      2.00000
      2      -4.7327      2.00000
      3      -3.2091      2.00000
      4      -1.8565      2.00000
      5       0.6332      2.00000
      6       1.2268      2.00000
      7       4.5785      2.00000
      8       6.2601      2.00000
      9      13.2650      0.00000
     10      16.7070      0.00000
     11      18.4956      0.00000
     12      20.7571      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1713      2.00000
      2      -5.4402      2.00000
      3      -3.8483      2.00000
      4      -2.2515      2.00000
      5       1.7818      2.00000
      6       2.8605      2.00000
      7       4.9734      2.00000
      8       8.1137      2.00000
      9       9.8957      2.00000
     10      13.6361      0.00000
     11      19.4390      0.00000
     12      20.9989      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7433      2.00000
      2      -7.1057      2.00000
      3      -2.2598      2.00000
      4       1.8879      2.00000
      5       3.2914      2.00000
      6       6.4897      2.00000
      7       7.7401      2.00000
      8       9.5445      2.00000
      9      14.1589      0.00000
     10      15.2415      0.00000
     11      17.8373      0.00000
     12      18.3560      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2089      2.00000
      2      -4.2221      2.00000
      3      -3.2471      2.00000
      4      -0.4024      2.00000
      5       1.5688      2.00000
      6       2.6567      2.00000
      7       5.7815      2.00000
      8       7.6652      2.00000
      9      13.8104      0.00000
     10      15.0285      0.00000
     11      18.4312      0.00000
     12      20.6151      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6701      2.00000
      2      -6.3598      2.00000
      3      -3.5586      2.00000
      4      -0.3343      2.00000
      5       1.4754      2.00000
      6       2.2837      2.00000
      7       5.2349      2.00000
      8       7.1784      2.00000
      9      11.8747      0.00000
     10      15.3132      0.00000
     11      15.8420      0.00000
     12      21.9169      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5058      2.00000
      2      -7.9359      2.00000
      3      -0.2590      2.00000
      4       0.8051      2.00000
      5       2.0995      2.00000
      6       4.7713      2.00000
      7       6.7009      2.00000
      8      10.3819      0.22691
      9      11.5218      0.00000
     10      14.2617      0.00000
     11      17.8790      0.00000
     12      20.6407      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.001
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.203  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
 -0.000  -0.000   7.203  -0.004  -0.007 -16.184   0.006   0.010
 -0.002  -0.002  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.001  -0.001  -0.007  -0.001   7.194   0.010  -0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.694  -3.972   0.038   0.229   0.054   0.004   0.037   0.009
 -3.972   1.900  -0.025  -0.137  -0.036  -0.001  -0.020  -0.005
  0.038  -0.025   1.696  -0.091  -0.249   0.154  -0.019  -0.047
  0.229  -0.137  -0.091   1.852  -0.147  -0.019   0.165  -0.018
  0.054  -0.036  -0.249  -0.147   1.483  -0.048  -0.018   0.112
  0.004  -0.001   0.154  -0.019  -0.048   0.016  -0.002  -0.006
  0.037  -0.020  -0.019   0.165  -0.018  -0.002   0.017  -0.002
  0.009  -0.005  -0.047  -0.018   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0710: real time    0.0710
    FORCOR:  cpu time    0.0267: real time    0.0267
    FORHAR:  cpu time    0.0057: real time    0.0057
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.00137  -188.34985  -156.58539    -0.00000     0.00000   -58.86574
  Hartree     0.50836    30.27040    38.02518     0.00000    -0.00000   -14.09418
  E(xc)     -62.04451   -61.54317   -61.56040    -0.00000    -0.00000    -0.11645
  Local      76.73452   -71.28845  -107.45580    -0.00000    -0.00000    66.70950
  n-local   -14.94392   -13.78196   -16.64994    -0.54311    -0.15653     1.02773
  augment    -1.60270    -1.68608    -1.69137     0.00001     0.00000     0.02629
  Kinetic   275.47093   250.75794   266.03179     3.47432     0.91167    -0.32442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.44914     1.70664    17.44189    -0.00000    -0.00000    -5.63727
  in kB     730.20727   119.26351  1218.87525    -0.00000    -0.00000  -393.94401
  external pressure =      689.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.425E+01 0.119E+00 0.175E+02   -.441E+01 -.181E+00 -.181E+02   0.273E+00 0.724E-01 0.692E+00   -.917E-04 0.286E-03 0.201E-04
   -.425E+01 -.119E+00 -.175E+02   0.441E+01 0.181E+00 0.181E+02   -.273E+00 -.724E-01 -.692E+00   0.917E-04 -.286E-03 -.201E-04
   0.425E+01 -.119E+00 0.175E+02   -.441E+01 0.181E+00 -.181E+02   0.273E+00 -.724E-01 0.692E+00   -.917E-04 -.286E-03 0.201E-04
   -.425E+01 0.119E+00 -.175E+02   0.441E+01 -.181E+00 0.181E+02   -.273E+00 0.724E-01 -.692E+00   0.917E-04 0.286E-03 -.201E-04
 -----------------------------------------------------------------------------------------------
   0.110E-10 -.191E-10 0.560E-11   -.266E-14 0.352E-14 -.711E-14   0.555E-16 0.139E-16 -.111E-15   0.179E-14 0.139E-13 0.931E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18841      1.61811      0.38182         0.110602      0.010501      0.062385
      1.06985      0.56126      4.28926        -0.110602     -0.010501     -0.062385
      1.44667      0.56126      2.96272         0.110602     -0.010501      0.062385
     -0.18841      1.61811      1.70836        -0.110602      0.010501     -0.062385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35054906 eV

  energy  without entropy=      -32.34486042  energy(sigma->0) =      -32.34770474
 
 d Force = 0.3824281E-03[ 0.345E-03, 0.420E-03]  d Energy = 0.3828933E-03-0.465E-06
 d Force =-0.4765058E-01[-0.475E-01,-0.478E-01]  d Ewald  =-0.4765056E-01-0.135E-07


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


    POTLOK:  cpu time    0.0277: real time    0.0277


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000383  1 .order   -0.000382   -0.000420   -0.000345
  (g-gl).g = 0.423E-02      g.g   = 0.427E-02  gl.gl    = 0.162E-01
 g(Force)  = 0.427E-02   g(Stress)= 0.000E+00 ortho     =-0.729E-04
 gamma     =   0.26034
 trial     =   0.09896
 opt step  =   0.39583  (harmonic =   0.54866) maximal distance =0.00218801
 next E    =   -32.351331   (d E  =  -0.00117)


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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.0088: real time    1.0089


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1566: real time    0.1566
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2035: real time    0.2035

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.7006188E-03  (-0.5002011E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4068132 magnetization 

 Broyden mixing:
  rms(total) = 0.43358E-02    rms(broyden)= 0.43334E-02
  rms(prec ) = 0.84206E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.79460799
  -Hartree energ DENC   =       -68.86638850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13576384
  PAW double counting   =      1846.75745778    -1849.58628276
  entropy T*S    EENTRO =        -0.00567965
  eigenvalues    EBANDS =         2.07952062
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35124969 eV

  energy without entropy =      -32.34557004  energy(sigma->0) =      -32.34840987


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1902: real time    0.1902
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2370: real time    0.2371

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1104768E-04  (-0.4305223E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4068346 magnetization 

 Broyden mixing:
  rms(total) = 0.27306E-02    rms(broyden)= 0.27304E-02
  rms(prec ) = 0.51805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0193
  2.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.79460799
  -Hartree energ DENC   =       -68.87778771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13662089
  PAW double counting   =      1847.66152583    -1850.49074145
  entropy T*S    EENTRO =        -0.00569797
  eigenvalues    EBANDS =         2.09046069
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35126074 eV

  energy without entropy =      -32.34556278  energy(sigma->0) =      -32.34841176


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1773: real time    0.1773
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2242: real time    0.2242

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1296253E-04  (-0.4067590E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4068170 magnetization 

 Broyden mixing:
  rms(total) = 0.41702E-03    rms(broyden)= 0.41694E-03
  rms(prec ) = 0.86568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5645
  1.0088  2.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.79460799
  -Hartree energ DENC   =       -68.89240600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13773707
  PAW double counting   =      1848.80032021    -1851.63005338
  entropy T*S    EENTRO =        -0.00572407
  eigenvalues    EBANDS =         2.10451942
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35124778 eV

  energy without entropy =      -32.34552371  energy(sigma->0) =      -32.34838575


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1800: real time    0.1800
       DOS:  cpu time    0.0003: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2077: real time    0.2077

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.7670030E-07  (-0.4960087E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4068170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.79460799
  -Hartree energ DENC   =       -68.89021657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.13757917
  PAW double counting   =      1848.79158131    -1851.62124180
  entropy T*S    EENTRO =        -0.00572074
  eigenvalues    EBANDS =         2.10241195
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35124770 eV

  energy without entropy =      -32.34552696  energy(sigma->0) =      -32.34838733


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8197       2 -45.8197       3 -45.8197       4 -45.8197
 
 
 
 E-fermi :  10.2952     XC(G=0): -13.1201     alpha+bet :-17.4857

 Fermi energy:        10.2952095508

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0268      2.00000
      2      -6.4750      2.00000
      3      -1.8835      2.00000
      4       0.3262      2.00000
      5       2.4640      2.00000
      6       5.3130      2.00000
      7       6.6983      2.00000
      8      10.3862      0.19794
      9      11.7361      0.00000
     10      14.6079      0.00000
     11      17.8884      0.00000
     12      20.8989      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4427      2.00000
      2      -5.0159      2.00000
      3      -3.2835      2.00000
      4      -0.5478      2.00000
      5       1.0242      2.00000
      6       1.4029      2.00000
      7       5.1025      2.00000
      8       8.0036      2.00000
      9      11.7061      0.00000
     10      14.8580      0.00000
     11      16.0453      0.00000
     12      21.8041      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7439      2.00000
      2      -8.2268      2.00000
      3      -1.1569      2.00000
      4       0.8810      2.00000
      5       1.9308      2.00000
      6       3.3691      2.00000
      7       5.1854      2.00000
      8       7.3334      2.00000
      9      13.1386      0.00000
     10      14.0345      0.00000
     11      17.1150      0.00000
     12      20.5906      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2220      2.00000
      2      -8.6118      2.00000
      3      -0.1431      2.00000
      4       1.9814      2.00000
      5       3.0329      2.00000
      6       5.1660      2.00000
      7       8.0317      2.00000
      8       9.7781      2.00000
      9      13.6853      0.00000
     10      15.2701      0.00000
     11      17.2210      0.00000
     12      18.3085      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6504      2.00000
      2      -5.3408      2.00000
      3      -3.1022      2.00000
      4      -1.3318      2.00000
      5       0.6514      2.00000
      6       2.6761      2.00000
      7       4.6087      2.00000
      8       7.4586      2.00000
      9      10.8521      0.00000
     10      12.7348      0.00000
     11      19.8377      0.00000
     12      21.6190      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2126      2.00000
      2      -5.8095      2.00000
      3      -2.7848      2.00000
      4      -1.1465      2.00000
      5       0.7385      2.00000
      6       2.4891      2.00000
      7       3.6124      2.00000
      8       5.2477      2.00000
      9      13.0949      0.00000
     10      14.9504      0.00000
     11      18.9628      0.00000
     12      21.8618      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2599      2.00000
      2      -7.6059      2.00000
      3      -2.8267      2.00000
      4       0.8076      2.00000
      5       2.1915      2.00000
      6       3.3901      2.00000
      7       4.4583      2.00000
      8       9.5826      2.00000
      9      10.4841      0.00757
     10      13.9874      0.00000
     11      15.2923      0.00000
     12      22.0544      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1202      2.00000
      2      -6.6696      2.00000
      3      -2.0242      2.00000
      4      -0.0890      2.00000
      5       1.2147      2.00000
      6       3.9533      2.00000
      7       5.3969      2.00000
      8       9.3318      2.00000
      9      10.2369      1.59068
     10      13.8432      0.00000
     11      19.8177      0.00000
     12      20.9802      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6252      2.00000
      2      -5.3265      2.00000
      3      -2.4344      2.00000
      4      -0.3848      2.00000
      5       0.6786      2.00000
      6       4.0487      2.00000
      7       5.3175      2.00000
      8       9.1093      2.00000
      9      10.7883      0.00000
     10      13.5378      0.00000
     11      19.7915      0.00000
     12      21.3832      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5808      2.00000
      2      -4.3056      2.00000
      3      -3.3188      2.00000
      4      -1.1547      2.00000
      5       1.3736      2.00000
      6       2.3527      2.00000
      7       6.5671      2.00000
      8       8.6474      2.00000
      9      11.3023      0.00000
     10      14.0977      0.00000
     11      16.6554      0.00000
     12      22.8531      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4578      2.00000
      2      -4.7381      2.00000
      3      -3.2072      2.00000
      4      -1.8592      2.00000
      5       0.6318      2.00000
      6       1.2206      2.00000
      7       4.5846      2.00000
      8       6.2381      2.00000
      9      13.2472      0.00000
     10      16.6994      0.00000
     11      18.5177      0.00000
     12      20.7635      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1750      2.00000
      2      -5.4469      2.00000
      3      -3.8440      2.00000
      4      -2.2523      2.00000
      5       1.7643      2.00000
      6       2.8484      2.00000
      7       4.9698      2.00000
      8       8.1210      2.00000
      9       9.8947      2.00000
     10      13.6326      0.00000
     11      19.4448      0.00000
     12      21.0141      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7457      2.00000
      2      -7.1107      2.00000
      3      -2.2718      2.00000
      4       1.8953      2.00000
      5       3.3016      2.00000
      6       6.4577      2.00000
      7       7.7337      2.00000
      8       9.5476      2.00000
      9      14.1570      0.00000
     10      15.2586      0.00000
     11      17.8428      0.00000
     12      18.3652      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2118      2.00000
      2      -4.2297      2.00000
      3      -3.2573      2.00000
      4      -0.3964      2.00000
      5       1.5777      2.00000
      6       2.6519      2.00000
      7       5.7833      2.00000
      8       7.6353      2.00000
      9      13.8038      0.00000
     10      15.0308      0.00000
     11      18.4420      0.00000
     12      20.6361      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6756      2.00000
      2      -6.3635      2.00000
      3      -3.5555      2.00000
      4      -0.3466      2.00000
      5       1.4820      2.00000
      6       2.2808      2.00000
      7       5.2156      2.00000
      8       7.1801      2.00000
      9      11.8665      0.00000
     10      15.3034      0.00000
     11      15.8537      0.00000
     12      21.9289      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5085      2.00000
      2      -7.9400      2.00000
      3      -0.2678      2.00000
      4       0.8020      2.00000
      5       2.1082      2.00000
      6       4.7469      2.00000
      7       6.6961      2.00000
      8      10.3851      0.20381
      9      11.5210      0.00000
     10      14.2722      0.00000
     11      17.8854      0.00000
     12      20.6698      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.000
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.002  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.202  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
 -0.000  -0.000   7.202  -0.004  -0.007 -16.183   0.006   0.010
 -0.002  -0.002  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.000  -0.001  -0.007  -0.001   7.194   0.010  -0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.703  -3.977   0.035   0.233   0.046   0.004   0.037   0.008
 -3.977   1.902  -0.023  -0.138  -0.031  -0.001  -0.020  -0.004
  0.035  -0.023   1.695  -0.091  -0.248   0.154  -0.018  -0.047
  0.233  -0.138  -0.091   1.856  -0.148  -0.019   0.165  -0.018
  0.046  -0.031  -0.248  -0.148   1.483  -0.047  -0.018   0.112
  0.004  -0.001   0.154  -0.019  -0.047   0.016  -0.002  -0.006
  0.037  -0.020  -0.018   0.165  -0.018  -0.002   0.017  -0.002
  0.008  -0.004  -0.047  -0.018   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0703: real time    0.0703
    FORCOR:  cpu time    0.0260: real time    0.0260
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.27915  -188.89427  -155.62150    -0.00000     0.00000   -59.46700
  Hartree     0.48722    30.24400    38.15880     0.00000    -0.00000   -14.19449
  E(xc)     -62.05129   -61.55092   -61.56575     0.00000    -0.00000    -0.11911
  Local      76.96495   -70.84300  -108.31854    -0.00000    -0.00000    67.30197
  n-local   -14.94928   -13.79413   -16.65063    -0.54370    -0.15497     1.01876
  augment    -1.60339    -1.68622    -1.69477     0.00001     0.00000     0.02734
  Kinetic   275.52692   250.83774   266.02596     3.48098     0.91832    -0.19970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42380     1.64101    17.66138    -0.00000    -0.00000    -5.63223
  in kB     728.43691   114.67730  1234.21390    -0.00000    -0.00000  -393.59166
  external pressure =      692.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.378E+01 0.312E-01 0.176E+02   -.389E+01 -.669E-01 -.183E+02   0.246E+00 0.665E-01 0.635E+00   -.272E-03 0.814E-03 0.471E-04
   -.378E+01 -.312E-01 -.176E+02   0.389E+01 0.669E-01 0.183E+02   -.246E+00 -.665E-01 -.635E+00   0.272E-03 -.814E-03 -.471E-04
   0.378E+01 -.312E-01 0.176E+02   -.389E+01 0.669E-01 -.183E+02   0.246E+00 -.665E-01 0.635E+00   -.272E-03 -.814E-03 0.471E-04
   -.378E+01 0.312E-01 -.176E+02   0.389E+01 -.669E-01 0.183E+02   -.246E+00 0.665E-01 -.635E+00   0.272E-03 0.814E-03 -.471E-04
 -----------------------------------------------------------------------------------------------
   0.115E-10 -.174E-10 0.654E-11   -.444E-15 0.359E-14 0.355E-14   0.000E+00 -.139E-16 -.222E-15   -.594E-14 -.373E-13 -.213E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.18971      1.61932      0.38346         0.139870      0.031638     -0.078820
      1.06855      0.56005      4.28762        -0.139870     -0.031638      0.078820
      1.44797      0.56005      2.96436         0.139870     -0.031638     -0.078820
     -0.18971      1.61932      1.70672        -0.139870      0.031638      0.078820
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35124770 eV

  energy  without entropy=      -32.34552696  energy(sigma->0) =      -32.34838733
 
 d Force = 0.6968971E-03[ 0.360E-03, 0.103E-02]  d Energy = 0.6986465E-03-0.175E-05
 d Force =-0.1416907E+00[-0.141E+00,-0.143E+00]  d Ewald  =-0.1416904E+00-0.386E-06


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


    POTLOK:  cpu time    0.0268: real time    0.0268


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




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


    WAVPRE:  cpu time    0.0057: real time    0.0057
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.0568: real time    1.0568


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1604: real time    0.1604
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2073: real time    0.2159

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5896126E-03  (-0.2001388E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4071669 magnetization 

 Broyden mixing:
  rms(total) = 0.87046E-02    rms(broyden)= 0.86997E-02
  rms(prec ) = 0.16938E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.51688722
  -Hartree energ DENC   =       -69.01121788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14469002
  PAW double counting   =      1849.01192730    -1851.84158660
  entropy T*S    EENTRO =        -0.00587438
  eigenvalues    EBANDS =         1.93932362
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35065817 eV

  energy without entropy =      -32.34478379  energy(sigma->0) =      -32.34772098


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0269: real time    0.0354
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2076: real time    0.2076
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0219: real time    0.0220
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2607: real time    0.2608

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4277497E-04  (-0.1730680E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4072237 magnetization 

 Broyden mixing:
  rms(total) = 0.54687E-02    rms(broyden)= 0.54683E-02
  rms(prec ) = 0.10414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9991
  1.9991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.51688722
  -Hartree energ DENC   =       -69.03258467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14629433
  PAW double counting   =      1850.82645929    -1853.65684889
  entropy T*S    EENTRO =        -0.00591308
  eigenvalues    EBANDS =         1.95981233
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35070094 eV

  energy without entropy =      -32.34478786  energy(sigma->0) =      -32.34774440


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0346
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.2198: real time    0.2201
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0259: real time    0.0260
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2843: real time    0.2847

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.5366035E-04  (-0.1646793E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4071890 magnetization 

 Broyden mixing:
  rms(total) = 0.83472E-03    rms(broyden)= 0.83455E-03
  rms(prec ) = 0.17273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5633
  1.0056  2.1210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.51688722
  -Hartree energ DENC   =       -69.06169026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14852044
  PAW double counting   =      1853.01415159    -1855.84559008
  entropy T*S    EENTRO =        -0.00596639
  eigenvalues    EBANDS =         1.98784769
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35064728 eV

  energy without entropy =      -32.34468089  energy(sigma->0) =      -32.34766409


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0278
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1983: real time    0.1986
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0226: real time    0.0226
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2528: real time    0.2530

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.1568488E-06  (-0.2016320E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4071885 magnetization 

 Broyden mixing:
  rms(total) = 0.52150E-03    rms(broyden)= 0.52149E-03
  rms(prec ) = 0.73773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7559
  2.4778  1.2118  1.5781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.51688722
  -Hartree energ DENC   =       -69.05744076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14821324
  PAW double counting   =      1853.00631493    -1855.83761086
  entropy T*S    EENTRO =        -0.00595965
  eigenvalues    EBANDS =         1.98375623
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35064712 eV

  energy without entropy =      -32.34468747  energy(sigma->0) =      -32.34766730


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1589: real time    0.1591
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1897: real time    0.1898

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.4515049E-06  (-0.4457551E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4071885 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.51688722
  -Hartree energ DENC   =       -69.05758237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14825295
  PAW double counting   =      1853.42582474    -1856.25711898
  entropy T*S    EENTRO =        -0.00596026
  eigenvalues    EBANDS =         1.98385660
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35064758 eV

  energy without entropy =      -32.34468732  energy(sigma->0) =      -32.34766745


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8210       2 -45.8210       3 -45.8210       4 -45.8210
 
 
 
 E-fermi :  10.2937     XC(G=0): -13.1183     alpha+bet :-17.4857

 Fermi energy:        10.2936795777

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0317      2.00000
      2      -6.4855      2.00000
      3      -1.9086      2.00000
      4       0.3396      2.00000
      5       2.4790      2.00000
      6       5.2689      2.00000
      7       6.6809      2.00000
      8      10.3767      0.24012
      9      11.7519      0.00000
     10      14.6145      0.00000
     11      17.9114      0.00000
     12      20.9458      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4499      2.00000
      2      -5.0334      2.00000
      3      -3.2757      2.00000
      4      -0.5704      2.00000
      5       1.0375      2.00000
      6       1.4076      2.00000
      7       5.0476      2.00000
      8       8.0363      2.00000
      9      11.6725      0.00000
     10      14.8368      0.00000
     11      16.0581      0.00000
     12      21.8285      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7521      2.00000
      2      -8.2346      2.00000
      3      -1.1489      2.00000
      4       0.8926      2.00000
      5       1.8897      2.00000
      6       3.3310      2.00000
      7       5.1969      2.00000
      8       7.3554      2.00000
      9      13.0959      0.00000
     10      14.0279      0.00000
     11      17.1094      0.00000
     12      20.5867      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2273      2.00000
      2      -8.6199      2.00000
      3      -0.1745      2.00000
      4       1.9979      2.00000
      5       3.0521      2.00000
      6       5.1124      2.00000
      7       8.0164      2.00000
      8       9.7986      2.00000
      9      13.6630      0.00000
     10      15.2900      0.00000
     11      17.2482      0.00000
     12      18.3191      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6554      2.00000
      2      -5.3561      2.00000
      3      -3.0965      2.00000
      4      -1.3253      2.00000
      5       0.6336      2.00000
      6       2.6176      2.00000
      7       4.6172      2.00000
      8       7.4851      2.00000
      9      10.8105      0.00000
     10      12.7592      0.00000
     11      19.8351      0.00000
     12      21.6246      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2204      2.00000
      2      -5.8258      2.00000
      3      -2.7759      2.00000
      4      -1.1344      2.00000
      5       0.7136      2.00000
      6       2.4687      2.00000
      7       3.5875      2.00000
      8       5.2702      2.00000
      9      13.0567      0.00000
     10      14.9227      0.00000
     11      18.9818      0.00000
     12      21.9064      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2696      2.00000
      2      -7.6132      2.00000
      3      -2.8200      2.00000
      4       0.7760      2.00000
      5       2.2080      2.00000
      6       3.3845      2.00000
      7       4.4240      2.00000
      8       9.6161      2.00000
      9      10.4508      0.02625
     10      13.9917      0.00000
     11      15.2728      0.00000
     12      22.1046      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1259      2.00000
      2      -6.6786      2.00000
      3      -2.0232      2.00000
      4      -0.0893      2.00000
      5       1.1960      2.00000
      6       3.9098      2.00000
      7       5.3950      2.00000
      8       9.3414      2.00000
      9      10.2376      1.57268
     10      13.8461      0.00000
     11      19.8572      0.00000
     12      21.0074      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6302      2.00000
      2      -5.3399      2.00000
      3      -2.4367      2.00000
      4      -0.3956      2.00000
      5       0.6874      2.00000
      6       3.9976      2.00000
      7       5.3182      2.00000
      8       9.1311      2.00000
      9      10.7614      0.00000
     10      13.5488      0.00000
     11      19.8289      0.00000
     12      21.3670      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5869      2.00000
      2      -4.3280      2.00000
      3      -3.3182      2.00000
      4      -1.1604      2.00000
      5       1.3724      2.00000
      6       2.3719      2.00000
      7       6.5039      2.00000
      8       8.6665      2.00000
      9      11.2899      0.00000
     10      14.0943      0.00000
     11      16.6565      0.00000
     12      22.8583      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4681      2.00000
      2      -4.7490      2.00000
      3      -3.2032      2.00000
      4      -1.8642      2.00000
      5       0.6295      2.00000
      6       1.2083      2.00000
      7       4.5962      2.00000
      8       6.1948      2.00000
      9      13.2121      0.00000
     10      16.6843      0.00000
     11      18.5619      0.00000
     12      20.7750      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1822      2.00000
      2      -5.4601      2.00000
      3      -3.8353      2.00000
      4      -2.2539      2.00000
      5       1.7301      2.00000
      6       2.8250      2.00000
      7       4.9625      2.00000
      8       8.1324      2.00000
      9       9.8957      2.00000
     10      13.6264      0.00000
     11      19.4565      0.00000
     12      21.0402      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7505      2.00000
      2      -7.1208      2.00000
      3      -2.2955      2.00000
      4       1.9107      2.00000
      5       3.3226      2.00000
      6       6.3929      2.00000
      7       7.7228      2.00000
      8       9.5547      2.00000
      9      14.1507      0.00000
     10      15.2917      0.00000
     11      17.8511      0.00000
     12      18.3842      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2176      2.00000
      2      -4.2459      2.00000
      3      -3.2762      2.00000
      4      -0.3839      2.00000
      5       1.5957      2.00000
      6       2.6416      2.00000
      7       5.7864      2.00000
      8       7.5771      2.00000
      9      13.7909      0.00000
     10      15.0352      0.00000
     11      18.4624      0.00000
     12      20.6784      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6867      2.00000
      2      -6.3708      2.00000
      3      -3.5492      2.00000
      4      -0.3712      2.00000
      5       1.4952      2.00000
      6       2.2753      2.00000
      7       5.1775      2.00000
      8       7.1826      2.00000
      9      11.8512      0.00000
     10      15.2831      0.00000
     11      15.8786      0.00000
     12      21.9496      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5139      2.00000
      2      -7.9483      2.00000
      3      -0.2858      2.00000
      4       0.7970      2.00000
      5       2.1261      2.00000
      6       4.6985      2.00000
      7       6.6863      2.00000
      8      10.3928      0.16095
      9      11.5170      0.00000
     10      14.2931      0.00000
     11      17.8980      0.00000
     12      20.7279      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579  -0.000   0.000   0.000   0.000  -0.002  -0.000
 12.579  16.704  -0.000   0.000   0.000   0.000  -0.003  -0.000
 -0.000  -0.000  -3.682   0.002   0.005   7.202  -0.003  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.003   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
  0.000   0.000   7.202  -0.003  -0.007 -16.183   0.005   0.010
 -0.002  -0.003  -0.003   7.200  -0.001   0.005 -16.176   0.000
 -0.000  -0.000  -0.007  -0.001   7.194   0.010   0.000 -16.170
 total augmentation occupancy for first ion, spin component:           1
  8.719  -3.986   0.030   0.242   0.031   0.003   0.039   0.005
 -3.986   1.907  -0.020  -0.142  -0.021  -0.001  -0.020  -0.003
  0.030  -0.020   1.692  -0.090  -0.246   0.153  -0.018  -0.047
  0.242  -0.142  -0.090   1.864  -0.150  -0.018   0.166  -0.019
  0.031  -0.021  -0.246  -0.150   1.483  -0.047  -0.019   0.112
  0.003  -0.001   0.153  -0.018  -0.047   0.016  -0.002  -0.006
  0.039  -0.020  -0.018   0.166  -0.019  -0.002   0.017  -0.002
  0.005  -0.003  -0.047  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0194: real time    0.0194
    FORLOC:  cpu time    0.0020: real time    0.0020
    FORNL :  cpu time    0.0231: real time    0.0231
    STRESS:  cpu time    0.0758: real time    0.0758
    FORCOR:  cpu time    0.0286: real time    0.0286
    FORHAR:  cpu time    0.0059: real time    0.0059
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -321.80248  -190.00793  -153.70681     0.00000     0.00000   -60.66701
  Hartree     0.44916    30.18523    38.42282     0.00000    -0.00000   -14.39147
  E(xc)     -62.06424   -61.56622   -61.57623    -0.00000    -0.00000    -0.12445
  Local      77.39836   -69.92848  -110.02899    -0.00000    -0.00000    68.47629
  n-local   -14.95738   -13.81812   -16.65041    -0.54459    -0.15194     1.00087
  augment    -1.60473    -1.68633    -1.70143     0.00001    -0.00000     0.02946
  Kinetic   275.61689   251.01561   266.01169     3.48084     0.93412     0.04157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36340     1.52158    18.09845    -0.00000    -0.00000    -5.63474
  in kB     724.21613   106.33140  1264.75742    -0.00000    -0.00000  -393.76727
  external pressure =      698.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.284E+01 -.139E+00 0.179E+02   -.283E+01 0.160E+00 -.187E+02   0.199E+00 0.608E-01 0.520E+00   0.166E-04 0.150E-03 0.587E-03
   -.284E+01 0.139E+00 -.179E+02   0.283E+01 -.160E+00 0.187E+02   -.199E+00 -.608E-01 -.520E+00   -.166E-04 -.150E-03 -.587E-03
   0.284E+01 0.139E+00 0.179E+02   -.283E+01 -.160E+00 -.187E+02   0.199E+00 -.608E-01 0.520E+00   0.166E-04 -.150E-03 0.587E-03
   -.284E+01 -.139E+00 -.179E+02   0.283E+01 0.160E+00 0.187E+02   -.199E+00 0.608E-01 -.520E+00   -.166E-04 0.150E-03 -.587E-03
 -----------------------------------------------------------------------------------------------
   0.115E-10 -.196E-10 0.670E-11   0.355E-14 0.350E-14 -.711E-14   -.278E-16 0.000E+00 0.000E+00   0.546E-14 0.150E-13 -.527E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19230      1.62172      0.38674         0.201508      0.082547     -0.365771
      1.06596      0.55765      4.28434        -0.201508     -0.082547      0.365771
      1.45056      0.55765      2.96764         0.201508     -0.082547     -0.365771
     -0.19230      1.62172      1.70344        -0.201508      0.082547      0.365771
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35064758 eV

  energy  without entropy=      -32.34468732  energy(sigma->0) =      -32.34766745
 
 d Force =-0.5983639E-03[-0.192E-02, 0.720E-03]  d Energy =-0.6001266E-03 0.176E-05
 d Force =-0.2777243E+00[-0.274E+00,-0.281E+00]  d Ewald  =-0.2777208E+00-0.349E-05


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


    POTLOK:  cpu time    0.0306: real time    0.0306


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




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


    WAVPRE:  cpu time    0.0066: real time    0.0066
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0036: real time    0.0036
     LOOP+:  cpu time    1.3962: real time    1.4058


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0269: real time    0.0269
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1955: real time    0.1957
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0283: real time    0.0284
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2548: real time    0.2551

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.7091607E-03  (-0.1057491E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069046 magnetization 

 Broyden mixing:
  rms(total) = 0.63230E-02    rms(broyden)= 0.63194E-02
  rms(prec ) = 0.12358E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71800200
  -Hartree energ DENC   =       -68.96895621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14304483
  PAW double counting   =      1853.41957772    -1856.25086020
  entropy T*S    EENTRO =        -0.00582276
  eigenvalues    EBANDS =         2.10069537
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35135629 eV

  energy without entropy =      -32.34553353  energy(sigma->0) =      -32.34844491


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2177: real time    0.2180
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0198: real time    0.0198
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2691: real time    0.2694

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.2044405E-04  (-0.9185090E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4068991 magnetization 

 Broyden mixing:
  rms(total) = 0.39827E-02    rms(broyden)= 0.39824E-02
  rms(prec ) = 0.75791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0297
  2.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71800200
  -Hartree energ DENC   =       -68.95243745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14180076
  PAW double counting   =      1852.16862745    -1854.99930050
  entropy T*S    EENTRO =        -0.00579590
  eigenvalues    EBANDS =         2.08476394
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35137673 eV

  energy without entropy =      -32.34558083  energy(sigma->0) =      -32.34847878


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0419
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2151: real time    0.2155
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2814: real time    0.2820

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.3035435E-04  (-0.8643097E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069208 magnetization 

 Broyden mixing:
  rms(total) = 0.60131E-03    rms(broyden)= 0.60118E-03
  rms(prec ) = 0.12402E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5651
  1.0156  2.1145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71800200
  -Hartree energ DENC   =       -68.93369014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14036768
  PAW double counting   =      1850.50629720    -1853.33630401
  entropy T*S    EENTRO =        -0.00575686
  eigenvalues    EBANDS =         2.06677479
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35134637 eV

  energy without entropy =      -32.34558952  energy(sigma->0) =      -32.34846795


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0263: real time    0.0264
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1822: real time    0.1824
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0196: real time    0.0196
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2320: real time    0.2324

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2950310E-07  (-0.1064088E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069215 magnetization 

 Broyden mixing:
  rms(total) = 0.38058E-03    rms(broyden)= 0.38057E-03
  rms(prec ) = 0.53452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7862
  2.5390  1.2054  1.6143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71800200
  -Hartree energ DENC   =       -68.93647244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14056614
  PAW double counting   =      1850.51419102    -1853.34428682
  entropy T*S    EENTRO =        -0.00576172
  eigenvalues    EBANDS =         2.06945245
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35134640 eV

  energy without entropy =      -32.34558469  energy(sigma->0) =      -32.34846555


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0257
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1371: real time    0.1372
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1657: real time    0.1658

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.2264926E-07  (-0.2337735E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069215 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.71800200
  -Hartree energ DENC   =       -68.93640182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14053852
  PAW double counting   =      1850.19738694    -1853.02748094
  entropy T*S    EENTRO =        -0.00576126
  eigenvalues    EBANDS =         2.06940721
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35134638 eV

  energy without entropy =      -32.34558512  energy(sigma->0) =      -32.34846575


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8201       2 -45.8201       3 -45.8201       4 -45.8201
 
 
 
 E-fermi :  10.2947     XC(G=0): -13.1196     alpha+bet :-17.4857

 Fermi energy:        10.2946825977

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0282      2.00000
      2      -6.4779      2.00000
      3      -1.8904      2.00000
      4       0.3298      2.00000
      5       2.4681      2.00000
      6       5.3010      2.00000
      7       6.6932      2.00000
      8      10.3835      0.20894
      9      11.7407      0.00000
     10      14.6099      0.00000
     11      17.8948      0.00000
     12      20.9117      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4447      2.00000
      2      -5.0207      2.00000
      3      -3.2814      2.00000
      4      -0.5541      2.00000
      5       1.0278      2.00000
      6       1.4042      2.00000
      7       5.0873      2.00000
      8       8.0127      2.00000
      9      11.6968      0.00000
     10      14.8523      0.00000
     11      16.0488      0.00000
     12      21.8110      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7462      2.00000
      2      -8.2289      2.00000
      3      -1.1547      2.00000
      4       0.8841      2.00000
      5       1.9195      2.00000
      6       3.3586      2.00000
      7       5.1886      2.00000
      8       7.3394      2.00000
      9      13.1269      0.00000
     10      14.0327      0.00000
     11      17.1134      0.00000
     12      20.5895      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2234      2.00000
      2      -8.6141      2.00000
      3      -0.1518      2.00000
      4       1.9858      2.00000
      5       3.0381      2.00000
      6       5.1513      2.00000
      7       8.0275      2.00000
      8       9.7836      2.00000
      9      13.6796      0.00000
     10      15.2758      0.00000
     11      17.2285      0.00000
     12      18.3112      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6518      2.00000
      2      -5.3450      2.00000
      3      -3.1006      2.00000
      4      -1.3300      2.00000
      5       0.6464      2.00000
      6       2.6599      2.00000
      7       4.6111      2.00000
      8       7.4659      2.00000
      9      10.8407      0.00000
     10      12.7414      0.00000
     11      19.8376      0.00000
     12      21.6207      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2148      2.00000
      2      -5.8140      2.00000
      3      -2.7824      2.00000
      4      -1.1432      2.00000
      5       0.7316      2.00000
      6       2.4838      2.00000
      7       3.6052      2.00000
      8       5.2539      2.00000
      9      13.0844      0.00000
     10      14.9428      0.00000
     11      18.9680      0.00000
     12      21.8741      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2626      2.00000
      2      -7.6079      2.00000
      3      -2.8249      2.00000
      4       0.7989      2.00000
      5       2.1959      2.00000
      6       3.3886      2.00000
      7       4.4487      2.00000
      8       9.5922      2.00000
      9      10.4745      0.01098
     10      13.9886      0.00000
     11      15.2869      0.00000
     12      22.0686      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1218      2.00000
      2      -6.6721      2.00000
      3      -2.0239      2.00000
      4      -0.0891      2.00000
      5       1.2094      2.00000
      6       3.9412      2.00000
      7       5.3964      2.00000
      8       9.3349      2.00000
      9      10.2366      1.58838
     10      13.8439      0.00000
     11      19.8287      0.00000
     12      20.9876      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6266      2.00000
      2      -5.3302      2.00000
      3      -2.4351      2.00000
      4      -0.3878      2.00000
      5       0.6810      2.00000
      6       4.0347      2.00000
      7       5.3176      2.00000
      8       9.1154      2.00000
      9      10.7809      0.00000
     10      13.5408      0.00000
     11      19.8021      0.00000
     12      21.3791      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5825      2.00000
      2      -4.3117      2.00000
      3      -3.3187      2.00000
      4      -1.1564      2.00000
      5       1.3733      2.00000
      6       2.3579      2.00000
      7       6.5496      2.00000
      8       8.6529      2.00000
      9      11.2987      0.00000
     10      14.0968      0.00000
     11      16.6558      0.00000
     12      22.8552      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4606      2.00000
      2      -4.7411      2.00000
      3      -3.2061      2.00000
      4      -1.8606      2.00000
      5       0.6312      2.00000
      6       1.2172      2.00000
      7       4.5879      2.00000
      8       6.2261      2.00000
      9      13.2375      0.00000
     10      16.6952      0.00000
     11      18.5298      0.00000
     12      20.7669      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1770      2.00000
      2      -5.4505      2.00000
      3      -3.8417      2.00000
      4      -2.2528      2.00000
      5       1.7549      2.00000
      6       2.8419      2.00000
      7       4.9678      2.00000
      8       8.1246      2.00000
      9       9.8946      2.00000
     10      13.6308      0.00000
     11      19.4480      0.00000
     12      21.0218      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7471      2.00000
      2      -7.1135      2.00000
      3      -2.2784      2.00000
      4       1.8994      2.00000
      5       3.3073      2.00000
      6       6.4400      2.00000
      7       7.7304      2.00000
      8       9.5495      2.00000
      9      14.1557      0.00000
     10      15.2679      0.00000
     11      17.8455      0.00000
     12      18.3704      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2134      2.00000
      2      -4.2340      2.00000
      3      -3.2627      2.00000
      4      -0.3931      2.00000
      5       1.5826      2.00000
      6       2.6491      2.00000
      7       5.7843      2.00000
      8       7.6192      2.00000
      9      13.8003      0.00000
     10      15.0321      0.00000
     11      18.4477      0.00000
     12      20.6477      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6787      2.00000
      2      -6.3655      2.00000
      3      -3.5538      2.00000
      4      -0.3534      2.00000
      5       1.4855      2.00000
      6       2.2792      2.00000
      7       5.2051      2.00000
      8       7.1809      2.00000
      9      11.8622      0.00000
     10      15.2980      0.00000
     11      15.8604      0.00000
     12      21.9350      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5100      2.00000
      2      -7.9423      2.00000
      3      -0.2727      2.00000
      4       0.8005      2.00000
      5       2.1130      2.00000
      6       4.7335      2.00000
      7       6.6934      2.00000
      8      10.3870      0.19170
      9      11.5203      0.00000
     10      14.2779      0.00000
     11      17.8888      0.00000
     12      20.6857      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.000
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.003  -0.001
  0.000   0.000  -3.682   0.002   0.005   7.202  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
 -0.000  -0.000   7.202  -0.004  -0.007 -16.183   0.006   0.010
 -0.002  -0.003  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.000  -0.001  -0.007  -0.001   7.194   0.010  -0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  8.707  -3.979   0.034   0.236   0.042   0.003   0.038   0.007
 -3.979   1.903  -0.022  -0.140  -0.028  -0.001  -0.020  -0.004
  0.034  -0.022   1.694  -0.091  -0.247   0.153  -0.018  -0.047
  0.236  -0.140  -0.091   1.858  -0.149  -0.018   0.165  -0.019
  0.042  -0.028  -0.247  -0.149   1.483  -0.047  -0.019   0.112
  0.003  -0.001   0.153  -0.018  -0.047   0.016  -0.002  -0.006
  0.038  -0.020  -0.018   0.165  -0.019  -0.002   0.017  -0.002
  0.007  -0.004  -0.047  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0175: real time    0.0175
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0218: real time    0.0218
    STRESS:  cpu time    0.0703: real time    0.0703
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.42639  -189.19520  -155.09674     0.00000     0.00000   -59.79510
  Hartree     0.47613    30.22876    38.23172     0.00000    -0.00000   -14.24881
  E(xc)     -62.05487   -61.55513   -61.56870    -0.00000    -0.00000    -0.12058
  Local      77.08750   -70.59613  -108.78862    -0.00000    -0.00000    67.62405
  n-local   -14.95195   -13.80079   -16.65073    -0.54395    -0.15411     1.01383
  augment    -1.60375    -1.68627    -1.69660     0.00001    -0.00000     0.02792
  Kinetic   275.55547   250.88406   266.02189     3.48259     0.92224    -0.13237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40996     1.60712    17.78004    -0.00000    -0.00000    -5.63108
  in kB     727.46942   112.30891  1242.50585    -0.00000    -0.00000  -393.51141
  external pressure =      694.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.353E+01 -.144E-01 0.177E+02   -.360E+01 -.469E-02 -.184E+02   0.233E+00 0.640E-01 0.604E+00   -.198E-04 -.752E-04 -.417E-03
   -.353E+01 0.144E-01 -.177E+02   0.360E+01 0.469E-02 0.184E+02   -.233E+00 -.640E-01 -.604E+00   0.198E-04 0.752E-04 0.417E-03
   0.353E+01 0.144E-01 0.177E+02   -.360E+01 0.469E-02 -.184E+02   0.233E+00 -.640E-01 0.604E+00   -.198E-04 0.752E-04 -.417E-03
   -.353E+01 -.144E-01 -.177E+02   0.360E+01 -.469E-02 0.184E+02   -.233E+00 0.640E-01 -.604E+00   0.198E-04 -.752E-04 0.417E-03
 -----------------------------------------------------------------------------------------------
   0.121E-10 -.192E-10 0.700E-11   -.178E-14 0.369E-14 -.355E-14   -.555E-16 0.139E-16 -.111E-15   -.821E-14 0.183E-14 -.700E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19042      1.61997      0.38435         0.156208      0.044864     -0.156611
      1.06784      0.55940      4.28672        -0.156208     -0.044864      0.156611
      1.44868      0.55940      2.96525         0.156208     -0.044864     -0.156611
     -0.19042      1.61997      1.70582        -0.156208      0.044864      0.156611
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35134638 eV

  energy  without entropy=      -32.34558512  energy(sigma->0) =      -32.34846575
 
 d Force = 0.6982095E-03[ 0.290E-05, 0.139E-02]  d Energy = 0.6988057E-03-0.596E-06
 d Force = 0.2011161E+00[ 0.203E+00, 0.199E+00]  d Ewald  = 0.2011148E+00 0.137E-05


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


    POTLOK:  cpu time    0.0277: real time    0.0277


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.3885: real time    1.3902


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1552: real time    0.1553
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0185: real time    0.0185
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2027: real time    0.2027

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2541550E-03  (-0.2579261E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069542 magnetization 

 Broyden mixing:
  rms(total) = 0.78556E-03    rms(broyden)= 0.78513E-03
  rms(prec ) = 0.15822E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.70097648
  -Hartree energ DENC   =       -68.94428165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14101679
  PAW double counting   =      1850.20567557    -1853.03577622
  entropy T*S    EENTRO =        -0.00585314
  eigenvalues    EBANDS =         2.05962760
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35160056 eV

  energy without entropy =      -32.34574742  energy(sigma->0) =      -32.34867399


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0260: real time    0.0260
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1903: real time    0.1903
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2384: real time    0.2385

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.4648631E-06  (-0.1380353E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069553 magnetization 

 Broyden mixing:
  rms(total) = 0.51311E-03    rms(broyden)= 0.51308E-03
  rms(prec ) = 0.95295E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1154
  2.1154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.70097648
  -Hartree energ DENC   =       -68.94638670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14118179
  PAW double counting   =      1850.29964245    -1853.12980142
  entropy T*S    EENTRO =        -0.00585529
  eigenvalues    EBANDS =         2.06162765
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35160102 eV

  energy without entropy =      -32.34574574  energy(sigma->0) =      -32.34867338


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1665: real time    0.1666
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1951: real time    0.1952

 eigenvalue-minimisations  :   348
 total energy-change (2. order) : 0.2698499E-06  (-0.1119169E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4069553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.70097648
  -Hartree energ DENC   =       -68.94890205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14137695
  PAW double counting   =      1850.47856214    -1853.30879496
  entropy T*S    EENTRO =        -0.00585835
  eigenvalues    EBANDS =         2.06402503
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35160075 eV

  energy without entropy =      -32.34574241  energy(sigma->0) =      -32.34867158


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8199       2 -45.8199       3 -45.8199       4 -45.8199
 
 
 
 E-fermi :  10.2945     XC(G=0): -13.1194     alpha+bet :-17.4857

 Fermi energy:        10.2944786131

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0283      2.00000
      2      -6.4781      2.00000
      3      -1.8906      2.00000
      4       0.3290      2.00000
      5       2.4664      2.00000
      6       5.3002      2.00000
      7       6.6937      2.00000
      8      10.3814      0.21901
      9      11.7436      0.00000
     10      14.6105      0.00000
     11      17.8946      0.00000
     12      20.9117      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4449      2.00000
      2      -5.0213      2.00000
      3      -3.2816      2.00000
      4      -0.5543      2.00000
      5       1.0269      2.00000
      6       1.4043      2.00000
      7       5.0857      2.00000
      8       8.0143      2.00000
      9      11.6949      0.00000
     10      14.8533      0.00000
     11      16.0487      0.00000
     12      21.8130      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7464      2.00000
      2      -8.2290      2.00000
      3      -1.1553      2.00000
      4       0.8834      2.00000
      5       1.9185      2.00000
      6       3.3594      2.00000
      7       5.1870      2.00000
      8       7.3388      2.00000
      9      13.1262      0.00000
     10      14.0357      0.00000
     11      17.1132      0.00000
     12      20.5893      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2236      2.00000
      2      -8.6142      2.00000
      3      -0.1522      2.00000
      4       1.9847      2.00000
      5       3.0368      2.00000
      6       5.1515      2.00000
      7       8.0245      2.00000
      8       9.7832      2.00000
      9      13.6812      0.00000
     10      15.2786      0.00000
     11      17.2315      0.00000
     12      18.3106      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6519      2.00000
      2      -5.3456      2.00000
      3      -3.1012      2.00000
      4      -1.3303      2.00000
      5       0.6469      2.00000
      6       2.6571      2.00000
      7       4.6119      2.00000
      8       7.4691      2.00000
      9      10.8353      0.00000
     10      12.7434      0.00000
     11      19.8369      0.00000
     12      21.6254      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2148      2.00000
      2      -5.8148      2.00000
      3      -2.7827      2.00000
      4      -1.1437      2.00000
      5       0.7324      2.00000
      6       2.4829      2.00000
      7       3.6038      2.00000
      8       5.2542      2.00000
      9      13.0844      0.00000
     10      14.9436      0.00000
     11      18.9677      0.00000
     12      21.8751      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2629      2.00000
      2      -7.6080      2.00000
      3      -2.8253      2.00000
      4       0.7986      2.00000
      5       2.1950      2.00000
      6       3.3878      2.00000
      7       4.4480      2.00000
      8       9.5945      2.00000
      9      10.4718      0.01217
     10      13.9898      0.00000
     11      15.2873      0.00000
     12      22.0724      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1219      2.00000
      2      -6.6722      2.00000
      3      -2.0244      2.00000
      4      -0.0900      2.00000
      5       1.2087      2.00000
      6       3.9410      2.00000
      7       5.3954      2.00000
      8       9.3354      2.00000
      9      10.2377      1.57839
     10      13.8439      0.00000
     11      19.8288      0.00000
     12      20.9906      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6267      2.00000
      2      -5.3305      2.00000
      3      -2.4356      2.00000
      4      -0.3878      2.00000
      5       0.6796      2.00000
      6       4.0336      2.00000
      7       5.3181      2.00000
      8       9.1182      2.00000
      9      10.7771      0.00000
     10      13.5418      0.00000
     11      19.8017      0.00000
     12      21.3816      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5826      2.00000
      2      -4.3124      2.00000
      3      -3.3187      2.00000
      4      -1.1568      2.00000
      5       1.3732      2.00000
      6       2.3567      2.00000
      7       6.5482      2.00000
      8       8.6557      2.00000
      9      11.2955      0.00000
     10      14.0973      0.00000
     11      16.6567      0.00000
     12      22.8590      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4609      2.00000
      2      -4.7409      2.00000
      3      -3.2069      2.00000
      4      -1.8616      2.00000
      5       0.6311      2.00000
      6       1.2168      2.00000
      7       4.5879      2.00000
      8       6.2253      2.00000
      9      13.2379      0.00000
     10      16.6956      0.00000
     11      18.5295      0.00000
     12      20.7692      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1772      2.00000
      2      -5.4505      2.00000
      3      -3.8421      2.00000
      4      -2.2537      2.00000
      5       1.7533      2.00000
      6       2.8426      2.00000
      7       4.9676      2.00000
      8       8.1241      2.00000
      9       9.8964      2.00000
     10      13.6292      0.00000
     11      19.4509      0.00000
     12      21.0198      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7472      2.00000
      2      -7.1137      2.00000
      3      -2.2785      2.00000
      4       1.8982      2.00000
      5       3.3057      2.00000
      6       6.4384      2.00000
      7       7.7313      2.00000
      8       9.5483      2.00000
      9      14.1583      0.00000
     10      15.2702      0.00000
     11      17.8451      0.00000
     12      18.3699      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2136      2.00000
      2      -4.2346      2.00000
      3      -3.2626      2.00000
      4      -0.3937      2.00000
      5       1.5815      2.00000
      6       2.6491      2.00000
      7       5.7844      2.00000
      8       7.6183      2.00000
      9      13.8005      0.00000
     10      15.0320      0.00000
     11      18.4483      0.00000
     12      20.6479      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6790      2.00000
      2      -6.3656      2.00000
      3      -3.5542      2.00000
      4      -0.3539      2.00000
      5       1.4850      2.00000
      6       2.2783      2.00000
      7       5.2047      2.00000
      8       7.1812      2.00000
      9      11.8617      0.00000
     10      15.2988      0.00000
     11      15.8603      0.00000
     12      21.9367      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5101      2.00000
      2      -7.9424      2.00000
      3      -0.2731      2.00000
      4       0.7992      2.00000
      5       2.1125      2.00000
      6       4.7332      2.00000
      7       6.6913      2.00000
      8      10.3871      0.19043
      9      11.5211      0.00000
     10      14.2807      0.00000
     11      17.8888      0.00000
     12      20.6872      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.000
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.003  -0.000
  0.000   0.000  -3.682   0.002   0.005   7.202  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
 -0.000  -0.000   7.202  -0.004  -0.007 -16.183   0.006   0.010
 -0.002  -0.003  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.000  -0.000  -0.007  -0.001   7.194   0.010  -0.000 -16.170
 total augmentation occupancy for first ion, spin component:           1
  8.708  -3.980   0.033   0.235   0.040   0.003   0.038   0.007
 -3.980   1.904  -0.022  -0.139  -0.027  -0.001  -0.020  -0.004
  0.033  -0.022   1.694  -0.091  -0.248   0.153  -0.018  -0.047
  0.235  -0.139  -0.091   1.859  -0.149  -0.018   0.165  -0.019
  0.040  -0.027  -0.248  -0.149   1.483  -0.047  -0.019   0.112
  0.003  -0.001   0.153  -0.018  -0.047   0.016  -0.002  -0.006
  0.038  -0.020  -0.018   0.165  -0.019  -0.002   0.017  -0.002
  0.007  -0.004  -0.047  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0189: real time    0.0189
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0222: real time    0.0222
    STRESS:  cpu time    0.0728: real time    0.0728
    FORCOR:  cpu time    0.0266: real time    0.0266
    FORHAR:  cpu time    0.0056: real time    0.0056
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.43262  -189.15392  -155.11477     0.00000     0.00000   -59.84691
  Hartree     0.47752    30.24023    38.23069     0.00000    -0.00000   -14.26066
  E(xc)     -62.05578   -61.55596   -61.57004    -0.00000    -0.00000    -0.12103
  Local      77.09134   -70.64345  -108.76956    -0.00000    -0.00000    67.68236
  n-local   -14.95220   -13.80175   -16.65322    -0.54304    -0.15367     1.01252
  augment    -1.60394    -1.68652    -1.69678     0.00001    -0.00000     0.02798
  Kinetic   275.55596   250.88107   266.04457     3.47145     0.92152    -0.11152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40809     1.60752    17.79870    -0.00000    -0.00000    -5.61726
  in kB     727.33878   112.33666  1243.81028    -0.00000    -0.00000  -392.54580
  external pressure =      694.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.342E+01 -.444E-01 0.176E+02   -.349E+01 0.312E-01 -.184E+02   0.221E+00 0.634E-01 0.602E+00   0.529E-04 0.909E-03 -.847E-06
   -.342E+01 0.444E-01 -.176E+02   0.349E+01 -.312E-01 0.184E+02   -.221E+00 -.634E-01 -.602E+00   -.529E-04 -.909E-03 0.847E-06
   0.342E+01 0.444E-01 0.176E+02   -.349E+01 -.312E-01 -.184E+02   0.221E+00 -.634E-01 0.602E+00   0.529E-04 -.909E-03 -.849E-06
   -.342E+01 -.444E-01 -.176E+02   0.349E+01 0.312E-01 0.184E+02   -.221E+00 0.634E-01 -.602E+00   -.529E-04 0.909E-03 0.849E-06
 -----------------------------------------------------------------------------------------------
   0.112E-10 -.184E-10 0.528E-11   -.444E-15 0.356E-14 -.711E-14   0.000E+00 0.000E+00 0.000E+00   0.173E-13 -.215E-13 0.304E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19088      1.62028      0.38450         0.150692      0.051046     -0.156633
      1.06738      0.55909      4.28658        -0.150692     -0.051046      0.156633
      1.44914      0.55909      2.96540         0.150692     -0.051046     -0.156633
     -0.19088      1.62028      1.70568        -0.150692      0.051046      0.156633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35160075 eV

  energy  without entropy=      -32.34574241  energy(sigma->0) =      -32.34867158
 
 d Force = 0.2539281E-03[ 0.253E-03, 0.255E-03]  d Energy = 0.2543727E-03-0.445E-06
 d Force =-0.1702550E-01[-0.169E-01,-0.172E-01]  d Ewald  =-0.1702552E-01 0.170E-07


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


    POTLOK:  cpu time    0.0276: real time    0.0276


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000254  1 .order   -0.000254   -0.000255   -0.000253
  (g-gl).g = 0.100E-01      g.g   = 0.983E-02  gl.gl    = 0.427E-02
 g(Force)  = 0.983E-02   g(Stress)= 0.000E+00 ortho     =-0.673E-05
 gamma     =   2.35484
 trial     =   0.02601
 opt step  =   0.10404  (harmonic =   2.45598) maximal distance =0.00185392
 next E    =   -32.363398   (d E  =  -0.01205)


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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    0.8275: real time    0.8276


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1545: real time    0.1545
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2013: real time    0.2014

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.7528698E-03  (-0.2327179E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4070446 magnetization 

 Broyden mixing:
  rms(total) = 0.23791E-02    rms(broyden)= 0.23778E-02
  rms(prec ) = 0.47880E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.65150209
  -Hartree energ DENC   =       -68.97099912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14271149
  PAW double counting   =      1850.47673889    -1853.30696078
  entropy T*S    EENTRO =        -0.00614295
  eigenvalues    EBANDS =         2.03483370
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35235389 eV

  energy without entropy =      -32.34621094  energy(sigma->0) =      -32.34928242


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1845: real time    0.1845
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2314: real time    0.2314

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.4165843E-05  (-0.1255374E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4070504 magnetization 

 Broyden mixing:
  rms(total) = 0.15610E-02    rms(broyden)= 0.15609E-02
  rms(prec ) = 0.28930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1315
  2.1315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.65150209
  -Hartree energ DENC   =       -68.97711082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14319285
  PAW double counting   =      1850.75800562    -1853.58838890
  entropy T*S    EENTRO =        -0.00614988
  eigenvalues    EBANDS =         2.04062818
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35235806 eV

  energy without entropy =      -32.34620818  energy(sigma->0) =      -32.34928312


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1790: real time    0.1790
       DOS:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2259: real time    0.2259

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.2656553E-05  (-0.1119133E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4070369 magnetization 

 Broyden mixing:
  rms(total) = 0.27070E-03    rms(broyden)= 0.27068E-03
  rms(prec ) = 0.55319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5568
  1.0598  2.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.65150209
  -Hartree energ DENC   =       -68.98473875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14378732
  PAW double counting   =      1851.28611434    -1854.11671668
  entropy T*S    EENTRO =        -0.00615970
  eigenvalues    EBANDS =         2.04789319
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35235540 eV

  energy without entropy =      -32.34619570  energy(sigma->0) =      -32.34927555


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1555: real time    0.1555
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1843: real time    0.1843

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.7644235E-07  (-0.1336675E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4070369 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.65150209
  -Hartree energ DENC   =       -68.98370976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14370872
  PAW double counting   =      1851.27792361    -1854.10848823
  entropy T*S    EENTRO =        -0.00615837
  eigenvalues    EBANDS =         2.04690383
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35235533 eV

  energy without entropy =      -32.34619696  energy(sigma->0) =      -32.34927614


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8195       2 -45.8195       3 -45.8195       4 -45.8195
 
 
 
 E-fermi :  10.2939     XC(G=0): -13.1190     alpha+bet :-17.4857

 Fermi energy:        10.2939247636

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0287      2.00000
      2      -6.4790      2.00000
      3      -1.8913      2.00000
      4       0.3268      2.00000
      5       2.4614      2.00000
      6       5.2977      2.00000
      7       6.6951      2.00000
      8      10.3751      0.25097
      9      11.7521      0.00000
     10      14.6122      0.00000
     11      17.8939      0.00000
     12      20.9116      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4454      2.00000
      2      -5.0233      2.00000
      3      -3.2821      2.00000
      4      -0.5548      2.00000
      5       1.0241      2.00000
      6       1.4044      2.00000
      7       5.0810      2.00000
      8       8.0190      2.00000
      9      11.6894      0.00000
     10      14.8561      0.00000
     11      16.0485      0.00000
     12      21.8189      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7472      2.00000
      2      -8.2293      2.00000
      3      -1.1570      2.00000
      4       0.8812      2.00000
      5       1.9152      2.00000
      6       3.3616      2.00000
      7       5.1823      2.00000
      8       7.3369      2.00000
      9      13.1239      0.00000
     10      14.0446      0.00000
     11      17.1125      0.00000
     12      20.5885      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2240      2.00000
      2      -8.6146      2.00000
      3      -0.1538      2.00000
      4       1.9814      2.00000
      5       3.0330      2.00000
      6       5.1519      2.00000
      7       8.0156      2.00000
      8       9.7821      2.00000
      9      13.6858      0.00000
     10      15.2864      0.00000
     11      17.2403      0.00000
     12      18.3085      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6521      2.00000
      2      -5.3477      2.00000
      3      -3.1029      2.00000
      4      -1.3311      2.00000
      5       0.6483      2.00000
      6       2.6486      2.00000
      7       4.6140      2.00000
      8       7.4788      2.00000
      9      10.8194      0.00000
     10      12.7495      0.00000
     11      19.8345      0.00000
     12      21.6394      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2147      2.00000
      2      -5.8173      2.00000
      3      -2.7837      2.00000
      4      -1.1452      2.00000
      5       0.7346      2.00000
      6       2.4798      2.00000
      7       3.5996      2.00000
      8       5.2551      2.00000
      9      13.0846      0.00000
     10      14.9458      0.00000
     11      18.9668      0.00000
     12      21.8777      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2637      2.00000
      2      -7.6084      2.00000
      3      -2.8266      2.00000
      4       0.7975      2.00000
      5       2.1921      2.00000
      6       3.3855      2.00000
      7       4.4459      2.00000
      8       9.6008      2.00000
      9      10.4639      0.01623
     10      13.9934      0.00000
     11      15.2887      0.00000
     12      22.0837      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1225      2.00000
      2      -6.6727      2.00000
      3      -2.0260      2.00000
      4      -0.0927      2.00000
      5       1.2063      2.00000
      6       3.9402      2.00000
      7       5.3924      2.00000
      8       9.3364      2.00000
      9      10.2410      1.54619
     10      13.8439      0.00000
     11      19.8292      0.00000
     12      20.9992      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6272      2.00000
      2      -5.3317      2.00000
      3      -2.4371      2.00000
      4      -0.3878      2.00000
      5       0.6756      2.00000
      6       4.0300      2.00000
      7       5.3195      2.00000
      8       9.1267      2.00000
      9      10.7658      0.00000
     10      13.5448      0.00000
     11      19.8006      0.00000
     12      21.3888      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5831      2.00000
      2      -4.3146      2.00000
      3      -3.3188      2.00000
      4      -1.1579      2.00000
      5       1.3729      2.00000
      6       2.3529      2.00000
      7       6.5439      2.00000
      8       8.6642      2.00000
      9      11.2863      0.00000
     10      14.0986      0.00000
     11      16.6594      0.00000
     12      22.8701      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4618      2.00000
      2      -4.7403      2.00000
      3      -3.2094      2.00000
      4      -1.8644      2.00000
      5       0.6311      2.00000
      6       1.2155      2.00000
      7       4.5881      2.00000
      8       6.2229      2.00000
      9      13.2389      0.00000
     10      16.6968      0.00000
     11      18.5286      0.00000
     12      20.7762      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1779      2.00000
      2      -5.4506      2.00000
      3      -3.8434      2.00000
      4      -2.2566      2.00000
      5       1.7484      2.00000
      6       2.8444      2.00000
      7       4.9668      2.00000
      8       8.1226      2.00000
      9       9.9021      2.00000
     10      13.6242      0.00000
     11      19.4594      0.00000
     12      21.0138      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7475      2.00000
      2      -7.1145      2.00000
      3      -2.2791      2.00000
      4       1.8945      2.00000
      5       3.3011      2.00000
      6       6.4334      2.00000
      7       7.7340      2.00000
      8       9.5449      2.00000
      9      14.1660      0.00000
     10      15.2771      0.00000
     11      17.8437      0.00000
     12      18.3686      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2140      2.00000
      2      -4.2367      2.00000
      3      -3.2625      2.00000
      4      -0.3957      2.00000
      5       1.5782      2.00000
      6       2.6487      2.00000
      7       5.7847      2.00000
      8       7.6157      2.00000
      9      13.8012      0.00000
     10      15.0318      0.00000
     11      18.4498      0.00000
     12      20.6485      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6798      2.00000
      2      -6.3659      2.00000
      3      -3.5554      2.00000
      4      -0.3555      2.00000
      5       1.4833      2.00000
      6       2.2756      2.00000
      7       5.2034      2.00000
      8       7.1821      2.00000
      9      11.8601      0.00000
     10      15.3012      0.00000
     11      15.8602      0.00000
     12      21.9416      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5106      2.00000
      2      -7.9429      2.00000
      3      -0.2743      2.00000
      4       0.7952      2.00000
      5       2.1110      2.00000
      6       4.7322      2.00000
      7       6.6849      2.00000
      8      10.3873      0.18660
      9      11.5232      0.00000
     10      14.2890      0.00000
     11      17.8887      0.00000
     12      20.6914      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579   0.000   0.000   0.000  -0.000  -0.002  -0.000
 12.579  16.703   0.000   0.000   0.000  -0.000  -0.003  -0.000
  0.000   0.000  -3.682   0.002   0.005   7.202  -0.004  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.004   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
 -0.000  -0.000   7.202  -0.004  -0.007 -16.183   0.006   0.010
 -0.002  -0.003  -0.004   7.200  -0.001   0.006 -16.176  -0.000
 -0.000  -0.000  -0.007  -0.001   7.194   0.010  -0.000 -16.170
 total augmentation occupancy for first ion, spin component:           1
  8.711  -3.982   0.031   0.233   0.036   0.003   0.037   0.006
 -3.982   1.904  -0.020  -0.138  -0.024  -0.001  -0.020  -0.003
  0.031  -0.020   1.695  -0.090  -0.248   0.154  -0.018  -0.047
  0.233  -0.138  -0.090   1.859  -0.149  -0.018   0.165  -0.019
  0.036  -0.024  -0.248  -0.149   1.483  -0.048  -0.019   0.112
  0.003  -0.001   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.037  -0.020  -0.018   0.165  -0.019  -0.002   0.017  -0.002
  0.006  -0.003  -0.047  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0702: real time    0.0702
    FORCOR:  cpu time    0.0257: real time    0.0257
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.44795  -189.03290  -155.17098    -0.00000     0.00000   -60.00003
  Hartree     0.48204    30.27409    38.22763     0.00000    -0.00000   -14.29621
  E(xc)     -62.05822   -61.55823   -61.57386    -0.00000    -0.00000    -0.12235
  Local      77.10051   -70.78289  -108.71181    -0.00000    -0.00000    67.85594
  n-local   -14.95268   -13.80454   -16.66055    -0.54008    -0.15228     1.00843
  augment    -1.60449    -1.68722    -1.69730     0.00001    -0.00000     0.02815
  Kinetic   275.55533   250.87433   266.11251     3.43495     0.91896    -0.04811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40235     1.61045    17.85344    -0.00000    -0.00000    -5.57419
  in kB     726.93794   112.54125  1247.63534    -0.00000    -0.00000  -389.53596
  external pressure =      695.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E+01 -.132E+00 0.175E+02   -.317E+01 0.139E+00 -.183E+02   0.188E+00 0.638E-01 0.597E+00   -.214E-03 0.588E-03 -.559E-04
   -.312E+01 0.132E+00 -.175E+02   0.317E+01 -.139E+00 0.183E+02   -.188E+00 -.638E-01 -.597E+00   0.214E-03 -.588E-03 0.559E-04
   0.312E+01 0.132E+00 0.175E+02   -.317E+01 -.139E+00 -.183E+02   0.188E+00 -.638E-01 0.597E+00   -.214E-03 -.588E-03 -.559E-04
   -.312E+01 -.132E+00 -.175E+02   0.317E+01 0.139E+00 0.183E+02   -.188E+00 0.638E-01 -.597E+00   0.214E-03 0.588E-03 0.559E-04
 -----------------------------------------------------------------------------------------------
   0.118E-10 -.187E-10 0.591E-11   -.133E-14 0.352E-14 0.000E+00   -.555E-16 -.139E-16 0.000E+00   -.184E-13 0.950E-14 -.201E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19227      1.62119      0.38492         0.135330      0.071690     -0.155953
      1.06599      0.55818      4.28616        -0.135330     -0.071690      0.155953
      1.45053      0.55818      2.96582         0.135330     -0.071690     -0.155953
     -0.19227      1.62119      1.70526        -0.135330      0.071690      0.155953
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35235533 eV

  energy  without entropy=      -32.34619696  energy(sigma->0) =      -32.34927614
 
 d Force = 0.7533219E-03[ 0.749E-03, 0.758E-03]  d Energy = 0.7545725E-03-0.125E-05
 d Force =-0.4947395E-01[-0.483E-01,-0.507E-01]  d Ewald  =-0.4947439E-01 0.442E-06


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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




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


    WAVPRE:  cpu time    0.0058: real time    0.0058
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.0273: real time    1.0273


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1550: real time    0.1550
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2019: real time    0.2019

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1497196E-02  (-0.9290139E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4072053 magnetization 

 Broyden mixing:
  rms(total) = 0.47042E-02    rms(broyden)= 0.47016E-02
  rms(prec ) = 0.95343E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.55978035
  -Hartree energ DENC   =       -69.02549049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14624804
  PAW double counting   =      1851.40013621    -1854.23068983
  entropy T*S    EENTRO =        -0.00676227
  eigenvalues    EBANDS =         1.99351912
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35385260 eV

  energy without entropy =      -32.34709033  energy(sigma->0) =      -32.35047146


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1845: real time    0.1845
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2312: real time    0.2312

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1617769E-04  (-0.5019232E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4072240 magnetization 

 Broyden mixing:
  rms(total) = 0.30859E-02    rms(broyden)= 0.30857E-02
  rms(prec ) = 0.57594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1259
  2.1259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.55978035
  -Hartree energ DENC   =       -69.03681821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14714196
  PAW double counting   =      1851.90978144    -1854.74062457
  entropy T*S    EENTRO =        -0.00677742
  eigenvalues    EBANDS =         2.00424140
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35386878 eV

  energy without entropy =      -32.34709136  energy(sigma->0) =      -32.35048007


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1767: real time    0.1767
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2233: real time    0.2233

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1122923E-04  (-0.4464820E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4071981 magnetization 

 Broyden mixing:
  rms(total) = 0.54160E-03    rms(broyden)= 0.54156E-03
  rms(prec ) = 0.11109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5529
  1.0573  2.0484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.55978035
  -Hartree energ DENC   =       -69.05178069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14830898
  PAW double counting   =      1852.84468166    -1855.67596162
  entropy T*S    EENTRO =        -0.00679836
  eigenvalues    EBANDS =         2.01850588
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35385755 eV

  energy without entropy =      -32.34705918  energy(sigma->0) =      -32.35045837


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1803: real time    0.1803
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2086: real time    0.2086

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.2870784E-06  (-0.5468485E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4071981 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.55978035
  -Hartree energ DENC   =       -69.04979574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.14815662
  PAW double counting   =      1852.83138815    -1855.66259344
  entropy T*S    EENTRO =        -0.00679547
  eigenvalues    EBANDS =         2.01659600
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35385726 eV

  energy without entropy =      -32.34706179  energy(sigma->0) =      -32.35045953


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8186       2 -45.8186       3 -45.8186       4 -45.8186
 
 
 
 E-fermi :  10.2935     XC(G=0): -13.1182     alpha+bet :-17.4857

 Fermi energy:        10.2934732305

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0294      2.00000
      2      -6.4806      2.00000
      3      -1.8924      2.00000
      4       0.3228      2.00000
      5       2.4519      2.00000
      6       5.2929      2.00000
      7       6.6983      2.00000
      8      10.3631      0.32473
      9      11.7683      0.00000
     10      14.6149      0.00000
     11      17.8924      0.00000
     12      20.9112      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4462      2.00000
      2      -5.0271      2.00000
      3      -3.2830      2.00000
      4      -0.5555      2.00000
      5       1.0189      2.00000
      6       1.4047      2.00000
      7       5.0720      2.00000
      8       8.0278      2.00000
      9      11.6792      0.00000
     10      14.8618      0.00000
     11      16.0481      0.00000
     12      21.8302      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7486      2.00000
      2      -8.2298      2.00000
      3      -1.1601      2.00000
      4       0.8773      2.00000
      5       1.9089      2.00000
      6       3.3666      2.00000
      7       5.1729      2.00000
      8       7.3333      2.00000
      9      13.1195      0.00000
     10      14.0626      0.00000
     11      17.1113      0.00000
     12      20.5873      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2248      2.00000
      2      -8.6154      2.00000
      3      -0.1565      2.00000
      4       1.9754      2.00000
      5       3.0260      2.00000
      6       5.1533      2.00000
      7       7.9983      2.00000
      8       9.7806      2.00000
      9      13.6940      0.00000
     10      15.3005      0.00000
     11      17.2584      0.00000
     12      18.3045      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6523      2.00000
      2      -5.3515      2.00000
      3      -3.1060      2.00000
      4      -1.3323      2.00000
      5       0.6515      2.00000
      6       2.6321      2.00000
      7       4.6180      2.00000
      8       7.4977      2.00000
      9      10.7879      0.00000
     10      12.7622      0.00000
     11      19.8292      0.00000
     12      21.6673      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2144      2.00000
      2      -5.8220      2.00000
      3      -2.7854      2.00000
      4      -1.1479      2.00000
      5       0.7394      2.00000
      6       2.4737      2.00000
      7       3.5919      2.00000
      8       5.2567      2.00000
      9      13.0851      0.00000
     10      14.9505      0.00000
     11      18.9653      0.00000
     12      21.8829      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2652      2.00000
      2      -7.6089      2.00000
      3      -2.8290      2.00000
      4       0.7955      2.00000
      5       2.1868      2.00000
      6       3.3809      2.00000
      7       4.4422      2.00000
      8       9.6115      2.00000
      9      10.4504      0.02642
     10      14.0005      0.00000
     11      15.2914      0.00000
     12      22.1059      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1235      2.00000
      2      -6.6735      2.00000
      3      -2.0288      2.00000
      4      -0.0977      2.00000
      5       1.2021      2.00000
      6       3.9393      2.00000
      7       5.3863      2.00000
      8       9.3370      2.00000
      9      10.2491      1.46994
     10      13.8440      0.00000
     11      19.8297      0.00000
     12      21.0157      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6280      2.00000
      2      -5.3338      2.00000
      3      -2.4400      2.00000
      4      -0.3873      2.00000
      5       0.6679      2.00000
      6       4.0235      2.00000
      7       5.3224      2.00000
      8       9.1432      2.00000
      9      10.7436      0.00000
     10      13.5509      0.00000
     11      19.7985      0.00000
     12      21.4022      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5840      2.00000
      2      -4.3187      2.00000
      3      -3.3187      2.00000
      4      -1.1599      2.00000
      5       1.3722      2.00000
      6       2.3461      2.00000
      7       6.5359      2.00000
      8       8.6805      2.00000
      9      11.2686      0.00000
     10      14.1013      0.00000
     11      16.6646      0.00000
     12      22.8912      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4633      2.00000
      2      -4.7388      2.00000
      3      -3.2139      2.00000
      4      -1.8698      2.00000
      5       0.6311      2.00000
      6       1.2132      2.00000
      7       4.5882      2.00000
      8       6.2184      2.00000
      9      13.2412      0.00000
     10      16.6994      0.00000
     11      18.5270      0.00000
     12      20.7899      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1792      2.00000
      2      -5.4504      2.00000
      3      -3.8457      2.00000
      4      -2.2620      2.00000
      5       1.7391      2.00000
      6       2.8487      2.00000
      7       4.9651      2.00000
      8       8.1184      2.00000
      9       9.9150      2.00000
     10      13.6146      0.00000
     11      19.4760      0.00000
     12      21.0014      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7482      2.00000
      2      -7.1159      2.00000
      3      -2.2800      2.00000
      4       1.8877      2.00000
      5       3.2926      2.00000
      6       6.4239      2.00000
      7       7.7401      2.00000
      8       9.5385      2.00000
      9      14.1803      0.00000
     10      15.2901      0.00000
     11      17.8399      0.00000
     12      18.3660      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2148      2.00000
      2      -4.2404      2.00000
      3      -3.2621      2.00000
      4      -0.3994      2.00000
      5       1.5722      2.00000
      6       2.6481      2.00000
      7       5.7852      2.00000
      8       7.6111      2.00000
      9      13.8030      0.00000
     10      15.0312      0.00000
     11      18.4529      0.00000
     12      20.6495      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6814      2.00000
      2      -6.3664      2.00000
      3      -3.5577      2.00000
      4      -0.3584      2.00000
      5       1.4803      2.00000
      6       2.2704      2.00000
      7       5.2013      2.00000
      8       7.1833      2.00000
      9      11.8577      0.00000
     10      15.3062      0.00000
     11      15.8602      0.00000
     12      21.9512      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5115      2.00000
      2      -7.9437      2.00000
      3      -0.2764      2.00000
      4       0.7877      2.00000
      5       2.1086      2.00000
      6       4.7307      2.00000
      7       6.6723      2.00000
      8      10.3885      0.17891
      9      11.5265      0.00000
     10      14.3053      0.00000
     11      17.8886      0.00000
     12      20.6997      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579  -0.000   0.000   0.000   0.000  -0.002  -0.000
 12.579  16.703  -0.000   0.000   0.000   0.000  -0.003  -0.000
 -0.000  -0.000  -3.682   0.002   0.005   7.202  -0.003  -0.007
  0.000   0.000   0.002  -3.682   0.001  -0.003   7.200  -0.001
  0.000   0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
  0.000   0.000   7.202  -0.003  -0.007 -16.182   0.005   0.010
 -0.002  -0.003  -0.003   7.200  -0.001   0.005 -16.175   0.000
 -0.000  -0.000  -0.007  -0.001   7.194   0.010   0.000 -16.170
 total augmentation occupancy for first ion, spin component:           1
  8.718  -3.985   0.026   0.230   0.027   0.002   0.037   0.005
 -3.985   1.906  -0.017  -0.136  -0.018  -0.001  -0.020  -0.003
  0.026  -0.017   1.695  -0.090  -0.248   0.154  -0.018  -0.048
  0.230  -0.136  -0.090   1.860  -0.149  -0.018   0.165  -0.019
  0.027  -0.018  -0.248  -0.149   1.483  -0.048  -0.019   0.112
  0.002  -0.001   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.037  -0.020  -0.018   0.165  -0.019  -0.002   0.017  -0.002
  0.005  -0.003  -0.048  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0220: real time    0.0220
    FORLOC:  cpu time    0.0021: real time    0.0021
    FORNL :  cpu time    0.0250: real time    0.0250
    STRESS:  cpu time    0.0921: real time    0.0921
    FORCOR:  cpu time    0.0347: real time    0.0347
    FORHAR:  cpu time    0.0071: real time    0.0071
    MIXING:  cpu time    0.0011: real time    0.0011
    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    57.32782    57.32782    57.32782
  Ewald    -321.46343  -188.80363  -155.29306     0.00000     0.00000   -60.29592
  Hartree     0.49357    30.33791    38.21847     0.00000    -0.00000   -14.36534
  E(xc)     -62.06275   -61.56260   -61.58132     0.00000    -0.00000    -0.12503
  Local      77.10481   -71.04821  -108.58568    -0.00000    -0.00000    68.19230
  n-local   -14.95229   -13.81030   -16.67506    -0.53260    -0.14900     0.99974
  augment    -1.60557    -1.68852    -1.69826     0.00001    -0.00000     0.02849
  Kinetic   275.53961   250.86816   266.24877     3.34475     0.91030     0.07697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38176     1.62061    17.96167    -0.00000    -0.00000    -5.48878
  in kB     725.49909   113.25177  1255.19900    -0.00000    -0.00000  -383.56768
  external pressure =      697.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.250E+01 -.307E+00 0.173E+02   -.252E+01 0.355E+00 -.180E+02   0.127E+00 0.662E-01 0.588E+00   -.437E-03 0.112E-02 -.103E-03
   -.250E+01 0.307E+00 -.173E+02   0.252E+01 -.355E+00 0.180E+02   -.127E+00 -.662E-01 -.588E+00   0.437E-03 -.112E-02 0.103E-03
   0.250E+01 0.307E+00 0.173E+02   -.252E+01 -.355E+00 -.180E+02   0.127E+00 -.662E-01 0.588E+00   -.437E-03 -.112E-02 -.103E-03
   -.250E+01 -.307E+00 -.173E+02   0.252E+01 0.355E+00 0.180E+02   -.127E+00 0.662E-01 -.588E+00   0.437E-03 0.112E-02 0.103E-03
 -----------------------------------------------------------------------------------------------
   0.102E-10 -.187E-10 0.483E-11   0.888E-15 0.383E-14 0.000E+00   0.000E+00 0.000E+00 0.000E+00   0.295E-13 0.106E-13 0.241E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.19505      1.62302      0.38577         0.107335      0.115265     -0.153917
      1.06321      0.55635      4.28530        -0.107335     -0.115265      0.153917
      1.45331      0.55635      2.96667         0.107335     -0.115265     -0.153917
     -0.19505      1.62302      1.70440        -0.107335      0.115265      0.153917
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35385726 eV

  energy  without entropy=      -32.34706179  energy(sigma->0) =      -32.35045953
 
 d Force = 0.1504904E-02[ 0.151E-02, 0.150E-02]  d Energy = 0.1501934E-02 0.297E-05
 d Force =-0.9171848E-01[-0.869E-01,-0.965E-01]  d Ewald  =-0.9172174E-01 0.326E-05


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


    POTLOK:  cpu time    0.0345: real time    0.0345


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




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


    WAVPRE:  cpu time    0.0073: real time    0.0073
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0041: real time    0.0041
     LOOP+:  cpu time    1.1004: real time    1.1005


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0308: real time    0.0308
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.1818: real time    0.1818
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0204: real time    0.0204
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2374: real time    0.2374

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3198059E-02  (-0.3713248E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4074678 magnetization 

 Broyden mixing:
  rms(total) = 0.92762E-02    rms(broyden)= 0.92709E-02
  rms(prec ) = 0.18876E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.40537586
  -Hartree energ DENC   =       -69.12047898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.15245845
  PAW double counting   =      1853.05352228    -1855.88470967
  entropy T*S    EENTRO =        -0.00797928
  eigenvalues    EBANDS =         1.92654049
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35705561 eV

  energy without entropy =      -32.34907632  energy(sigma->0) =      -32.35306597


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0281: real time    0.0282
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.1990: real time    0.1990
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0191: real time    0.0191
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2503: real time    0.2504

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7164540E-04  (-0.2008934E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4075334 magnetization 

 Broyden mixing:
  rms(total) = 0.60945E-02    rms(broyden)= 0.60941E-02
  rms(prec ) = 0.11438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1223
  2.1223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.40537586
  -Hartree energ DENC   =       -69.13977831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.15398990
  PAW double counting   =      1853.99239653    -1856.82401946
  entropy T*S    EENTRO =        -0.00800765
  eigenvalues    EBANDS =         1.94470063
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35712725 eV

  energy without entropy =      -32.34911961  energy(sigma->0) =      -32.35312343


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0267: real time    0.0267
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1898: real time    0.1899
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2392: real time    0.2394

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.4256028E-04  (-0.1751869E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4074860 magnetization 

 Broyden mixing:
  rms(total) = 0.11028E-02    rms(broyden)= 0.11027E-02
  rms(prec ) = 0.22577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5530
  1.0452  2.0607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.40537586
  -Hartree energ DENC   =       -69.16896878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.15627304
  PAW double counting   =      1855.57389824    -1858.40637725
  entropy T*S    EENTRO =        -0.00804510
  eigenvalues    EBANDS =         1.97254404
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35708469 eV

  energy without entropy =      -32.34903960  energy(sigma->0) =      -32.35306214


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0258
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1795: real time    0.1795
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2274: real time    0.2274

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1175344E-05  (-0.2150448E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4074919 magnetization 

 Broyden mixing:
  rms(total) = 0.62721E-03    rms(broyden)= 0.62720E-03
  rms(prec ) = 0.99771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7889
  1.1155  2.4732  1.7780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.40537586
  -Hartree energ DENC   =       -69.16527318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.15598673
  PAW double counting   =      1855.55428265    -1858.38661610
  entropy T*S    EENTRO =        -0.00803988
  eigenvalues    EBANDS =         1.96898516
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35708352 eV

  energy without entropy =      -32.34904364  energy(sigma->0) =      -32.35306358


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1414: real time    0.1414
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1697: real time    0.1697

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.9109544E-06  (-0.9058775E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4074919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.40537586
  -Hartree energ DENC   =       -69.16617774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.15606459
  PAW double counting   =      1855.93220705    -1858.76450456
  entropy T*S    EENTRO =        -0.00804036
  eigenvalues    EBANDS =         1.96977549
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.35708443 eV

  energy without entropy =      -32.34904407  energy(sigma->0) =      -32.35306425


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8165       2 -45.8165       3 -45.8165       4 -45.8165
 
 
 
 E-fermi :  10.2954     XC(G=0): -13.1166     alpha+bet :-17.4857

 Fermi energy:        10.2954390358

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0303      2.00000
      2      -6.4830      2.00000
      3      -1.8936      2.00000
      4       0.3165      2.00000
      5       2.4350      2.00000
      6       5.2850      2.00000
      7       6.7067      2.00000
      8      10.3416      0.51417
      9      11.7969      0.00000
     10      14.6179      0.00000
     11      17.8896      0.00000
     12      20.9097      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4471      2.00000
      2      -5.0336      2.00000
      3      -3.2836      2.00000
      4      -0.5556      2.00000
      5       1.0099      2.00000
      6       1.4052      2.00000
      7       5.0565      2.00000
      8       8.0431      2.00000
      9      11.6621      0.00000
     10      14.8734      0.00000
     11      16.0478      0.00000
     12      21.8511      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7508      2.00000
      2      -8.2299      2.00000
      3      -1.1651      2.00000
      4       0.8710      2.00000
      5       1.8976      2.00000
      6       3.3784      2.00000
      7       5.1545      2.00000
      8       7.3265      2.00000
      9      13.1109      0.00000
     10      14.0988      0.00000
     11      17.1095      0.00000
     12      20.5857      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2258      2.00000
      2      -8.6163      2.00000
      3      -0.1608      2.00000
      4       1.9657      2.00000
      5       3.0145      2.00000
      6       5.1580      2.00000
      7       7.9655      2.00000
      8       9.7799      2.00000
      9      13.7062      0.00000
     10      15.3222      0.00000
     11      17.2958      0.00000
     12      18.2970      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6522      2.00000
      2      -5.3582      2.00000
      3      -3.1113      2.00000
      4      -1.3333      2.00000
      5       0.6595      2.00000
      6       2.6015      2.00000
      7       4.6249      2.00000
      8       7.5342      2.00000
      9      10.7267      0.00000
     10      12.7893      0.00000
     11      19.8164      0.00000
     12      21.7224      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2130      2.00000
      2      -5.8307      2.00000
      3      -2.7879      2.00000
      4      -1.1522      2.00000
      5       0.7503      2.00000
      6       2.4614      2.00000
      7       3.5784      2.00000
      8       5.2594      2.00000
      9      13.0872      0.00000
     10      14.9606      0.00000
     11      18.9632      0.00000
     12      21.8926      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2675      2.00000
      2      -7.6091      2.00000
      3      -2.8328      2.00000
      4       0.7929      2.00000
      5       2.1783      2.00000
      6       3.3720      2.00000
      7       4.4368      2.00000
      8       9.6237      2.00000
      9      10.4336      0.05079
     10      14.0149      0.00000
     11      15.2974      0.00000
     12      22.1484      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1249      2.00000
      2      -6.6742      2.00000
      3      -2.0331      2.00000
      4      -0.1063      2.00000
      5       1.1952      2.00000
      6       3.9396      2.00000
      7       5.3735      2.00000
      8       9.3327      2.00000
      9      10.2710      1.27011
     10      13.8452      0.00000
     11      19.8302      0.00000
     12      21.0452      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6290      2.00000
      2      -5.3371      2.00000
      3      -2.4444      2.00000
      4      -0.3850      2.00000
      5       0.6542      2.00000
      6       4.0121      2.00000
      7       5.3287      2.00000
      8       9.1738      2.00000
      9      10.7012      0.00000
     10      13.5634      0.00000
     11      19.7938      0.00000
     12      21.4238      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5850      2.00000
      2      -4.3260      2.00000
      3      -3.3174      2.00000
      4      -1.1625      2.00000
      5       1.3707      2.00000
      6       2.3345      2.00000
      7       6.5220      2.00000
      8       8.7106      2.00000
      9      11.2370      0.00000
     10      14.1065      0.00000
     11      16.6750      0.00000
     12      22.9288      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4655      2.00000
      2      -4.7349      2.00000
      3      -3.2223      2.00000
      4      -1.8791      2.00000
      5       0.6315      2.00000
      6       1.2093      2.00000
      7       4.5880      2.00000
      8       6.2113      2.00000
      9      13.2475      0.00000
     10      16.7055      0.00000
     11      18.5245      0.00000
     12      20.8157      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1811      2.00000
      2      -5.4490      2.00000
      3      -3.8492      2.00000
      4      -2.2716      2.00000
      5       1.7219      2.00000
      6       2.8593      2.00000
      7       4.9612      2.00000
      8       8.1053      2.00000
      9       9.9463      2.00000
     10      13.5971      0.00000
     11      19.5076      0.00000
     12      20.9754      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7490      2.00000
      2      -7.1181      2.00000
      3      -2.2808      2.00000
      4       1.8763      2.00000
      5       3.2780      2.00000
      6       6.4065      2.00000
      7       7.7547      2.00000
      8       9.5275      2.00000
      9      14.2045      0.00000
     10      15.3129      0.00000
     11      17.8278      0.00000
     12      18.3610      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2158      2.00000
      2      -4.2471      2.00000
      3      -3.2600      2.00000
      4      -0.4051      2.00000
      5       1.5618      2.00000
      6       2.6472      2.00000
      7       5.7858      2.00000
      8       7.6043      2.00000
      9      13.8075      0.00000
     10      15.0301      0.00000
     11      18.4582      0.00000
     12      20.6510      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6837      2.00000
      2      -6.3665      2.00000
      3      -3.5615      2.00000
      4      -0.3627      2.00000
      5       1.4754      2.00000
      6       2.2609      2.00000
      7       5.1985      2.00000
      8       7.1843      2.00000
      9      11.8557      0.00000
     10      15.3163      0.00000
     11      15.8608      0.00000
     12      21.9693      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5126      2.00000
      2      -7.9446      2.00000
      3      -0.2793      2.00000
      4       0.7745      2.00000
      5       2.1058      2.00000
      6       4.7299      2.00000
      7       6.6477      2.00000
      8      10.3936      0.16493
      9      11.5294      0.00000
     10      14.3362      0.00000
     11      17.8890      0.00000
     12      20.7153      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.579  -0.000   0.000  -0.000   0.000  -0.002   0.000
 12.579  16.703  -0.000   0.000  -0.000   0.000  -0.002   0.000
 -0.000  -0.000  -3.682   0.002   0.005   7.202  -0.003  -0.007
  0.000   0.000   0.002  -3.681   0.001  -0.003   7.199  -0.001
 -0.000  -0.000   0.005   0.001  -3.677  -0.007  -0.001   7.194
  0.000   0.000   7.202  -0.003  -0.007 -16.182   0.005   0.010
 -0.002  -0.002  -0.003   7.199  -0.001   0.005 -16.174   0.000
  0.000   0.000  -0.007  -0.001   7.194   0.010   0.000 -16.169
 total augmentation occupancy for first ion, spin component:           1
  8.729  -3.991   0.017   0.223   0.009   0.001   0.036   0.002
 -3.991   1.909  -0.012  -0.132  -0.006  -0.000  -0.019  -0.001
  0.017  -0.012   1.697  -0.089  -0.249   0.154  -0.018  -0.048
  0.223  -0.132  -0.089   1.861  -0.149  -0.018   0.166  -0.019
  0.009  -0.006  -0.249  -0.149   1.483  -0.048  -0.019   0.112
  0.001  -0.000   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.036  -0.019  -0.018   0.166  -0.019  -0.002   0.017  -0.002
  0.002  -0.001  -0.048  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0214
    STRESS:  cpu time    0.0709: real time    0.0709
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -321.43330  -188.39639  -155.57605     0.00000     0.00000   -60.84627
  Hartree     0.52674    30.45038    38.18852    -0.00000    -0.00000   -14.49660
  E(xc)     -62.07014   -61.57046   -61.59538    -0.00000     0.00000    -0.13050
  Local      77.05663   -71.52577  -108.29174    -0.00000    -0.00000    68.82373
  n-local   -14.94695   -13.82289   -16.70445    -0.50990    -0.14003     0.98015
  augment    -1.60760    -1.69072    -1.69986     0.00002    -0.00000     0.02910
  Kinetic   275.45124   250.88426   266.52469     3.08716     0.87376     0.32438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30443     1.65622    18.17354    -0.00000    -0.00000    -5.31602
  in kB     720.09485   115.74000  1270.00454    -0.00000    -0.00000  -371.49478
  external pressure =      701.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+01 -.662E+00 0.168E+02   -.121E+01 0.790E+00 -.175E+02   0.193E-01 0.805E-01 0.574E+00   0.413E-03 0.284E-03 0.515E-04
   -.125E+01 0.662E+00 -.168E+02   0.121E+01 -.790E+00 0.175E+02   -.193E-01 -.805E-01 -.574E+00   -.413E-03 -.284E-03 -.515E-04
   0.125E+01 0.662E+00 0.168E+02   -.121E+01 -.790E+00 -.175E+02   0.193E-01 -.805E-01 0.574E+00   0.413E-03 -.284E-03 0.515E-04
   -.125E+01 -.662E+00 -.168E+02   0.121E+01 0.790E+00 0.175E+02   -.193E-01 0.805E-01 -.574E+00   -.413E-03 0.284E-03 -.515E-04
 -----------------------------------------------------------------------------------------------
   0.112E-10 -.195E-10 0.531E-11   0.289E-14 0.355E-14 0.000E+00   -.694E-17 0.000E+00 0.000E+00   -.219E-14 -.206E-15 -.476E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.20061      1.62668      0.38748         0.064875      0.208734     -0.145598
      1.05765      0.55269      4.28360        -0.064875     -0.208734      0.145598
      1.45887      0.55269      2.96838         0.064875     -0.208734     -0.145598
     -0.20061      1.62668      1.70270        -0.064875      0.208734      0.145598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.35708443 eV

  energy  without entropy=      -32.34904407  energy(sigma->0) =      -32.35306425
 
 d Force = 0.3263413E-02[ 0.350E-02, 0.302E-02]  d Energy = 0.3227167E-02 0.362E-04
 d Force =-0.1543830E+00[-0.135E+00,-0.174E+00]  d Ewald  =-0.1544045E+00 0.215E-04


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


    POTLOK:  cpu time    0.0275: real time    0.0275


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.3103: real time    1.3106


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1497: real time    0.1497
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0179: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1963: real time    0.1963

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.8680724E-02  (-0.1484020E+00)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4078242 magnetization 

 Broyden mixing:
  rms(total) = 0.18145E-01    rms(broyden)= 0.18134E-01
  rms(prec ) = 0.36959E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.21352934
  -Hartree energ DENC   =       -69.25441942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16144047
  PAW double counting   =      1855.93170867    -1858.76399134
  entropy T*S    EENTRO =        -0.00877935
  eigenvalues    EBANDS =         1.85283909
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.36576424 eV

  energy without entropy =      -32.35698489  energy(sigma->0) =      -32.36137456


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0279: real time    0.0279
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1833: real time    0.1833
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0187: real time    0.0187
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2336: real time    0.2336

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3475683E-03  (-0.8128391E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4080677 magnetization 

 Broyden mixing:
  rms(total) = 0.11994E-01    rms(broyden)= 0.11993E-01
  rms(prec ) = 0.22603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0865
  2.0865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.21352934
  -Hartree energ DENC   =       -69.28074126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16356365
  PAW double counting   =      1857.50119114    -1860.33381201
  entropy T*S    EENTRO =        -0.00875957
  eigenvalues    EBANDS =         1.87700862
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.36611181 eV

  energy without entropy =      -32.35735224  energy(sigma->0) =      -32.36173203


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1756: real time    0.1756
       DOS:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2225: real time    0.2225

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1531394E-03  (-0.6572953E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4079914 magnetization 

 Broyden mixing:
  rms(total) = 0.22071E-02    rms(broyden)= 0.22070E-02
  rms(prec ) = 0.44735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5547
  1.0267  2.0826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.21352934
  -Hartree energ DENC   =       -69.33692624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16798088
  PAW double counting   =      1859.49775586    -1862.33204955
  entropy T*S    EENTRO =        -0.00872612
  eigenvalues    EBANDS =         1.93056888
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.36595867 eV

  energy without entropy =      -32.35723255  energy(sigma->0) =      -32.36159561


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0296: real time    0.0296
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1723: real time    0.1723
       DOS:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2231: real time    0.2232

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.4036838E-05  (-0.8021472E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4079987 magnetization 

 Broyden mixing:
  rms(total) = 0.12595E-02    rms(broyden)= 0.12595E-02
  rms(prec ) = 0.20885E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7926
  1.1063  2.4712  1.8004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.21352934
  -Hartree energ DENC   =       -69.33072009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16749066
  PAW double counting   =      1859.50776179    -1862.34178005
  entropy T*S    EENTRO =        -0.00873082
  eigenvalues    EBANDS =         1.92458624
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.36595463 eV

  energy without entropy =      -32.35722382  energy(sigma->0) =      -32.36158922


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.1706: real time    0.1706
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2163: real time    0.2163

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3450885E-05  (-0.4123141E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4079963 magnetization 

 Broyden mixing:
  rms(total) = 0.17997E-03    rms(broyden)= 0.17996E-03
  rms(prec ) = 0.32624E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6686
  2.6627  1.9124  1.0497  1.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.21352934
  -Hartree energ DENC   =       -69.33311515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16768334
  PAW double counting   =      1859.96194687    -1862.79588577
  entropy T*S    EENTRO =        -0.00873027
  eigenvalues    EBANDS =         1.92670529
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.36595808 eV

  energy without entropy =      -32.35722781  energy(sigma->0) =      -32.36159295


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




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1275: real time    0.1275
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1549: real time    0.1549

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.1283638E-07  (-0.2455288E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4079963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.21352934
  -Hartree energ DENC   =       -69.33261689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16764568
  PAW double counting   =      1859.94778270    -1862.78169248
  entropy T*S    EENTRO =        -0.00873033
  eigenvalues    EBANDS =         1.92621559
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.36595810 eV

  energy without entropy =      -32.35722777  energy(sigma->0) =      -32.36159293


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8113       2 -45.8113       3 -45.8113       4 -45.8113
 
 
 
 E-fermi :  10.3124     XC(G=0): -13.1137     alpha+bet :-17.4857

 Fermi energy:        10.3124299387

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0301      2.00000
      2      -6.4851      2.00000
      3      -1.8914      2.00000
      4       0.3106      2.00000
      5       2.4091      2.00000
      6       5.2754      2.00000
      7       6.7303      2.00000
      8      10.3085      1.04420
      9      11.8383      0.00000
     10      14.6131      0.00000
     11      17.8838      0.00000
     12      20.9040      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4460      2.00000
      2      -5.0432      2.00000
      3      -3.2813      2.00000
      4      -0.5511      2.00000
      5       0.9971      2.00000
      6       1.4065      2.00000
      7       5.0344      2.00000
      8       8.0637      2.00000
      9      11.6424      0.00000
     10      14.8973      0.00000
     11      16.0491      0.00000
     12      21.8853      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7528      2.00000
      2      -8.2275      2.00000
      3      -1.1710      2.00000
      4       0.8642      2.00000
      5       1.8797      2.00000
      6       3.4099      2.00000
      7       5.1188      2.00000
      8       7.3138      2.00000
      9      13.0952      0.00000
     10      14.1720      0.00000
     11      17.1082      0.00000
     12      20.5861      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2259      2.00000
      2      -8.6156      2.00000
      3      -0.1650      2.00000
      4       1.9550      2.00000
      5       3.0010      2.00000
      6       5.1749      2.00000
      7       7.9074      2.00000
      8       9.7878      2.00000
      9      13.7133      0.00000
     10      15.3419      0.00000
     11      17.3718      0.00000
     12      18.2838      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6493      2.00000
      2      -5.3676      2.00000
      3      -3.1189      2.00000
      4      -1.3299      2.00000
      5       0.6817      2.00000
      6       2.5492      2.00000
      7       4.6343      2.00000
      8       7.6004      2.00000
      9      10.6128      0.00002
     10      12.8505      0.00000
     11      19.7822      0.00000
     12      21.8300      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2065      2.00000
      2      -5.8447      2.00000
      3      -2.7897      2.00000
      4      -1.1565      2.00000
      5       0.7767      2.00000
      6       2.4371      2.00000
      7       3.5589      2.00000
      8       5.2624      2.00000
      9      13.0955      0.00000
     10      14.9843      0.00000
     11      18.9624      0.00000
     12      21.9089      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2695      2.00000
      2      -7.6066      2.00000
      3      -2.8374      2.00000
      4       0.7926      2.00000
      5       2.1685      2.00000
      6       3.3555      2.00000
      7       4.4344      2.00000
      8       9.6077      2.00000
      9      10.4438      0.06320
     10      14.0440      0.00000
     11      15.3102      0.00000
     12      22.2255      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1254      2.00000
      2      -6.6727      2.00000
      3      -2.0369      2.00000
      4      -0.1176      2.00000
      5       1.1879      2.00000
      6       3.9490      2.00000
      7       5.3461      2.00000
      8       9.3042      2.00000
      9      10.3354      0.74514
     10      13.8505      0.00000
     11      19.8291      0.00000
     12      21.0799      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6287      2.00000
      2      -5.3408      2.00000
      3      -2.4486      2.00000
      4      -0.3752      2.00000
      5       0.6331      2.00000
      6       3.9967      2.00000
      7       5.3425      2.00000
      8       9.2250      2.00000
      9      10.6253      0.00001
     10      13.5898      0.00000
     11      19.7836      0.00000
     12      21.4458      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5848      2.00000
      2      -4.3369      2.00000
      3      -3.3107      2.00000
      4      -1.1629      2.00000
      5       1.3668      2.00000
      6       2.3197      2.00000
      7       6.5029      2.00000
      8       8.7592      2.00000
      9      11.1895      0.00000
     10      14.1161      0.00000
     11      16.6953      0.00000
     12      22.9877      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4667      2.00000
      2      -4.7227      2.00000
      3      -3.2361      2.00000
      4      -1.8927      2.00000
      5       0.6347      2.00000
      6       1.2042      2.00000
      7       4.5849      2.00000
      8       6.2040      2.00000
      9      13.2658      0.00000
     10      16.7209      0.00000
     11      18.5220      0.00000
     12      20.8605      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1826      2.00000
      2      -5.4423      2.00000
      3      -3.8528      2.00000
      4      -2.2860      2.00000
      5       1.6932      2.00000
      6       2.8882      2.00000
      7       4.9511      2.00000
      8       8.0622      2.00000
      9      10.0297      1.99994
     10      13.5686      0.00000
     11      19.5643      0.00000
     12      20.9192      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7487      2.00000
      2      -7.1198      2.00000
      3      -2.2783      2.00000
      4       1.8623      2.00000
      5       3.2582      2.00000
      6       6.3791      2.00000
      7       7.7934      2.00000
      8       9.5128      2.00000
      9      14.2345      0.00000
     10      15.3446      0.00000
     11      17.7849      0.00000
     12      18.3519      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2156      2.00000
      2      -4.2571      2.00000
      3      -3.2514      2.00000
      4      -0.4108      2.00000
      5       1.5472      2.00000
      6       2.6460      2.00000
      7       5.7852      2.00000
      8       7.5998      2.00000
      9      13.8207      0.00000
     10      15.0272      0.00000
     11      18.4658      0.00000
     12      20.6513      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6853      2.00000
      2      -6.3632      2.00000
      3      -3.5667      2.00000
      4      -0.3662      2.00000
      5       1.4699      2.00000
      6       2.2455      2.00000
      7       5.1995      2.00000
      8       7.1798      2.00000
      9      11.8629      0.00000
     10      15.3373      0.00000
     11      15.8645      0.00000
     12      22.0004      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5129      2.00000
      2      -7.9439      2.00000
      3      -0.2800      2.00000
      4       0.7549      2.00000
      5       2.1081      2.00000
      6       4.7368      2.00000
      7       6.6014      2.00000
      8      10.4149      0.14749
      9      11.5198      0.00000
     10      14.3911      0.00000
     11      17.8912      0.00000
     12      20.7422      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.472  12.578  -0.000   0.000  -0.000   0.001  -0.002   0.000
 12.578  16.703  -0.000   0.000  -0.000   0.001  -0.002   0.001
 -0.000  -0.000  -3.682   0.002   0.005   7.201  -0.003  -0.007
  0.000   0.000   0.002  -3.681   0.001  -0.003   7.199  -0.001
 -0.000  -0.000   0.005   0.001  -3.677  -0.007  -0.001   7.193
  0.001   0.001   7.201  -0.003  -0.007 -16.180   0.005   0.011
 -0.002  -0.002  -0.003   7.199  -0.001   0.005 -16.172   0.000
  0.000   0.001  -0.007  -0.001   7.193   0.011   0.000 -16.168
 total augmentation occupancy for first ion, spin component:           1
  8.744  -3.999  -0.001   0.209  -0.028  -0.001   0.034  -0.004
 -3.999   1.913  -0.001  -0.124   0.017   0.001  -0.018   0.002
 -0.001  -0.001   1.700  -0.087  -0.250   0.154  -0.018  -0.048
  0.209  -0.124  -0.087   1.863  -0.148  -0.018   0.166  -0.019
 -0.028   0.017  -0.250  -0.148   1.483  -0.048  -0.019   0.112
 -0.001   0.001   0.154  -0.018  -0.048   0.016  -0.002  -0.006
  0.034  -0.018  -0.018   0.166  -0.019  -0.002   0.017  -0.002
 -0.004   0.002  -0.048  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0184: real time    0.0184
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0699: real time    0.0699
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -321.12596  -187.78902  -156.29895    -0.00000     0.00000   -61.78139
  Hartree     0.63800    30.61388    38.08061    -0.00000     0.00000   -14.73519
  E(xc)     -62.07856   -61.58241   -61.61910    -0.00000     0.00000    -0.14139
  Local      76.70833   -72.25591  -107.52475    -0.00000    -0.00000    69.93199
  n-local   -14.92970   -13.85442   -16.77106    -0.42815    -0.11053     0.93152
  augment    -1.61142    -1.69401    -1.70206     0.00001    -0.00000     0.03014
  Kinetic   275.10747   250.97620   267.09117     2.27219     0.70174     0.82917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03597     1.74212    18.58367    -0.00000    -0.00000    -4.93515
  in kB     701.33472   121.74327  1298.66572    -0.00000    -0.00000  -344.87864
  external pressure =      707.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.125E+01 -.141E+01 0.159E+02   0.143E+01 0.167E+01 -.166E+02   -.144E+00 0.120E+00 0.553E+00   0.340E-03 -.582E-03 0.573E-04
   0.125E+01 0.141E+01 -.159E+02   -.143E+01 -.167E+01 0.166E+02   0.144E+00 -.120E+00 -.553E+00   -.340E-03 0.582E-03 -.573E-04
   -.125E+01 0.141E+01 0.159E+02   0.143E+01 -.167E+01 -.166E+02   -.144E+00 -.120E+00 0.553E+00   0.340E-03 0.582E-03 0.573E-04
   0.125E+01 -.141E+01 -.159E+02   -.143E+01 0.167E+01 0.166E+02   0.144E+00 0.120E+00 -.553E+00   -.340E-03 -.582E-03 -.573E-04
 -----------------------------------------------------------------------------------------------
   0.103E-10 -.192E-10 0.428E-11   0.222E-14 0.333E-14 -.355E-14   0.000E+00 0.000E+00 -.111E-15   -.518E-14 0.281E-14 -.434E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.21174      1.63399      0.39089         0.031632      0.380333     -0.113691
      1.04652      0.54538      4.28019        -0.031632     -0.380333      0.113691
      1.47000      0.54538      2.97179         0.031632     -0.380333     -0.113691
     -0.21174      1.63399      1.69929        -0.031632      0.380333      0.113691
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.36595810 eV

  energy  without entropy=      -32.35722777  energy(sigma->0) =      -32.36159293
 
 d Force = 0.8993081E-02[ 0.110E-01, 0.701E-02]  d Energy = 0.8873669E-02 0.119E-03
 d Force =-0.1917481E+00[-0.114E+00,-0.270E+00]  d Ewald  =-0.1918465E+00 0.984E-04


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


    POTLOK:  cpu time    0.0280: real time    0.0280


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    1.4334: real time    1.4335


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1488: real time    0.1488
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1953: real time    0.1953

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2776468E-01  (-0.5927745E+00)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4073073 magnetization 

 Broyden mixing:
  rms(total) = 0.35142E-01    rms(broyden)= 0.35119E-01
  rms(prec ) = 0.70640E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.30025645
  -Hartree energ DENC   =       -69.30000957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16583191
  PAW double counting   =      1859.92195342    -1862.75585149
  entropy T*S    EENTRO =        -0.00604716
  eigenvalues    EBANDS =         1.95168961
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.39372277 eV

  energy without entropy =      -32.38767561  energy(sigma->0) =      -32.39069919


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1784: real time    0.1785
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2252: real time    0.2253

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1827648E-02  (-0.3452546E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4082415 magnetization 

 Broyden mixing:
  rms(total) = 0.23444E-01    rms(broyden)= 0.23442E-01
  rms(prec ) = 0.43525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8474
  1.8474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.30025645
  -Hartree energ DENC   =       -69.27633346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16418550
  PAW double counting   =      1861.49826304    -1864.33005514
  entropy T*S    EENTRO =        -0.00626005
  eigenvalues    EBANDS =         1.92593919
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.39555041 eV

  energy without entropy =      -32.38929037  energy(sigma->0) =      -32.39242039


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1724: real time    0.1724
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2192: real time    0.2193

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.5536947E-03  (-0.2022796E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4081819 magnetization 

 Broyden mixing:
  rms(total) = 0.37948E-02    rms(broyden)= 0.37944E-02
  rms(prec ) = 0.69812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5475
  1.0279  2.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.30025645
  -Hartree energ DENC   =       -69.33846967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16915398
  PAW double counting   =      1860.06277788    -1862.89683888
  entropy T*S    EENTRO =        -0.00658732
  eigenvalues    EBANDS =         1.98625677
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.39499672 eV

  energy without entropy =      -32.38840940  energy(sigma->0) =      -32.39170306


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1748: real time    0.1748
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2207: real time    0.2207

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1578811E-04  (-0.2405165E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4081816 magnetization 

 Broyden mixing:
  rms(total) = 0.24926E-02    rms(broyden)= 0.24926E-02
  rms(prec ) = 0.41772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7527
  1.0284  2.1149  2.1149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.30025645
  -Hartree energ DENC   =       -69.33640826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16894900
  PAW double counting   =      1860.03498973    -1862.86881140
  entropy T*S    EENTRO =        -0.00656345
  eigenvalues    EBANDS =         1.98412136
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.39501251 eV

  energy without entropy =      -32.38844906  energy(sigma->0) =      -32.39173078


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1713: real time    0.1713
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2173: real time    0.2173

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1299685E-04  (-0.1408334E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4081777 magnetization 

 Broyden mixing:
  rms(total) = 0.34229E-03    rms(broyden)= 0.34226E-03
  rms(prec ) = 0.62312E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6665
  2.7028  1.8881  1.0374  1.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.30025645
  -Hartree energ DENC   =       -69.34042432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16921981
  PAW double counting   =      1859.46914492    -1862.30286453
  entropy T*S    EENTRO =        -0.00656510
  eigenvalues    EBANDS =         1.98775320
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.39502551 eV

  energy without entropy =      -32.38846041  energy(sigma->0) =      -32.39174296


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1448: real time    0.1448
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1724: real time    0.1724

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2920954E-06  (-0.1074900E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4081777 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -665.30025645
  -Hartree energ DENC   =       -69.34084659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.16925371
  PAW double counting   =      1859.39098028    -1862.22468883
  entropy T*S    EENTRO =        -0.00656810
  eigenvalues    EBANDS =         1.98813321
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.39502580 eV

  energy without entropy =      -32.38845770  energy(sigma->0) =      -32.39174175


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.8042       2 -45.8042       3 -45.8042       4 -45.8042
 
 
 
 E-fermi :  10.3580     XC(G=0): -13.1111     alpha+bet :-17.4857

 Fermi energy:        10.3579797513

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0249      2.00000
      2      -6.4817      2.00000
      3      -1.8731      2.00000
      4       0.3220      2.00000
      5       2.3852      2.00000
      6       5.2797      2.00000
      7       6.8000      2.00000
      8      10.2807      1.72539
      9      11.8518      0.00000
     10      14.5581      0.00000
     11      17.8685      0.00000
     12      20.8807      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4358      2.00000
      2      -5.0518      2.00000
      3      -3.2650      2.00000
      4      -0.5267      2.00000
      5       0.9898      2.00000
      6       1.4063      2.00000
      7       5.0217      2.00000
      8       8.0602      2.00000
      9      11.6600      0.00000
     10      14.9448      0.00000
     11      16.0558      0.00000
     12      21.9169      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7504      2.00000
      2      -8.2147      2.00000
      3      -1.1685      2.00000
      4       0.8712      2.00000
      5       1.8599      2.00000
      6       3.5000      2.00000
      7       5.0491      2.00000
      8       7.2878      2.00000
      9      13.0687      0.00000
     10      14.3163      0.00000
     11      17.1119      0.00000
     12      20.5991      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2216      2.00000
      2      -8.6078      2.00000
      3      -0.1593      2.00000
      4       1.9646      2.00000
      5       3.0095      2.00000
      6       5.2342      2.00000
      7       7.8191      2.00000
      8       9.8363      2.00000
      9      13.6553      0.00000
     10      15.2974      0.00000
     11      17.5039      0.00000
     12      18.2614      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6369      2.00000
      2      -5.3738      2.00000
      3      -3.1256      2.00000
      4      -1.3045      2.00000
      5       0.7459      2.00000
      6       2.4783      2.00000
      7       4.6329      2.00000
      8       7.6969      2.00000
      9      10.4247      0.34545
     10      12.9959      0.00000
     11      19.6837      0.00000
     12      22.0264      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1830      2.00000
      2      -5.8635      2.00000
      3      -2.7829      2.00000
      4      -1.1505      2.00000
      5       0.8433      2.00000
      6       2.3896      2.00000
      7       3.5433      2.00000
      8       5.2560      2.00000
      9      13.1265      0.00000
     10      15.0429      0.00000
     11      18.9717      0.00000
     12      21.9259      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2664      2.00000
      2      -7.5927      2.00000
      3      -2.8368      2.00000
      4       0.8084      2.00000
      5       2.1750      2.00000
      6       3.3245      2.00000
      7       4.4597      2.00000
      8       9.4404      2.00000
      9      10.6073      0.00042
     10      14.1010      0.00000
     11      15.3368      0.00000
     12      22.3304      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1206      2.00000
      2      -6.6614      2.00000
      3      -2.0290      2.00000
      4      -0.1203      2.00000
      5       1.1947      2.00000
      6       3.9997      2.00000
      7       5.2826      2.00000
      8       9.1850      2.00000
      9      10.5223      0.02011
     10      13.8689      0.00000
     11      19.8159      0.00000
     12      21.0040      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.6224      2.00000
      2      -5.3392      2.00000
      3      -2.4416      2.00000
      4      -0.3387      2.00000
      5       0.6131      2.00000
      6       3.9933      2.00000
      7       5.3702      2.00000
      8       9.2763      2.00000
      9      10.5145      0.02682
     10      13.6450      0.00000
     11      19.7569      0.00000
     12      21.4175      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5777      2.00000
      2      -4.3480      2.00000
      3      -3.2841      2.00000
      4      -1.1471      2.00000
      5       1.3536      2.00000
      6       2.3197      2.00000
      7       6.4944      2.00000
      8       8.8010      2.00000
      9      11.1619      0.00000
     10      14.1302      0.00000
     11      16.7308      0.00000
     12      23.0416      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4600      2.00000
      2      -4.6849      2.00000
      3      -3.2556      2.00000
      4      -1.9025      2.00000
      5       0.6490      2.00000
      6       1.2017      2.00000
      7       4.5655      2.00000
      8       6.2130      2.00000
      9      13.3233      0.00000
     10      16.7608      0.00000
     11      18.5251      0.00000
     12      20.9149      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1794      2.00000
      2      -5.4159      2.00000
      3      -3.8497      2.00000
      4      -2.2985      2.00000
      5       1.6567      2.00000
      6       2.9724      2.00000
      7       4.9197      2.00000
      8       7.9205      2.00000
      9      10.2596      1.83595
     10      13.5347      0.00000
     11      19.6460      0.00000
     12      20.7900      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7438      2.00000
      2      -7.1161      2.00000
      3      -2.2604      2.00000
      4       1.8653      2.00000
      5       3.2517      2.00000
      6       6.3503      2.00000
      7       7.9054      2.00000
      8       9.5121      2.00000
      9      14.2142      0.00000
     10      15.3422      0.00000
     11      17.6272      0.00000
     12      18.3349      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2095      2.00000
      2      -4.2676      2.00000
      3      -3.2196      2.00000
      4      -0.4024      2.00000
      5       1.5395      2.00000
      6       2.6445      2.00000
      7       5.7752      2.00000
      8       7.6216      2.00000
      9      13.8602      0.00000
     10      15.0161      0.00000
     11      18.4668      0.00000
     12      20.6391      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6799      2.00000
      2      -6.3459      2.00000
      3      -3.5697      2.00000
      4      -0.3557      2.00000
      5       1.4734      2.00000
      6       2.2260      2.00000
      7       5.2239      2.00000
      8       7.1408      2.00000
      9      11.9201      0.00000
     10      15.3777      0.00000
     11      15.8792      0.00000
     12      22.0353      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5084      2.00000
      2      -7.9353      2.00000
      3      -0.2654      2.00000
      4       0.7394      2.00000
      5       2.1406      2.00000
      6       4.7804      2.00000
      7       6.5184      2.00000
      8      10.4992      0.04585
      9      11.4361      0.00000
     10      14.4664      0.00000
     11      17.8969      0.00000
     12      20.7696      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.471  12.578  -0.000   0.000  -0.000   0.001  -0.001   0.001
 12.578  16.702  -0.000   0.000  -0.000   0.001  -0.002   0.002
 -0.000  -0.000  -3.681   0.002   0.005   7.200  -0.003  -0.007
  0.000   0.000   0.002  -3.681   0.001  -0.003   7.198  -0.002
 -0.000  -0.000   0.005   0.001  -3.676  -0.007  -0.002   7.193
  0.001   0.001   7.200  -0.003  -0.007 -16.178   0.005   0.011
 -0.001  -0.002  -0.003   7.198  -0.002   0.005 -16.170   0.001
  0.001   0.002  -0.007  -0.002   7.193   0.011   0.001 -16.167
 total augmentation occupancy for first ion, spin component:           1
  8.741  -3.998  -0.038   0.180  -0.101  -0.006   0.029  -0.015
 -3.998   1.912   0.021  -0.106   0.063   0.003  -0.016   0.008
 -0.038   0.021   1.702  -0.083  -0.250   0.155  -0.017  -0.048
  0.180  -0.106  -0.083   1.863  -0.145  -0.017   0.165  -0.019
 -0.101   0.063  -0.250  -0.145   1.481  -0.048  -0.019   0.112
 -0.006   0.003   0.155  -0.017  -0.048   0.016  -0.002  -0.006
  0.029  -0.016  -0.017   0.165  -0.019  -0.002   0.017  -0.002
 -0.015   0.008  -0.048  -0.019   0.112  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0177: real time    0.0177
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0695: real time    0.0695
    FORCOR:  cpu time    0.0267: real time    0.0267
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -319.50774  -187.41281  -158.38008     0.00000     0.00000   -62.99456
  Hartree     1.04159    30.65181    37.64708     0.00000     0.00000   -15.08399
  E(xc)     -62.06270   -61.58402   -61.64189    -0.00000     0.00000    -0.16082
  Local      74.86770   -72.65402  -105.24994    -0.00000    -0.00000    71.46345
  n-local   -14.88012   -13.85282   -16.88574    -0.30000    -0.06196     0.82239
  augment    -1.61425    -1.69485    -1.69982    -0.00000     0.00001     0.03148
  Kinetic   274.09323   250.96450   268.13623     1.10011     0.42543     1.78310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26552     1.74561    19.25364    -0.00000    -0.00000    -4.13895
  in kB     647.49362   121.98658  1345.48465    -0.00000    -0.00000  -289.23837
  external pressure =      704.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.625E+01 -.299E+01 0.140E+02   0.669E+01 0.342E+01 -.145E+02   -.401E+00 0.130E+00 0.506E+00   0.644E-03 -.869E-03 0.191E-03
   0.625E+01 0.299E+01 -.140E+02   -.669E+01 -.342E+01 0.145E+02   0.401E+00 -.130E+00 -.506E+00   -.644E-03 0.869E-03 -.191E-03
   -.625E+01 0.299E+01 0.140E+02   0.669E+01 -.342E+01 -.145E+02   -.401E+00 -.130E+00 0.506E+00   0.644E-03 0.869E-03 0.191E-03
   0.625E+01 -.299E+01 -.140E+02   -.669E+01 0.342E+01 0.145E+02   0.401E+00 0.130E+00 -.506E+00   -.644E-03 -.869E-03 -.191E-03
 -----------------------------------------------------------------------------------------------
   0.128E-10 -.199E-10 0.799E-11   0.622E-14 0.355E-14 -.711E-14   0.555E-16 0.000E+00 0.000E+00   -.733E-14 0.256E-14 -.677E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.23398      1.64861      0.39771         0.047029      0.556561     -0.013636
      1.02428      0.53076      4.27337        -0.047029     -0.556561      0.013636
      1.49224      0.53076      2.97861         0.047029     -0.556561     -0.013636
     -0.23398      1.64861      1.69247        -0.047029      0.556561      0.013636
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.39502580 eV

  energy  without entropy=      -32.38845770  energy(sigma->0) =      -32.39174175
 
 d Force = 0.2916440E-01[ 0.364E-01, 0.220E-01]  d Energy = 0.2906770E-01 0.967E-04
 d Force = 0.8632613E-01[ 0.400E+00,-0.227E+00]  d Ewald  = 0.8672711E-01-0.401E-03


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


    POTLOK:  cpu time    0.0278: real time    0.0278


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4358: real time    1.4358


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1456: real time    0.1457
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1917: real time    0.1917

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.9999557E-01  (-0.2370742E+01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4027481 magnetization 

 Broyden mixing:
  rms(total) = 0.67128E-01    rms(broyden)= 0.67082E-01
  rms(prec ) = 0.13296E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.44957911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.11590084
  PAW double counting   =      1859.35066914    -1862.18435239
  entropy T*S    EENTRO =        -0.00453222
  eigenvalues    EBANDS =         3.06147541
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.49502108 eV

  energy without entropy =      -32.49048886  energy(sigma->0) =      -32.49275497


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1770: real time    0.1770
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2228: real time    0.2228

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1176134E-01  (-0.1726331E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4061048 magnetization 

 Broyden mixing:
  rms(total) = 0.46969E-01    rms(broyden)= 0.46965E-01
  rms(prec ) = 0.82623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1776
  1.1776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.16107400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09381368
  PAW double counting   =      1857.64524392    -1860.46508543
  entropy T*S    EENTRO =        -0.00453704
  eigenvalues    EBANDS =         2.76945921
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50678242 eV

  energy without entropy =      -32.50224538  energy(sigma->0) =      -32.50451390


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1718: real time    0.1718
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2177: real time    0.2177

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1896060E-02  (-0.4280414E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4061890 magnetization 

 Broyden mixing:
  rms(total) = 0.14199E-01    rms(broyden)= 0.14198E-01
  rms(prec ) = 0.22110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5796
  1.0483  2.1108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.17098806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09478346
  PAW double counting   =      1840.05729290    -1842.87871838
  entropy T*S    EENTRO =        -0.00456887
  eigenvalues    EBANDS =         2.78191536
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50488636 eV

  energy without entropy =      -32.50031748  energy(sigma->0) =      -32.50260192


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1761: real time    0.1761
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2221: real time    0.2221

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1499941E-03  (-0.8572036E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4062411 magnetization 

 Broyden mixing:
  rms(total) = 0.50584E-02    rms(broyden)= 0.50584E-02
  rms(prec ) = 0.75596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9050
  0.9906  2.3622  2.3622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.18394456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09573189
  PAW double counting   =      1832.03909566    -1834.86091534
  entropy T*S    EENTRO =        -0.00458148
  eigenvalues    EBANDS =         2.79418023
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50503635 eV

  energy without entropy =      -32.50045487  energy(sigma->0) =      -32.50274561


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1738: real time    0.1738
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2197: real time    0.2197

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.3539927E-04  (-0.6041079E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4062325 magnetization 

 Broyden mixing:
  rms(total) = 0.87480E-03    rms(broyden)= 0.87477E-03
  rms(prec ) = 0.20092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  2.6450  1.8808  0.9660  1.1358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.19647461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09637304
  PAW double counting   =      1827.09409826    -1829.91587400
  entropy T*S    EENTRO =        -0.00458368
  eigenvalues    EBANDS =         2.80599200
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50507175 eV

  energy without entropy =      -32.50048807  energy(sigma->0) =      -32.50277991


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1730: real time    0.1730
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2186: real time    0.2186

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.2475112E-05  (-0.6390023E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4062397 magnetization 

 Broyden mixing:
  rms(total) = 0.29035E-03    rms(broyden)= 0.29035E-03
  rms(prec ) = 0.46134E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5865
  2.6311  1.6949  1.6949  0.9558  0.9558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.19510195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09631848
  PAW double counting   =      1827.16560317    -1829.98739805
  entropy T*S    EENTRO =        -0.00458332
  eigenvalues    EBANDS =         2.80469514
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50506927 eV

  energy without entropy =      -32.50048596  energy(sigma->0) =      -32.50277762


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1290: real time    0.1290
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1565: real time    0.1565

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.7423034E-07  (-0.4263468E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4062397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -667.31356972
  -Hartree energ DENC   =       -68.19478608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        57.09629503
  PAW double counting   =      1827.31092193    -1830.13269065
  entropy T*S    EENTRO =        -0.00458234
  eigenvalues    EBANDS =         2.80437552
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50506935 eV

  energy without entropy =      -32.50048701  energy(sigma->0) =      -32.50277818


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7898       2 -45.7898       3 -45.7898       4 -45.7898
 
 
 
 E-fermi :  10.4551     XC(G=0): -13.1164     alpha+bet :-17.4857

 Fermi energy:        10.4551309975

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9902      2.00000
      2      -6.4374      2.00000
      3      -1.7756      2.00000
      4       0.4484      2.00000
      5       2.4557      2.00000
      6       5.3941      2.00000
      7       7.0116      2.00000
      8      10.3853      1.67668
      9      11.6039      0.00000
     10      14.3078      0.00000
     11      17.8377      0.00000
     12      20.7957      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.3781      2.00000
      2      -5.0147      2.00000
      3      -3.1805      2.00000
      4      -0.4141      2.00000
      5       1.0508      2.00000
      6       1.4032      2.00000
      7       5.1235      2.00000
      8       7.8888      2.00000
      9      11.9225      0.00000
     10      15.0486      0.00000
     11      16.0908      0.00000
     12      21.8062      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7132      2.00000
      2      -8.1533      2.00000
      3      -1.1018      2.00000
      4       0.9748      2.00000
      5       1.8985      2.00000
      6       3.7917      2.00000
      7       4.9246      2.00000
      8       7.2193      2.00000
      9      13.0531      0.00000
     10      14.5968      0.00000
     11      17.1499      0.00000
     12      20.6696      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.1895      2.00000
      2      -8.5615      2.00000
      3      -0.0813      2.00000
      4       2.1151      2.00000
      5       3.1807      2.00000
      6       5.4576      2.00000
      7       7.7503      2.00000
      8      10.0412      2.00000
      9      13.2976      0.00000
     10      14.9812      0.00000
     11      17.6086      0.00000
     12      18.2293      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5827      2.00000
      2      -5.3242      2.00000
      3      -3.0926      2.00000
      4      -1.1714      2.00000
      5       0.9403      2.00000
      6       2.4883      2.00000
      7       4.5447      2.00000
      8       7.6963      2.00000
      9      10.2836      1.98470
     10      13.3714      0.00000
     11      19.4064      0.00000
     12      22.2787      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0909      2.00000
      2      -5.8498      2.00000
      3      -2.7188      2.00000
      4      -1.0798      2.00000
      5       1.0248      2.00000
      6       2.3288      2.00000
      7       3.5864      2.00000
      8       5.2070      2.00000
      9      13.2518      0.00000
     10      15.2124      0.00000
     11      19.0391      0.00000
     12      21.8608      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.2241      2.00000
      2      -7.5257      2.00000
      3      -2.7902      2.00000
      4       0.9131      2.00000
      5       2.3003      2.00000
      6       3.2772      2.00000
      7       4.6382      2.00000
      8       8.8996      2.00000
      9      11.1714      0.00000
     10      14.2202      0.00000
     11      15.3901      0.00000
     12      22.1812      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0823      2.00000
      2      -6.6006      2.00000
      3      -1.9390      2.00000
      4      -0.0425      2.00000
      5       1.3094      2.00000
      6       4.2321      2.00000
      7       5.1247      2.00000
      8       8.8013      2.00000
      9      11.0288      0.00000
     10      13.9400      0.00000
     11      19.7566      0.00000
     12      20.6090      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5820      2.00000
      2      -5.2920      2.00000
      3      -2.3588      2.00000
      4      -0.1909      2.00000
      5       0.6686      2.00000
      6       4.1061      2.00000
      7       5.4069      2.00000
      8       9.1280      2.00000
      9      10.5228      0.33863
     10      13.7795      0.00000
     11      19.6896      0.00000
     12      21.1801      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.5322      2.00000
      2      -4.3144      2.00000
      3      -3.1753      2.00000
      4      -1.0432      2.00000
      5       1.3099      2.00000
      6       2.4409      2.00000
      7       6.5929      2.00000
      8       8.6626      2.00000
      9      11.3897      0.00000
     10      14.1495      0.00000
     11      16.7909      0.00000
     12      22.7898      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4023      2.00000
      2      -4.5567      2.00000
      3      -3.2464      2.00000
      4      -1.8482      2.00000
      5       0.7155      2.00000
      6       1.2353      2.00000
      7       4.4655      2.00000
      8       6.3370      2.00000
      9      13.5181      0.00000
     10      16.8816      0.00000
     11      18.5717      0.00000
     12      20.8833      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1430      2.00000
      2      -5.3072      2.00000
      3      -3.7955      2.00000
      4      -2.2473      2.00000
      5       1.6858      2.00000
      6       3.2301      2.00000
      7       4.8296      2.00000
      8       7.5097      2.00000
      9      10.8699      0.00000
     10      13.5699      0.00000
     11      19.6499      0.00000
     12      20.4899      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.7116      2.00000
      2      -7.0739      2.00000
      3      -2.1683      2.00000
      4       2.0080      2.00000
      5       3.3772      2.00000
      6       6.4079      2.00000
      7       8.2577      2.00000
      8       9.6341      2.00000
      9      13.8818      0.00000
     10      14.9991      0.00000
     11      17.2118      0.00000
     12      18.3089      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.1687      2.00000
      2      -4.2389      2.00000
      3      -3.0954      2.00000
      4      -0.2965      2.00000
      5       1.6123      2.00000
      6       2.6463      2.00000
      7       5.7257      2.00000
      8       7.7858      2.00000
      9      13.9962      0.00000
     10      14.9838      0.00000
     11      18.4344      0.00000
     12      20.5762      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6269      2.00000
      2      -6.2668      2.00000
      3      -3.5375      2.00000
      4      -0.2611      2.00000
      5       1.5468      2.00000
      6       2.2412      2.00000
      7       5.3650      2.00000
      8       6.9514      2.00000
      9      12.1988      0.00000
     10      15.4481      0.00000
     11      15.9498      0.00000
     12      21.9774      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.4742      2.00000
      2      -7.8853      2.00000
      3      -0.1586      2.00000
      4       0.8074      2.00000
      5       2.3316      2.00000
      6       4.9863      2.00000
      7       6.3956      2.00000
      8      10.8400      0.00000
      9      11.0293      0.00000
     10      14.4898      0.00000
     11      17.9072      0.00000
     12      20.6738      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.469  12.575  -0.000  -0.000  -0.001   0.001  -0.001   0.002
 12.575  16.699  -0.000   0.000  -0.001   0.001  -0.001   0.003
 -0.000  -0.000  -3.681   0.001   0.005   7.200  -0.002  -0.007
 -0.000   0.000   0.001  -3.680   0.001  -0.002   7.197  -0.002
 -0.001  -0.001   0.005   0.001  -3.676  -0.007  -0.002   7.193
  0.001   0.001   7.200  -0.002  -0.007 -16.180   0.002   0.010
 -0.001  -0.001  -0.002   7.197  -0.002   0.002 -16.171   0.001
  0.002   0.003  -0.007  -0.002   7.193   0.010   0.001 -16.170
 total augmentation occupancy for first ion, spin component:           1
  8.614  -3.929  -0.105   0.126  -0.239  -0.015   0.020  -0.037
 -3.929   1.877   0.063  -0.073   0.147   0.007  -0.011   0.020
 -0.105   0.063   1.692  -0.077  -0.245   0.153  -0.015  -0.047
  0.126  -0.073  -0.077   1.847  -0.136  -0.015   0.161  -0.019
 -0.239   0.147  -0.245  -0.136   1.476  -0.047  -0.019   0.113
 -0.015   0.007   0.153  -0.015  -0.047   0.016  -0.002  -0.006
  0.020  -0.011  -0.015   0.161  -0.019  -0.002   0.016  -0.002
 -0.037   0.020  -0.047  -0.019   0.113  -0.006  -0.002   0.011


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


    CHARGE:  cpu time    0.0177: real time    0.0177
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0214: real time    0.0214
    STRESS:  cpu time    0.0690: real time    0.0690
    FORCOR:  cpu time    0.0262: real time    0.0262
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -312.23651  -190.00734  -165.07012     0.00000     0.00000   -62.90939
  Hartree     2.50650    29.65432    36.03422    -0.00000    -0.00000   -15.27401
  E(xc)     -61.91914   -61.51266   -61.59651    -0.00000     0.00000    -0.18936
  Local      66.62742   -69.22396   -97.87533    -0.00000    -0.00000    71.92086
  n-local   -14.70561   -13.87799   -17.01061    -0.30650    -0.04817     0.63793
  augment    -1.60420    -1.67816    -1.67516     0.00002     0.00000     0.03067
  Kinetic   270.73964   250.93051   269.59975     1.10398     0.45172     3.04809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.73592     1.61254    19.73405    -0.00000    -0.00000    -2.73520
  in kB     470.71988   112.68730  1379.05632    -0.00000    -0.00000  -191.14173
  external pressure =      654.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.159E+02 -.622E+01 0.102E+02   0.167E+02 0.668E+01 -.104E+02   -.725E+00 0.196E-01 0.365E+00   0.183E-03 0.559E-03 0.543E-04
   0.159E+02 0.622E+01 -.102E+02   -.167E+02 -.668E+01 0.104E+02   0.725E+00 -.196E-01 -.365E+00   -.183E-03 -.559E-03 -.543E-04
   -.159E+02 0.622E+01 0.102E+02   0.167E+02 -.668E+01 -.104E+02   -.725E+00 -.196E-01 0.365E+00   0.183E-03 -.559E-03 0.543E-04
   0.159E+02 -.622E+01 -.102E+02   -.167E+02 0.668E+01 0.104E+02   0.725E+00 0.196E-01 -.365E+00   -.183E-03 0.559E-03 -.543E-04
 -----------------------------------------------------------------------------------------------
   0.943E-11 -.185E-10 0.391E-11   -.355E-14 0.444E-14 -.178E-14   0.000E+00 0.347E-17 -.555E-16   0.413E-14 0.517E-14 -.191E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.27848      1.67786      0.41134         0.114028      0.485314      0.153128
      0.97978      0.50151      4.25973        -0.114028     -0.485314     -0.153128
      1.53674      0.50151      2.99224         0.114028     -0.485314      0.153128
     -0.27848      1.67786      1.67883        -0.114028      0.485314     -0.153128
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.50506935 eV

  energy  without entropy=      -32.50048701  energy(sigma->0) =      -32.50277818
 
 d Force = 0.7907900E-01[ 0.854E-01, 0.727E-01]  d Energy = 0.1100436E+00-0.310E-01
 d Force = 0.1991249E+01[ 0.318E+01, 0.799E+00]  d Ewald  = 0.2013313E+01-0.221E-01


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.6322: real time    1.6322


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1469: real time    0.1469
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0172: real time    0.0172
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1923: real time    0.1923

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2061497E+00  (-0.9560828E+01)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3751263 magnetization 

 Broyden mixing:
  rms(total) = 0.19145E+00    rms(broyden)= 0.19140E+00
  rms(prec ) = 0.39013E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -63.54300887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.81579012
  PAW double counting   =      1827.35377724    -1830.17553888
  entropy T*S    EENTRO =        -0.00000025
  eigenvalues    EBANDS =         8.32668288
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.71121894 eV

  energy without entropy =      -32.71121869  energy(sigma->0) =      -32.71121882


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1796: real time    0.1796
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2264: real time    0.2264

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.6066812E-01  (-0.1282000E+00)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3858812 magnetization 

 Broyden mixing:
  rms(total) = 0.12836E+00    rms(broyden)= 0.12836E+00
  rms(prec ) = 0.21950E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  0.8145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -62.24346030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.71823000
  PAW double counting   =      1825.19894054    -1827.96044791
  entropy T*S    EENTRO =        -0.00000019
  eigenvalues    EBANDS =         7.00377198
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.77188706 eV

  energy without entropy =      -32.77188687  energy(sigma->0) =      -32.77188697


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0259
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1658: real time    0.1658
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2140: real time    0.2140

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1691835E-01  (-0.2538569E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3866507 magnetization 

 Broyden mixing:
  rms(total) = 0.63363E-01    rms(broyden)= 0.63362E-01
  rms(prec ) = 0.95647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5756
  1.1090  2.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -62.07983348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.70933495
  PAW double counting   =      1751.25497415    -1754.01268333
  entropy T*S    EENTRO =        -0.00000021
  eigenvalues    EBANDS =         6.86216038
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.75496871 eV

  energy without entropy =      -32.75496850  energy(sigma->0) =      -32.75496861


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0247: real time    0.0247
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1792: real time    0.1792
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2252: real time    0.2252

 eigenvalue-minimisations  :   500
 total energy-change (2. order) : 0.2091402E-02  (-0.8989750E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3871962 magnetization 

 Broyden mixing:
  rms(total) = 0.12914E-01    rms(broyden)= 0.12914E-01
  rms(prec ) = 0.16580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5363
  2.1126  0.9792  1.5170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -62.04503746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.70921063
  PAW double counting   =      1685.35822138    -1688.11427510
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =         6.82792464
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.75287731 eV

  energy without entropy =      -32.75287708  energy(sigma->0) =      -32.75287719


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1627: real time    0.1627
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2088: real time    0.2088

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1450578E-03  (-0.8276362E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3872613 magnetization 

 Broyden mixing:
  rms(total) = 0.39633E-02    rms(broyden)= 0.39632E-02
  rms(prec ) = 0.56374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6447
  2.5855  1.9874  0.9182  1.0876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -62.08293536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.71159744
  PAW double counting   =      1673.39619576    -1676.15233439
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =         6.86337558
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.75302237 eV

  energy without entropy =      -32.75302214  energy(sigma->0) =      -32.75302225


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1788: real time    0.1788
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2248: real time    0.2248

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1045971E-04  (-0.1288028E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3872603 magnetization 

 Broyden mixing:
  rms(total) = 0.10027E-02    rms(broyden)= 0.10027E-02
  rms(prec ) = 0.13422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6107
  2.6472  1.8811  1.5800  0.9726  0.9726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -62.09124585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.71208267
  PAW double counting   =      1667.41272295    -1670.16884631
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =         6.87117511
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.75303283 eV

  energy without entropy =      -32.75303260  energy(sigma->0) =      -32.75303271


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




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1338: real time    0.1339
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1622: real time    0.1622

 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.2427460E-06  (-0.6641481E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3872603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -677.41788814
  -Hartree energ DENC   =       -62.08671198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.71170641
  PAW double counting   =      1667.99305049    -1670.74912628
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =         6.86697017
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.75303258 eV

  energy without entropy =      -32.75303236  energy(sigma->0) =      -32.75303247


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7495       2 -45.7495       3 -45.7495       4 -45.7495
 
 
 
 E-fermi :  10.7175     XC(G=0): -13.1665     alpha+bet :-17.4857

 Fermi energy:        10.7174521210

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8343      2.00000
      2      -6.2113      2.00000
      3      -1.3766      2.00000
      4       1.0886      2.00000
      5       2.9958      2.00000
      6       5.9191      2.00000
      7       7.4666      2.00000
      8      10.2877      2.00000
      9      11.3586      0.00000
     10      13.9362      0.00000
     11      17.7944      0.00000
     12      20.3137      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1313      2.00000
      2      -4.7304      2.00000
      3      -2.8194      2.00000
      4      -0.0496      2.00000
      5       1.2223      2.00000
      6       1.5924      2.00000
      7       5.6827      2.00000
      8       7.3051      2.00000
      9      13.1399      0.00000
     10      15.3938      0.00000
     11      16.2432      0.00000
     12      20.8488      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.5172      2.00000
      2      -7.9082      2.00000
      3      -0.8006      2.00000
      4       1.4690      2.00000
      5       2.3141      2.00000
      6       4.6808      2.00000
      7       4.8370      2.00000
      8       6.8852      2.00000
      9      13.3034      0.00000
     10      15.2440      0.00000
     11      17.3185      0.00000
     12      19.9361      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0408      2.00000
      2      -8.3614      2.00000
      3       0.3156      2.00000
      4       2.8753      2.00000
      5       4.1038      2.00000
      6       6.2515      2.00000
      7       7.7841      2.00000
      8      10.1479      2.00000
      9      12.8227      0.00000
     10      14.1473      0.00000
     11      17.5082      0.00000
     12      18.0868      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.3787      2.00000
      2      -4.9876      2.00000
      3      -2.8099      2.00000
      4      -0.6099      2.00000
      5       1.4484      2.00000
      6       2.9962      2.00000
      7       4.0814      2.00000
      8       7.0565      2.00000
      9      11.0389      0.00001
     10      14.4267      0.00000
     11      18.6987      0.00000
     12      21.8321      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7566      2.00000
      2      -5.6104      2.00000
      3      -2.4104      2.00000
      4      -0.7839      2.00000
      5       1.4408      2.00000
      6       2.3493      2.00000
      7       3.8491      2.00000
      8       5.1894      2.00000
      9      13.7114      0.00000
     10      15.8485      0.00000
     11      19.3192      0.00000
     12      21.1936      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.0027      2.00000
      2      -7.2613      2.00000
      3      -2.5593      2.00000
      4       1.3760      2.00000
      5       2.8304      2.00000
      6       3.3843      2.00000
      7       5.4132      2.00000
      8       7.6989      2.00000
      9      12.5078      0.00000
     10      14.6756      0.00000
     11      15.4553      0.00000
     12      20.8014      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9014      2.00000
      2      -6.3497      2.00000
      3      -1.4640      2.00000
      4       0.4026      2.00000
      5       1.9357      2.00000
      6       4.6472      2.00000
      7       5.0957      2.00000
      8       7.7742      2.00000
      9      12.4401      0.00000
     10      14.3771      0.00000
     11      19.0572      0.00000
     12      19.4993      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.4030      2.00000
      2      -5.0339      2.00000
      3      -1.9265      2.00000
      4       0.3426      2.00000
      5       1.1329      2.00000
      6       4.6391      2.00000
      7       5.2900      2.00000
      8       8.2588      2.00000
      9      11.3658      0.00000
     10      14.3594      0.00000
     11      19.5186      0.00000
     12      20.1581      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3299      2.00000
      2      -4.0282      2.00000
      3      -2.7584      2.00000
      4      -0.6204      2.00000
      5       1.1506      2.00000
      6       3.0546      2.00000
      7       6.9777      2.00000
      8       8.1410      2.00000
      9      12.6380      0.00000
     10      14.2875      0.00000
     11      16.9691      0.00000
     12      21.3012      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1201      2.00000
      2      -4.1539      2.00000
      3      -3.0100      2.00000
      4      -1.5066      2.00000
      5       0.7818      2.00000
      6       1.6507      2.00000
      7       4.0026      2.00000
      8       6.9996      2.00000
      9      14.1461      0.00000
     10      17.4136      0.00000
     11      18.7631      0.00000
     12      20.5157      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9581      2.00000
      2      -4.9160      2.00000
      3      -3.4847      2.00000
      4      -1.8525      2.00000
      5       2.1528      2.00000
      6       3.5563      2.00000
      7       4.9776      2.00000
      8       6.5425      2.00000
      9      12.3882      0.00000
     10      14.1252      0.00000
     11      18.6741      0.00000
     12      19.8620      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.5667      2.00000
      2      -6.8627      2.00000
      3      -1.7957      2.00000
      4       2.8082      2.00000
      5       4.0764      2.00000
      6       6.8760      2.00000
      7       9.1049      2.00000
      8      10.3960      1.99999
      9      12.6244      0.00000
     10      13.5468      0.00000
     11      16.9547      0.00000
     12      18.2146      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9859      2.00000
      2      -3.9800      2.00000
      3      -2.6492      2.00000
      4       0.2207      2.00000
      5       1.9319      2.00000
      6       2.6851      2.00000
      7       5.5539      2.00000
      8       8.4817      2.00000
      9      14.6288      0.00000
     10      15.0302      0.00000
     11      18.4724      0.00000
     12      20.2612      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.3590      2.00000
      2      -5.9656      2.00000
      3      -3.3420      2.00000
      4       0.1487      2.00000
      5       1.7819      2.00000
      6       2.6621      2.00000
      7       5.6220      2.00000
      8       6.6147      2.00000
      9      13.2098      0.00000
     10      15.5738      0.00000
     11      16.3512      0.00000
     12      21.3181      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.3145      2.00000
      2      -7.6702      2.00000
      3       0.3332      2.00000
      4       1.3118      2.00000
      5       3.1949      2.00000
      6       5.6420      2.00000
      7       6.3153      2.00000
      8       9.5904      2.00000
      9      12.2159      0.00000
     10      14.4546      0.00000
     11      17.8719      0.00000
     12      19.3947      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.462  12.566  -0.000  -0.000  -0.002   0.002   0.001   0.007
 12.566  16.686  -0.001  -0.000  -0.002   0.002   0.001   0.009
 -0.000  -0.001  -3.680  -0.000   0.003   7.202   0.001  -0.004
 -0.000  -0.000  -0.000  -3.679   0.001   0.001   7.199  -0.001
 -0.002  -0.002   0.003   0.001  -3.678  -0.004  -0.001   7.201
  0.002   0.002   7.202   0.001  -0.004 -16.192  -0.002   0.005
  0.001   0.001   0.001   7.199  -0.001  -0.002 -16.183  -0.000
  0.007   0.009  -0.004  -0.001   7.201   0.005  -0.000 -16.193
 total augmentation occupancy for first ion, spin component:           1
  7.989  -3.594  -0.189   0.042  -0.425  -0.025   0.007  -0.067
 -3.594   1.718   0.114  -0.018   0.268   0.012  -0.004   0.035
 -0.189   0.114   1.636  -0.060  -0.208   0.142  -0.009  -0.036
  0.042  -0.018  -0.060   1.763  -0.116  -0.009   0.146  -0.016
 -0.425   0.268  -0.208  -0.116   1.436  -0.037  -0.016   0.116
 -0.025   0.012   0.142  -0.009  -0.037   0.014  -0.001  -0.005
  0.007  -0.004  -0.009   0.146  -0.016  -0.001   0.015  -0.002
 -0.067   0.035  -0.036  -0.016   0.116  -0.005  -0.002   0.011


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


    CHARGE:  cpu time    0.0176: real time    0.0176
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0693: real time    0.0693
    FORCOR:  cpu time    0.0261: real time    0.0261
    FORHAR:  cpu time    0.0088: real time    0.0088
    MIXING:  cpu time    0.0018: real time    0.0018
    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    57.32782    57.32782    57.32782
  Ewald    -282.89686  -207.23173  -187.28988     0.00000     0.00000   -54.58253
  Hartree     7.88448    24.20093    29.99965    -0.00000    -0.00000   -13.65740
  E(xc)     -61.28031   -61.14029   -61.23703    -0.00000     0.00000    -0.19180
  Local      34.61819   -49.23291   -72.58381    -0.00000    -0.00000    63.71551
  n-local   -13.03268   -13.39909   -16.40970    -0.10089    -0.00540     0.52636
  augment    -1.52026    -1.54377    -1.53556     0.00002     0.00001     0.01700
  Kinetic   253.54807   253.93899   273.06282     1.41377     0.47513     3.27272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.35155     2.91995    21.33430    -0.00000    -0.00000    -0.90014
  in kB    -373.97760   204.05220  1490.88539    -0.00000    -0.00000   -62.90341
  external pressure =      440.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.281E+02 -.984E+01 0.359E+01   0.306E+02 0.106E+02 -.349E+01   -.153E+01 -.458E-01 -.204E+00   0.490E-03 -.189E-03 0.353E-03
   0.281E+02 0.984E+01 -.359E+01   -.306E+02 -.106E+02 0.349E+01   0.153E+01 0.458E-01 0.204E+00   -.490E-03 0.189E-03 -.353E-03
   -.281E+02 0.984E+01 0.359E+01   0.306E+02 -.106E+02 -.349E+01   -.153E+01 0.458E-01 -.204E+00   0.490E-03 0.189E-03 0.353E-03
   0.281E+02 -.984E+01 -.359E+01   -.306E+02 0.106E+02 0.349E+01   0.153E+01 -.458E-01 0.204E+00   -.490E-03 -.189E-03 -.353E-03
 -----------------------------------------------------------------------------------------------
   0.916E-11 -.180E-10 0.643E-11   0.355E-14 0.711E-14 -.444E-15   -.444E-15 0.000E+00 -.833E-16   -.608E-14 -.167E-14 -.383E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.36747      1.73635      0.43862         0.904603      0.679745     -0.103836
      0.89079      0.44302      4.23246        -0.904603     -0.679745      0.103836
      1.62573      0.44302      3.01952         0.904603     -0.679745     -0.103836
     -0.36747      1.73635      1.65156        -0.904603      0.679745      0.103836
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.75303258 eV

  energy  without entropy=      -32.75303236  energy(sigma->0) =      -32.75303247
 
 d Force = 0.3202767E+00[ 0.470E+00, 0.171E+00]  d Energy = 0.2479632E+00 0.723E-01
 d Force = 0.9669486E+01[ 0.130E+02, 0.637E+01]  d Ewald  = 0.1010432E+02-0.435E+00


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


    POTLOK:  cpu time    0.0634: real time    0.0635


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




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


    WAVPRE:  cpu time    0.0069: real time    0.0070
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0034: real time    0.0034
     LOOP+:  cpu time    1.6796: real time    1.6797


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0372
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.1795: real time    0.1796
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0198: real time    0.0198
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2407: real time    0.2409

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1588664E+01  (-0.3923037E+02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3403525 magnetization 

 Broyden mixing:
  rms(total) = 0.65365E+00    rms(broyden)= 0.65361E+00
  rms(prec ) = 0.89580E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -49.60652095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.97156732
  PAW double counting   =      1668.39510833    -1671.15118894
  entropy T*S    EENTRO =        -0.00002363
  eigenvalues    EBANDS =        20.09196676
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.16436916 eV

  energy without entropy =      -31.16434553  energy(sigma->0) =      -31.16435734


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0282: real time    0.0282
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.2099: real time    0.2099
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0197: real time    0.0197
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2620: real time    0.2620

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7031885E+00  (-0.9279870E+00)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3580978 magnetization 

 Broyden mixing:
  rms(total) = 0.38202E+00    rms(broyden)= 0.38201E+00
  rms(prec ) = 0.50295E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.58360855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.79597291
  PAW double counting   =      1888.66118784    -1891.29386258
  entropy T*S    EENTRO =        -0.00000010
  eigenvalues    EBANDS =        17.41803090
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.86755764 eV

  energy without entropy =      -31.86755754  energy(sigma->0) =      -31.86755759


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.1862: real time    0.1862
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0194: real time    0.0194
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2387: real time    0.2387

 eigenvalue-minimisations  :   452
 total energy-change (2. order) : 0.3347282E-01  (-0.1104127E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3583406 magnetization 

 Broyden mixing:
  rms(total) = 0.26761E+00    rms(broyden)= 0.26760E+00
  rms(prec ) = 0.33828E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6137
  1.0517  2.1757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.62501461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.79763185
  PAW double counting   =      1711.59264778    -1714.22995185
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        17.49588007
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.83408482 eV

  energy without entropy =      -31.83408481  energy(sigma->0) =      -31.83408482


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0517
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.1973: real time    0.1974
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2738: real time    0.2739

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.2252027E-01  (-0.6611815E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3572116 magnetization 

 Broyden mixing:
  rms(total) = 0.31006E-01    rms(broyden)= 0.31006E-01
  rms(prec ) = 0.37287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4134
  2.2349  1.1159  0.8893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.90028335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.81934565
  PAW double counting   =      1389.96951919    -1392.61549861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.78063062
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.81156455 eV

  energy without entropy =      -31.81156455  energy(sigma->0) =      -31.81156455


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0266: real time    0.0266
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1769: real time    0.1769
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2251: real time    0.2252

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1265770E-02  (-0.1162296E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3573623 magnetization 

 Broyden mixing:
  rms(total) = 0.12879E-01    rms(broyden)= 0.12879E-01
  rms(prec ) = 0.17503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5300
  0.8575  1.0260  2.1184  2.1184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.91759578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.81973408
  PAW double counting   =      1369.42422350    -1372.06811846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.79420440
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.81283032 eV

  energy without entropy =      -31.81283032  energy(sigma->0) =      -31.81283032


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




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0259
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1774: real time    0.1774
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2249: real time    0.2249

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1163670E-04  (-0.2180489E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3574075 magnetization 

 Broyden mixing:
  rms(total) = 0.33459E-02    rms(broyden)= 0.33459E-02
  rms(prec ) = 0.45645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5267
  2.6258  1.9056  1.2338  0.8929  0.9757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.92008572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.81851338
  PAW double counting   =      1356.74594634    -1359.38732698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.79538909
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.81284196 eV

  energy without entropy =      -31.81284196  energy(sigma->0) =      -31.81284196


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




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0264: real time    0.0264
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1775: real time    0.1775
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0270: real time    0.0271
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2349: real time    0.2350

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.3561268E-05  (-0.4206975E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3573929 magnetization 

 Broyden mixing:
  rms(total) = 0.16806E-02    rms(broyden)= 0.16806E-02
  rms(prec ) = 0.18908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5967
  2.6525  2.0058  2.0058  0.8854  1.0155  1.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.91929071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.81827641
  PAW double counting   =      1350.76844559    -1353.40965495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.79465620
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.81284552 eV

  energy without entropy =      -31.81284552  energy(sigma->0) =      -31.81284552


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




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0259
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1420: real time    0.1420
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1706: real time    0.1707

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1903601E-06  (-0.1496123E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3573929 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -700.79424502
  -Hartree energ DENC   =       -47.91223379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.81763399
  PAW double counting   =      1352.42315716    -1355.06427960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        17.78815497
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.81284533 eV

  energy without entropy =      -31.81284533  energy(sigma->0) =      -31.81284533


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6344       2 -45.6344       3 -45.6344       4 -45.6344
 
 
 
 E-fermi :  12.0041     XC(G=0): -13.3122     alpha+bet :-17.4857

 Fermi energy:        12.0041045045

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.3274      2.00000
      2      -5.4710      2.00000
      3      -0.1750      2.00000
      4       2.7071      2.00000
      5       4.4007      2.00000
      6       4.7824      2.00000
      7       7.5212      2.00000
      8      10.7926      2.00000
      9      14.5383      0.00000
     10      15.2112      0.00000
     11      16.1865      0.00000
     12      17.7974      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.2398      2.00000
      2      -3.4329      2.00000
      3      -2.2104      2.00000
      4      -0.6923      2.00000
      5       1.5842      2.00000
      6       2.5631      2.00000
      7       6.1799      2.00000
      8       8.5772      2.00000
      9      15.5488      0.00000
     10      16.1267      0.00000
     11      16.6097      0.00000
     12      18.4269      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7668      2.00000
      2      -7.1249      2.00000
      3      -1.2595      2.00000
      4       3.0023      2.00000
      5       3.7452      2.00000
      6       4.4510      2.00000
      7       6.5780      2.00000
      8       7.4065      2.00000
      9      12.5747      0.00000
     10      16.7577      0.00000
     11      17.8900      0.00000
     12      17.9281      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5469      2.00000
      2      -7.7403      2.00000
      3       1.6316      2.00000
      4       3.6848      2.00000
      5       6.3785      2.00000
      6       7.5585      2.00000
      7       7.7711      2.00000
      8       9.1200      2.00000
      9      14.4884      0.00000
     10      15.5945      0.00000
     11      16.2088      0.00000
     12      17.2689      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8714      2.00000
      2      -3.2818      2.00000
      3      -1.9946      2.00000
      4       1.1478      2.00000
      5       1.6533      2.00000
      6       2.4475      2.00000
      7       3.4358      2.00000
      8       8.1008      2.00000
      9      13.7696      0.00000
     10      14.5988      0.00000
     11      16.3665      0.00000
     12      19.2230      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.5227      2.00000
      2      -4.3413      2.00000
      3      -2.6730      2.00000
      4      -0.2112      2.00000
      5       0.9204      2.00000
      6       3.0681      2.00000
      7       4.3080      2.00000
      8       7.3250      2.00000
      9      14.2235      0.00000
     10      16.2295      0.00000
     11      19.7450      0.00000
     12      20.8768      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0689      2.00000
      2      -6.4533      2.00000
      3      -2.8003      2.00000
      4       2.3141      2.00000
      5       3.5494      2.00000
      6       4.8039      2.00000
      7       6.3404      2.00000
      8       7.9091      2.00000
      9      12.4197      0.00000
     10      14.9660      0.00000
     11      16.8723      0.00000
     12      18.9018      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.3153      2.00000
      2      -5.5993      2.00000
      3       0.5613      2.00000
      4       1.1084      2.00000
      5       3.1460      2.00000
      6       4.1775      2.00000
      7       4.6941      2.00000
      8       8.6126      2.00000
      9      13.6395      0.00000
     10      15.8933      0.00000
     11      16.5843      0.00000
     12      18.0750      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.8443      2.00000
      2      -4.1143      2.00000
      3      -0.3732      2.00000
      4       1.5816      2.00000
      5       2.2583      2.00000
      6       3.6313      2.00000
      7       4.6412      2.00000
      8       9.4496      2.00000
      9      14.3139      0.00000
     10      14.8749      0.00000
     11      16.6607      0.00000
     12      18.4147      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.6246      2.00000
      2      -2.4287      2.00000
      3      -1.8874      2.00000
      4      -0.9596      2.00000
      5       0.7955      2.00000
      6       4.3975      2.00000
      7       6.9059      2.00000
      8       9.5317      2.00000
      9      14.2293      0.00000
     10      16.7961      0.00000
     11      17.4391      0.00000
     12      17.8978      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.7326      2.00000
      2      -3.5471      2.00000
      3      -2.8381      2.00000
      4      -0.6156      2.00000
      5       1.5531      2.00000
      6       1.7856      2.00000
      7       3.6025      2.00000
      8       9.1563      2.00000
      9      13.3096      0.00000
     10      18.3492      0.00000
     11      19.1134      0.00000
     12      20.9986      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.3808      2.00000
      2      -3.8136      2.00000
      3      -2.1795      2.00000
      4      -0.6620      2.00000
      5       2.1370      2.00000
      6       3.4788      2.00000
      7       4.5432      2.00000
      8       8.2945      2.00000
      9      13.3752      0.00000
     10      15.5109      0.00000
     11      16.2268      0.00000
     12      18.0976      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.0894      2.00000
      2      -6.1840      2.00000
      3      -0.6833      2.00000
      4       4.2228      2.00000
      5       5.4462      2.00000
      6       6.5253      2.00000
      7       9.5408      2.00000
      8      11.5880      2.00000
      9      14.0511      0.00000
     10      15.1018      0.00000
     11      16.4288      0.00000
     12      16.9455      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.3547      2.00000
      2      -2.8296      2.00000
      3      -1.2923      2.00000
      4       0.2671      2.00000
      5       1.0714      2.00000
      6       3.7893      2.00000
      7       5.9173      2.00000
      8      10.3484      2.00000
      9      15.2911      0.00000
     10      17.2244      0.00000
     11      18.6587      0.00000
     12      19.5292      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -5.9584      2.00000
      2      -5.2614      2.00000
      3      -3.6756      2.00000
      4       0.8514      2.00000
      5       2.8051      2.00000
      6       3.9322      2.00000
      7       4.6254      2.00000
      8       8.5096      2.00000
      9      12.7751      0.00000
     10      15.7190      0.00000
     11      18.7255      0.00000
     12      19.5526      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.7884      2.00000
      2      -7.0086      2.00000
      3       1.9653      2.00000
      4       2.4258      2.00000
      5       4.6213      2.00000
      6       5.6033      2.00000
      7       6.8565      2.00000
      8       8.8372      2.00000
      9      14.0619      0.00000
     10      16.0271      0.00000
     11      16.8123      0.00000
     12      17.3250      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.446  12.544   0.003  -0.000  -0.000  -0.009  -0.001  -0.001
 12.544  16.657   0.003   0.000  -0.000  -0.011  -0.001  -0.001
  0.003   0.003  -3.675  -0.002  -0.000   7.202   0.003   0.001
 -0.000   0.000  -0.002  -3.674   0.000   0.003   7.199  -0.001
 -0.000  -0.000  -0.000   0.000  -3.680   0.001  -0.001   7.211
 -0.009  -0.011   7.202   0.003   0.001 -16.209  -0.007  -0.001
 -0.001  -0.001   0.003   7.199  -0.001  -0.007 -16.203   0.001
 -0.001  -0.001   0.001  -0.001   7.211  -0.001   0.001 -16.228
 total augmentation occupancy for first ion, spin component:           1
  6.667  -2.872  -0.004  -0.008  -0.080   0.001  -0.002  -0.019
 -2.872   1.348  -0.007   0.025   0.076  -0.001   0.001   0.013
 -0.004  -0.007   1.464  -0.037   0.013   0.110   0.002   0.003
 -0.008   0.025  -0.037   1.503  -0.035   0.002   0.101  -0.007
 -0.080   0.076   0.013  -0.035   1.484   0.003  -0.008   0.136
  0.001  -0.001   0.110   0.002   0.003   0.010   0.000   0.000
 -0.002   0.001   0.002   0.101  -0.008   0.000   0.010  -0.001
 -0.019   0.013   0.003  -0.007   0.136   0.000  -0.001   0.014


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


    CHARGE:  cpu time    0.0236: real time    0.0236
    FORLOC:  cpu time    0.0021: real time    0.0021
    FORNL :  cpu time    0.0218: real time    0.0218
    STRESS:  cpu time    0.0716: real time    0.0716
    FORCOR:  cpu time    0.0282: real time    0.0282
    FORHAR:  cpu time    0.0061: real time    0.0061
    MIXING:  cpu time    0.0012: real time    0.0012
    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    57.32782    57.32782    57.32782
  Ewald    -188.03352  -267.32550  -245.43575     0.00000     0.00000   -27.36058
  Hartree    23.05395     8.10823    16.74945    -0.00000    -0.00000    -7.30778
  E(xc)     -59.88200   -60.30795   -60.30856    -0.00000    -0.00000    -0.13095
  Local     -65.18309    19.17652    -8.83376    -0.00000    -0.00000    33.02293
  n-local   -10.11668   -13.68973   -15.98783    -0.08058    -0.02224    -0.48123
  augment    -1.37843    -1.31133    -1.30306     0.00001     0.00000     0.00649
  Kinetic   223.28486   258.07110   279.50990     0.69556     0.05732     4.00437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.92710     0.04915    21.71819     0.00000    -0.00000     1.75325
  in kB   -1462.42944     3.43477  1517.71212     0.00000    -0.00000   122.52080
  external pressure =       19.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E+02 -.357E+01 -.358E+01   0.134E+02 0.985E-01 0.292E+01   -.313E+01 0.200E+00 -.182E+01   0.760E-03 0.289E-03 0.166E-03
   0.143E+02 0.357E+01 0.358E+01   -.134E+02 -.985E-01 -.292E+01   0.313E+01 -.200E+00 0.182E+01   -.760E-03 -.289E-03 -.166E-03
   -.143E+02 0.357E+01 -.358E+01   0.134E+02 -.985E-01 0.292E+01   -.313E+01 -.200E+00 -.182E+01   0.760E-03 -.289E-03 0.166E-03
   0.143E+02 -.357E+01 0.358E+01   -.134E+02 0.985E-01 -.292E+01   0.313E+01 0.200E+00 0.182E+01   -.760E-03 0.289E-03 -.166E-03
 -----------------------------------------------------------------------------------------------
   0.584E-11 -.175E-10 0.493E-11   0.178E-14 0.352E-14 0.444E-14   0.444E-15 0.000E+00 -.222E-15   -.175E-14 0.378E-14 -.336E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.54544      1.85334      0.49317        -4.091527     -3.266733     -2.478777
      0.71282      0.32603      4.17791         4.091527      3.266733      2.478777
      1.80370      0.32603      3.07407        -4.091527      3.266733     -2.478777
     -0.54544      1.85334      1.59701         4.091527     -3.266733      2.478777
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -31.81284533 eV

  energy  without entropy=      -31.81284533  energy(sigma->0) =      -31.81284533
 
 d Force =-0.2021430E+01[-0.498E+01, 0.939E+00]  d Energy =-0.9401873E+00-0.108E+01
 d Force = 0.1807964E+02[ 0.102E+02, 0.259E+02]  d Ewald  = 0.2337636E+02-0.530E+01


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


    POTLOK:  cpu time    0.0297: real time    0.0297


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




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


    WAVPRE:  cpu time    0.0078: real time    0.0078
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0032: real time    0.0032
     LOOP+:  cpu time    2.0710: real time    2.0716


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0277: real time    0.0277
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1699: real time    0.1699
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2197: real time    0.2198

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4056215E+00  (-0.2880901E+02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3620200 magnetization 

 Broyden mixing:
  rms(total) = 0.41735E+00    rms(broyden)= 0.41729E+00
  rms(prec ) = 0.55596E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -56.10933023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30850665
  PAW double counting   =      1352.67285988    -1355.31400748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.97911019
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.21846700 eV

  energy without entropy =      -32.21846700  energy(sigma->0) =      -32.21846700


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1789: real time    0.1789
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2265: real time    0.2265

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7572911E+00  (-0.8070925E+00)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3854979 magnetization 

 Broyden mixing:
  rms(total) = 0.20982E+00    rms(broyden)= 0.20980E+00
  rms(prec ) = 0.40546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8775
  0.8775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -56.54274935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32865365
  PAW double counting   =      1582.01423875    -1584.62896215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.60866697
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.97575814 eV

  energy without entropy =      -32.97575814  energy(sigma->0) =      -32.97575814


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1678: real time    0.1678
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2153: real time    0.2153

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.5219784E-01  (-0.8641605E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3842322 magnetization 

 Broyden mixing:
  rms(total) = 0.13085E+00    rms(broyden)= 0.13085E+00
  rms(prec ) = 0.24690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6038
  0.9837  2.2238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -57.85076859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.42476601
  PAW double counting   =      1585.64997892    -1588.31603709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.92410647
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.92356029 eV

  energy without entropy =      -32.92356029  energy(sigma->0) =      -32.92356029


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.1947: real time    0.1948
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2488: real time    0.2489

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2666435E-01  (-0.8532202E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3809543 magnetization 

 Broyden mixing:
  rms(total) = 0.16235E-01    rms(broyden)= 0.16233E-01
  rms(prec ) = 0.28954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4547
  2.2429  1.0606  1.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -59.90192221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.57857835
  PAW double counting   =      1595.47027060    -1598.21192769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.92371103
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.89689595 eV

  energy without entropy =      -32.89689594  energy(sigma->0) =      -32.89689594


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0301: real time    0.0301
    SETDIJ:  cpu time    0.0031: real time    0.0031
     EDDAV:  cpu time    0.1968: real time    0.1968
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2499: real time    0.2499

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4199047E-03  (-0.5458167E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3807420 magnetization 

 Broyden mixing:
  rms(total) = 0.69834E-02    rms(broyden)= 0.69833E-02
  rms(prec ) = 0.11061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5784
  0.8628  1.0391  2.4587  1.9531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -59.74573957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.56647069
  PAW double counting   =      1602.45863533    -1605.19399532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.77291903
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.89731585 eV

  energy without entropy =      -32.89731585  energy(sigma->0) =      -32.89731585


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




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0270: real time    0.0270
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1855: real time    0.1855
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2348: real time    0.2348

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3205618E-04  (-0.1091219E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3807645 magnetization 

 Broyden mixing:
  rms(total) = 0.13983E-02    rms(broyden)= 0.13983E-02
  rms(prec ) = 0.18673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5562
  2.5843  1.9680  0.9407  1.1439  1.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -59.68891526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.56219161
  PAW double counting   =      1607.73277083    -1610.46479348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.71700441
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.89734791 eV

  energy without entropy =      -32.89734791  energy(sigma->0) =      -32.89734791


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




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0269: real time    0.0269
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1789: real time    0.1789
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2276: real time    0.2276

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2624691E-05  (-0.4977601E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3807736 magnetization 

 Broyden mixing:
  rms(total) = 0.58167E-03    rms(broyden)= 0.58167E-03
  rms(prec ) = 0.77264E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6251
  2.6140  2.0907  2.0907  1.0253  1.0253  0.9044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -59.69058547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.56237208
  PAW double counting   =      1607.80782745    -1610.53952074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.71816216
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.89735053 eV

  energy without entropy =      -32.89735053  energy(sigma->0) =      -32.89735053


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




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1356: real time    0.1356
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1647: real time    0.1647

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.4714456E-06  (-0.2456643E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3807736 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -681.68457298
  -Hartree energ DENC   =       -59.69091034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.56243496
  PAW double counting   =      1607.70037549    -1610.43185829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.71821319
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.89735100 eV

  energy without entropy =      -32.89735100  energy(sigma->0) =      -32.89735100


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.7106       2 -45.7106       3 -45.7106       4 -45.7106
 
 
 
 E-fermi :  11.0711     XC(G=0): -13.1860     alpha+bet :-17.4857

 Fermi energy:        11.0710841219

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7505      2.00000
      2      -6.0898      2.00000
      3      -1.1843      2.00000
      4       1.3939      2.00000
      5       3.2528      2.00000
      6       6.0815      2.00000
      7       7.5427      2.00000
      8       9.8751      2.00000
      9      11.8377      0.00000
     10      14.0431      0.00000
     11      17.7594      0.00000
     12      20.0517      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.0006      2.00000
      2      -4.5597      2.00000
      3      -2.6553      2.00000
      4       0.0572      2.00000
      5       1.2308      2.00000
      6       1.7553      2.00000
      7       5.8816      2.00000
      8       7.2197      2.00000
      9      13.6478      0.00000
     10      15.5846      0.00000
     11      16.3115      0.00000
     12      20.4170      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.4058      2.00000
      2      -7.7853      2.00000
      3      -0.7038      2.00000
      4       1.6907      2.00000
      5       2.5608      2.00000
      6       4.7550      2.00000
      7       5.1521      2.00000
      8       6.7114      2.00000
      9      13.4158      0.00000
     10      15.5601      0.00000
     11      17.3955      0.00000
     12      19.5229      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9595      2.00000
      2      -8.2587      2.00000
      3       0.5211      2.00000
      4       3.2150      2.00000
      5       4.5491      2.00000
      6       6.5889      2.00000
      7       7.7412      2.00000
      8       9.7896      2.00000
      9      13.1556      0.00000
     10      14.0818      0.00000
     11      17.4202      0.00000
     12      18.0393      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.2766      2.00000
      2      -4.7930      2.00000
      3      -2.6502      2.00000
      4      -0.3426      2.00000
      5       1.6419      2.00000
      6       3.1849      2.00000
      7       3.8671      2.00000
      8       6.8639      2.00000
      9      11.4779      0.00000
     10      14.8022      0.00000
     11      18.4558      0.00000
     12      21.4742      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5885      2.00000
      2      -5.4526      2.00000
      3      -2.2828      2.00000
      4      -0.6796      2.00000
      5       1.5605      2.00000
      6       2.3973      2.00000
      7       3.9053      2.00000
      8       5.3338      2.00000
      9      13.9039      0.00000
     10      16.1178      0.00000
     11      19.4370      0.00000
     12      20.9280      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.8749      2.00000
      2      -7.1317      2.00000
      3      -2.4733      2.00000
      4       1.5885      2.00000
      5       2.9752      2.00000
      6       3.5777      2.00000
      7       5.7527      2.00000
      8       7.3414      2.00000
      9      12.8512      0.00000
     10      15.0006      0.00000
     11      15.4570      0.00000
     12      20.3019      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.8036      2.00000
      2      -6.2237      2.00000
      3      -1.2129      2.00000
      4       0.6121      2.00000
      5       2.2519      2.00000
      6       4.4437      2.00000
      7       5.4091      2.00000
      8       7.4574      2.00000
      9      12.9755      0.00000
     10      14.6511      0.00000
     11      18.3952      0.00000
     12      19.3750      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.3083      2.00000
      2      -4.8909      2.00000
      3      -1.7041      2.00000
      4       0.5723      2.00000
      5       1.3758      2.00000
      6       4.7755      2.00000
      7       5.1832      2.00000
      8       8.0353      2.00000
      9      11.8128      0.00000
     10      14.6547      0.00000
     11      19.4608      0.00000
     12      19.7181      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.2215      2.00000
      2      -3.8501      2.00000
      3      -2.5675      2.00000
      4      -0.4556      2.00000
      5       1.0642      2.00000
      6       3.3158      2.00000
      7       6.9961      2.00000
      8       8.1769      2.00000
      9      13.1316      0.00000
     10      14.4468      0.00000
     11      17.0751      0.00000
     12      20.7815      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9586      2.00000
      2      -3.9815      2.00000
      3      -2.8666      2.00000
      4      -1.3719      2.00000
      5       0.7848      2.00000
      6       1.9050      2.00000
      7       3.7729      2.00000
      8       7.3243      2.00000
      9      14.3211      0.00000
     10      17.7236      0.00000
     11      18.8201      0.00000
     12      20.3752      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.8540      2.00000
      2      -4.7286      2.00000
      3      -3.3199      2.00000
      4      -1.6508      2.00000
      5       2.4218      2.00000
      6       3.4309      2.00000
      7       5.2276      2.00000
      8       6.2794      2.00000
      9      12.9017      0.00000
     10      14.4425      0.00000
     11      18.0884      0.00000
     12      19.6801      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.4882      2.00000
      2      -6.7500      2.00000
      3      -1.6179      2.00000
      4       3.1945      2.00000
      5       4.3788      2.00000
      6       7.0620      2.00000
      7       9.2276      2.00000
      8      10.6644      2.00000
      9      12.3075      0.00000
     10      13.4180      0.00000
     11      16.9838      0.00000
     12      18.1605      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.8873      2.00000
      2      -3.8200      2.00000
      3      -2.4437      2.00000
      4       0.4389      2.00000
      5       1.9646      2.00000
      6       2.7585      2.00000
      7       5.5050      2.00000
      8       8.7826      2.00000
      9      14.9735      0.00000
     10      15.1339      0.00000
     11      18.5750      0.00000
     12      20.1004      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.2027      2.00000
      2      -5.8244      2.00000
      3      -3.2610      2.00000
      4       0.3100      2.00000
      5       1.8837      2.00000
      6       2.9347      2.00000
      7       5.4417      2.00000
      8       6.8004      2.00000
      9      13.5208      0.00000
     10      15.6366      0.00000
     11      16.6151      0.00000
     12      21.0121      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2277      2.00000
      2      -7.5604      2.00000
      3       0.5827      2.00000
      4       1.5637      2.00000
      5       3.5978      2.00000
      6       5.6803      2.00000
      7       6.5048      2.00000
      8       9.0496      2.00000
      9      12.8226      0.00000
     10      14.5823      0.00000
     11      17.7688      0.00000
     12      18.8150      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.458  12.560  -0.000  -0.000  -0.002   0.001   0.000   0.007
 12.560  16.678  -0.000  -0.000  -0.002   0.002   0.000   0.009
 -0.000  -0.000  -3.678  -0.000   0.002   7.200   0.001  -0.003
 -0.000  -0.000  -0.000  -3.677   0.001   0.001   7.197  -0.001
 -0.002  -0.002   0.002   0.001  -3.678  -0.003  -0.001   7.201
  0.001   0.002   7.200   0.001  -0.003 -16.192  -0.003   0.003
  0.000   0.000   0.001   7.197  -0.001  -0.003 -16.183  -0.000
  0.007   0.009  -0.003  -0.001   7.201   0.003  -0.000 -16.196
 total augmentation occupancy for first ion, spin component:           1
  7.740  -3.461  -0.193   0.025  -0.442  -0.026   0.004  -0.070
 -3.461   1.653   0.115  -0.007   0.276   0.012  -0.002   0.037
 -0.193   0.115   1.611  -0.052  -0.184   0.138  -0.007  -0.031
  0.025  -0.007  -0.052   1.726  -0.103  -0.007   0.139  -0.015
 -0.442   0.276  -0.184  -0.103   1.429  -0.031  -0.015   0.118
 -0.026   0.012   0.138  -0.007  -0.031   0.014  -0.001  -0.004
  0.004  -0.002  -0.007   0.139  -0.015  -0.001   0.014  -0.002
 -0.070   0.037  -0.031  -0.015   0.118  -0.004  -0.002   0.011


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


    CHARGE:  cpu time    0.0175: real time    0.0175
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0711: real time    0.0712
    FORCOR:  cpu time    0.0269: real time    0.0269
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -270.22492  -215.32989  -196.13032     0.00000     0.00000   -50.42409
  Hartree    10.06280    21.83552    27.79177     0.00000     0.00000   -12.79697
  E(xc)     -61.04521   -61.00157   -61.08807    -0.00000    -0.00000    -0.18752
  Local      20.92404   -39.90723   -62.74653    -0.00000    -0.00000    59.28439
  n-local   -12.46609   -13.31815   -16.24300    -0.09999    -0.02324     0.41332
  augment    -1.48879    -1.49578    -1.48667     0.00002     0.00001     0.01343
  Kinetic   247.97872   254.49391   274.06525     0.96708     0.40924     3.34332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.93164     2.60464    21.49026    -0.00000    -0.00000    -0.35411
  in kB    -624.16120   182.01738  1501.78383    -0.00000    -0.00000   -24.74587
  external pressure =      353.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.299E+02 -.102E+02 0.180E+01   0.323E+02 0.107E+02 -.182E+01   -.147E+01 0.111E+00 -.364E+00   -.477E-03 0.736E-04 0.606E-04
   0.299E+02 0.102E+02 -.180E+01   -.323E+02 -.107E+02 0.182E+01   0.147E+01 -.111E+00 0.364E+00   0.477E-03 -.736E-04 -.606E-04
   -.299E+02 0.102E+02 0.180E+01   0.323E+02 -.107E+02 -.182E+01   -.147E+01 -.111E+00 -.364E+00   -.477E-03 -.736E-04 0.606E-04
   0.299E+02 -.102E+02 -.180E+01   -.323E+02 0.107E+02 0.182E+01   0.147E+01 0.111E+00 0.364E+00   0.477E-03 0.736E-04 -.606E-04
 -----------------------------------------------------------------------------------------------
   0.963E-11 -.186E-10 0.493E-11   -.711E-14 0.533E-14 0.600E-14   0.000E+00 0.000E+00 0.000E+00   -.132E-14 0.136E-14 -.193E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.39570      1.75491      0.44727         0.933551      0.614586     -0.385043
      0.86256      0.42446      4.22381        -0.933551     -0.614586      0.385043
      1.65396      0.42446      3.02817         0.933551     -0.614586     -0.385043
     -0.39570      1.75491      1.64291        -0.933551      0.614586      0.385043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.89735100 eV

  energy  without entropy=      -32.89735100  energy(sigma->0) =      -32.89735100
 
 d Force = 0.1730720E+01[-0.730E+00, 0.419E+01]  d Energy = 0.1084506E+01 0.646E+00
 d Force =-0.1591041E+02[-0.232E+02,-0.859E+01]  d Ewald  =-0.1910967E+02 0.320E+01


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


    POTLOK:  cpu time    0.0280: real time    0.0280


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.9752: real time    1.9755


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1510: real time    0.1510
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1974: real time    0.1974

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5339958E-01  (-0.7347406E+01)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3622582 magnetization 

 Broyden mixing:
  rms(total) = 0.14340E+00    rms(broyden)= 0.14335E+00
  rms(prec ) = 0.27260E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -54.35582010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.24673485
  PAW double counting   =      1607.72425709    -1610.45567098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.02203287
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.95075011 eV

  energy without entropy =      -32.95075011  energy(sigma->0) =      -32.95075011


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1802: real time    0.1802
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2269: real time    0.2270

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.6438759E-01  (-0.9380006E-01)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3666114 magnetization 

 Broyden mixing:
  rms(total) = 0.10551E+00    rms(broyden)= 0.10550E+00
  rms(prec ) = 0.16887E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -53.52312017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.17926208
  PAW double counting   =      1589.04383858    -1591.73294711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        14.15011277
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.01513770 eV

  energy without entropy =      -33.01513770  energy(sigma->0) =      -33.01513770


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0259
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1687: real time    0.1687
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2159: real time    0.2159

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.7817880E-02  (-0.1651771E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3670335 magnetization 

 Broyden mixing:
  rms(total) = 0.52177E-01    rms(broyden)= 0.52176E-01
  rms(prec ) = 0.75357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6493
  1.0664  2.2323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -53.28757616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.16158351
  PAW double counting   =      1522.48280686    -1525.16152475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.92967458
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00731982 eV

  energy without entropy =      -33.00731982  energy(sigma->0) =      -33.00731982


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0268: real time    0.0268
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1907: real time    0.1908
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0254
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2467: real time    0.2469

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.7941254E-03  (-0.5383341E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3673152 magnetization 

 Broyden mixing:
  rms(total) = 0.94918E-02    rms(broyden)= 0.94915E-02
  rms(prec ) = 0.13005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5747
  2.2215  0.9814  1.5213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -53.18836342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.15433131
  PAW double counting   =      1466.53663984    -1469.20898154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.83213196
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00652569 eV

  energy without entropy =      -33.00652569  energy(sigma->0) =      -33.00652569


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0260
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1702: real time    0.1702
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2173: real time    0.2175

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8581108E-04  (-0.7213097E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3673824 magnetization 

 Broyden mixing:
  rms(total) = 0.27748E-02    rms(broyden)= 0.27747E-02
  rms(prec ) = 0.37534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6227
  2.5474  1.9936  1.0642  0.8855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -53.22930684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.15704623
  PAW double counting   =      1457.69026625    -1460.36292344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.87059015
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00661151 eV

  energy without entropy =      -33.00661151  energy(sigma->0) =      -33.00661151


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




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1786: real time    0.1786
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2249: real time    0.2249

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3246813E-05  (-0.6692482E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3673818 magnetization 

 Broyden mixing:
  rms(total) = 0.79787E-03    rms(broyden)= 0.79786E-03
  rms(prec ) = 0.10675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  2.6285  1.7650  1.7650  0.9644  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -53.23378292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.15722314
  PAW double counting   =      1453.82607064    -1456.49863479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.87479304
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00661475 eV

  energy without entropy =      -33.00661475  energy(sigma->0) =      -33.00661475


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




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1249: real time    0.1249
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1527: real time    0.1527

 eigenvalue-minimisations  :   284
 total energy-change (2. order) : 0.2736566E-06  (-0.3673031E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3673818 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -693.06125081
  -Hartree energ DENC   =       -53.22900279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.15680057
  PAW double counting   =      1454.06301766    -1456.73553789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.87039182
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00661448 eV

  energy without entropy =      -33.00661448  energy(sigma->0) =      -33.00661448


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6127       2 -45.6127       3 -45.6127       4 -45.6127
 
 
 
 E-fermi :  11.2091     XC(G=0): -13.2454     alpha+bet :-17.4857

 Fermi energy:        11.2091318253

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.4973      2.00000
      2      -5.7196      2.00000
      3      -0.6088      2.00000
      4       2.2711      2.00000
      5       3.8983      2.00000
      6       5.9575      2.00000
      7       7.3956      2.00000
      8       9.6700      2.00000
      9      13.3978      0.00000
     10      14.8771      0.00000
     11      17.3030      0.00000
     12      19.0300      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.5818      2.00000
      2      -3.9772      2.00000
      3      -2.2456      2.00000
      4      -0.0488      2.00000
      5       1.3893      2.00000
      6       2.1837      2.00000
      7       6.0570      2.00000
      8       7.6964      2.00000
      9      14.9596      0.00000
     10      16.3116      0.00000
     11      16.4174      0.00000
     12      19.1926      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.0471      2.00000
      2      -7.4102      2.00000
      3      -0.7131      2.00000
      4       2.3630      2.00000
      5       3.4226      2.00000
      6       4.6173      2.00000
      7       6.1056      2.00000
      8       6.5247      2.00000
      9      13.3975      0.00000
     10      16.6795      0.00000
     11      17.6241      0.00000
     12      18.4960      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7129      2.00000
      2      -7.9516      2.00000
      3       1.1559      2.00000
      4       4.0046      2.00000
      5       5.8808      2.00000
      6       7.0330      2.00000
      7       8.0244      2.00000
      8       8.4178      2.00000
      9      14.5830      0.00000
     10      14.8566      0.00000
     11      16.5515      0.00000
     12      18.0878      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.9923      2.00000
      2      -4.0994      2.00000
      3      -2.1795      2.00000
      4       0.5028      2.00000
      5       2.0548      2.00000
      6       2.8699      2.00000
      7       3.5781      2.00000
      8       6.9902      2.00000
      9      12.7852      0.00000
     10      15.4211      0.00000
     11      17.6680      0.00000
     12      20.3246      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.0363      2.00000
      2      -4.8930      2.00000
      3      -2.1584      2.00000
      4      -0.4225      2.00000
      5       1.5240      2.00000
      6       2.6896      2.00000
      7       3.9702      2.00000
      8       6.2040      2.00000
      9      14.3118      0.00000
     10      16.6484      0.00000
     11      19.7348      0.00000
     12      20.5869      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.4460      2.00000
      2      -6.7426      2.00000
      3      -2.4149      2.00000
      4       2.1422      2.00000
      5       3.3111      2.00000
      6       4.2667      2.00000
      7       6.2810      2.00000
      8       7.0621      2.00000
      9      13.1252      0.00000
     10      15.3854      0.00000
     11      16.4099      0.00000
     12      19.0330      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5077      2.00000
      2      -5.8489      2.00000
      3      -0.3675      2.00000
      4       1.1528      2.00000
      5       3.1430      2.00000
      6       3.9378      2.00000
      7       5.3643      2.00000
      8       7.5164      2.00000
      9      14.2822      0.00000
     10      15.6240      0.00000
     11      16.6054      0.00000
     12      18.9582      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0255      2.00000
      2      -4.4397      2.00000
      3      -0.9921      2.00000
      4       1.1945      2.00000
      5       2.0505      2.00000
      6       4.5532      2.00000
      7       4.7250      2.00000
      8       8.2442      2.00000
      9      13.2197      0.00000
     10      15.3657      0.00000
     11      18.3676      0.00000
     12      19.1250      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.8822      2.00000
      2      -3.2106      2.00000
      3      -2.0269      2.00000
      4      -0.3150      2.00000
      5       0.8336      2.00000
      6       3.9460      2.00000
      7       6.8146      2.00000
      8       8.8272      2.00000
      9      14.0782      0.00000
     10      15.5512      0.00000
     11      17.3977      0.00000
     12      19.3024      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.3839      2.00000
      2      -3.5349      2.00000
      3      -2.5552      2.00000
      4      -1.1019      2.00000
      5       0.9997      2.00000
      6       2.5316      2.00000
      7       3.1196      2.00000
      8       8.3008      2.00000
      9      14.2709      0.00000
     10      18.7877      0.00000
     11      18.9912      0.00000
     12      20.0136      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5428      2.00000
      2      -4.1697      2.00000
      3      -2.7745      2.00000
      4      -1.0563      2.00000
      5       2.7858      2.00000
      6       3.3080      2.00000
      7       4.8447      2.00000
      8       6.9097      2.00000
      9      14.0580      0.00000
     10      15.4641      0.00000
     11      16.2707      0.00000
     12      19.1630      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2504      2.00000
      2      -6.4094      2.00000
      3      -1.0904      2.00000
      4       4.2191      2.00000
      5       5.1613      2.00000
      6       6.9842      2.00000
      7       9.2013      2.00000
      8      10.6880      2.00000
      9      13.1774      0.00000
     10      14.1439      0.00000
     11      17.0267      0.00000
     12      17.7710      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.5809      2.00000
      2      -3.2736      2.00000
      3      -1.8227      2.00000
      4       0.7595      2.00000
      5       1.6753      2.00000
      6       3.1479      2.00000
      7       5.5553      2.00000
      8       9.6309      2.00000
      9      15.4878      0.00000
     10      16.2089      0.00000
     11      18.9315      0.00000
     12      19.7494      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6389      2.00000
      2      -5.4287      2.00000
      3      -3.2103      2.00000
      4       0.6520      2.00000
      5       2.3631      2.00000
      6       3.7843      2.00000
      7       4.6007      2.00000
      8       7.6747      2.00000
      9      13.6689      0.00000
     10      15.9022      0.00000
     11      17.8928      0.00000
     12      20.2202      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.9646      2.00000
      2      -7.2327      2.00000
      3       1.3632      2.00000
      4       2.2790      2.00000
      5       4.6769      2.00000
      6       5.2874      2.00000
      7       7.2770      2.00000
      8       7.9008      2.00000
      9      14.6085      0.00000
     10      15.3250      0.00000
     11      16.5568      0.00000
     12      18.1294      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.447  12.546   0.001   0.000  -0.001  -0.003  -0.001   0.004
 12.546  16.659   0.001   0.000  -0.001  -0.004  -0.001   0.006
  0.001   0.001  -3.674  -0.001   0.001   7.196   0.002  -0.001
  0.000   0.000  -0.001  -3.673   0.000   0.002   7.194  -0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.001  -0.000   7.201
 -0.003  -0.004   7.196   0.002  -0.001 -16.193  -0.005   0.000
 -0.001  -0.001   0.002   7.194  -0.000  -0.005 -16.186   0.000
  0.004   0.006  -0.001  -0.000   7.201   0.000   0.000 -16.204
 total augmentation occupancy for first ion, spin component:           1
  7.090  -3.106  -0.142   0.001  -0.361  -0.019  -0.000  -0.060
 -3.106   1.471   0.077   0.011   0.228   0.009   0.001   0.033
 -0.142   0.077   1.534  -0.035  -0.096   0.124  -0.002  -0.015
  0.001   0.011  -0.035   1.614  -0.065  -0.002   0.120  -0.010
 -0.361   0.228  -0.096  -0.065   1.441  -0.015  -0.010   0.125
 -0.019   0.009   0.124  -0.002  -0.015   0.012  -0.000  -0.002
 -0.000   0.001  -0.002   0.120  -0.010  -0.000   0.012  -0.001
 -0.060   0.033  -0.015  -0.010   0.125  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0176: real time    0.0176
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0714: real time    0.0715
    FORCOR:  cpu time    0.0266: real time    0.0266
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -231.42979  -240.37042  -221.26162     0.00000     0.00000   -38.22990
  Hartree    16.40126    14.98172    21.84450     0.00000     0.00000   -10.14577
  E(xc)     -60.42040   -60.62117   -60.66838    -0.00000    -0.00000    -0.16648
  Local     -20.73084   -11.24693   -34.82814    -0.00000    -0.00000    45.85335
  n-local   -11.29210   -13.47986   -16.08406    -0.07605    -0.01912    -0.02216
  augment    -1.41638    -1.38878    -1.38023     0.00002     0.00001     0.00782
  Kinetic   234.51485   255.76153   276.43692     0.59414     0.09029     3.84247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.04559     0.96391    21.38681    -0.00000    -0.00000     1.13933
  in kB   -1191.18131    67.36024  1494.55432    -0.00000    -0.00000    79.61907
  external pressure =      123.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.278E+02 -.889E+01 -.174E+01   0.291E+02 0.777E+01 0.125E+01   -.169E+01 0.429E+00 -.962E+00   0.452E-03 0.450E-03 0.223E-03
   0.278E+02 0.889E+01 0.174E+01   -.291E+02 -.777E+01 -.125E+01   0.169E+01 -.429E+00 0.962E+00   -.452E-03 -.450E-03 -.223E-03
   -.278E+02 0.889E+01 -.174E+01   0.291E+02 -.777E+01 0.125E+01   -.169E+01 -.429E+00 -.962E+00   0.452E-03 -.450E-03 0.223E-03
   0.278E+02 -.889E+01 0.174E+01   -.291E+02 0.777E+01 -.125E+01   0.169E+01 0.429E+00 0.962E+00   -.452E-03 0.450E-03 -.223E-03
 -----------------------------------------------------------------------------------------------
   0.815E-11 -.180E-10 0.495E-11   0.000E+00 0.444E-14 0.377E-14   0.000E+00 -.555E-16 0.000E+00   -.347E-15 0.485E-14 -.319E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.47057      1.80412      0.47022        -0.376146     -0.688958     -1.452450
      0.78769      0.37525      4.20086         0.376146      0.688958      1.452450
      1.72883      0.37525      3.05112        -0.376146      0.688958     -1.452450
     -0.47057      1.80412      1.61996         0.376146     -0.688958      1.452450
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.00661448 eV

  energy  without entropy=      -33.00661448  energy(sigma->0) =      -33.00661448
 
 d Force =-0.8184188E-02[-0.382E+00, 0.365E+00]  d Energy = 0.1092635E+00-0.117E+00
 d Force = 0.1098599E+02[ 0.104E+02, 0.116E+02]  d Ewald  = 0.1137668E+02-0.391E+00


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


    POTLOK:  cpu time    0.0280: real time    0.0280


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.6699: real time    1.6703


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0026: real time    0.0027
     EDDAV:  cpu time    0.1469: real time    0.1469
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0168: real time    0.0168
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1930: real time    0.1930

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2001733E-01  (-0.1967733E+01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3710633 magnetization 

 Broyden mixing:
  rms(total) = 0.73819E-01    rms(broyden)= 0.73787E-01
  rms(prec ) = 0.12538E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -687.40184797
  -Hartree energ DENC   =       -55.75878237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30722963
  PAW double counting   =      1454.39894990    -1457.07149754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.57034931
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02663208 eV

  energy without entropy =      -33.02663208  energy(sigma->0) =      -33.02663208


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0244: real time    0.0244
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1778: real time    0.1779
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2227: real time    0.2228

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2028106E-01  (-0.2480417E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3747007 magnetization 

 Broyden mixing:
  rms(total) = 0.47731E-01    rms(broyden)= 0.47728E-01
  rms(prec ) = 0.87410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7188
  1.7188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -687.40184797
  -Hartree energ DENC   =       -56.01876381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32650762
  PAW double counting   =      1488.38283941    -1491.06070176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.79608642
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04691314 eV

  energy without entropy =      -33.04691314  energy(sigma->0) =      -33.04691314


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1606: real time    0.1606
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2062: real time    0.2062

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2949805E-02  (-0.9693743E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3739882 magnetization 

 Broyden mixing:
  rms(total) = 0.80640E-02    rms(broyden)= 0.80631E-02
  rms(prec ) = 0.11599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6434
  0.9174  2.3695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -687.40184797
  -Hartree energ DENC   =       -56.54437048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.36630663
  PAW double counting   =      1520.88995922    -1523.59189268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.30891499
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04396333 eV

  energy without entropy =      -33.04396333  energy(sigma->0) =      -33.04396333


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0248: real time    0.0248
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1733: real time    0.1733
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2192: real time    0.2192

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1285845E-03  (-0.8446959E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3738354 magnetization 

 Broyden mixing:
  rms(total) = 0.44390E-02    rms(broyden)= 0.44389E-02
  rms(prec ) = 0.74274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7049
  1.0749  2.4089  1.6311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -687.40184797
  -Hartree energ DENC   =       -56.55035332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.36685814
  PAW double counting   =      1525.95039625    -1528.65310161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.31498963
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04409192 eV

  energy without entropy =      -33.04409192  energy(sigma->0) =      -33.04409192


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1681: real time    0.1681
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0171: real time    0.0173
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2143: real time    0.2145

 eigenvalue-minimisations  :   452
 total energy-change (2. order) : 0.9279505E-05  (-0.4221229E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3738760 magnetization 

 Broyden mixing:
  rms(total) = 0.49925E-03    rms(broyden)= 0.49922E-03
  rms(prec ) = 0.86507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6636
  2.5486  1.9844  1.0607  1.0607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -687.40184797
  -Hartree energ DENC   =       -56.50692847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.36371248
  PAW double counting   =      1529.65686334    -1532.35788519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.27303620
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04408264 eV

  energy without entropy =      -33.04408264  energy(sigma->0) =      -33.04408264


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




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1705: real time    0.1705
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1985: real time    0.1985

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8124738E-06  (-0.3973886E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3738760 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -687.40184797
  -Hartree energ DENC   =       -56.50249407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.36340382
  PAW double counting   =      1529.98411921    -1532.68496609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.26873469
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04408345 eV

  energy without entropy =      -33.04408345  energy(sigma->0) =      -33.04408345


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6560       2 -45.6560       3 -45.6560       4 -45.6560
 
 
 
 E-fermi :  11.1762     XC(G=0): -13.2134     alpha+bet :-17.4857

 Fermi energy:        11.1761745999

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.6272      2.00000
      2      -5.9106      2.00000
      3      -0.9063      2.00000
      4       1.8284      2.00000
      5       3.5919      2.00000
      6       6.1542      2.00000
      7       7.5342      2.00000
      8       9.5522      2.00000
      9      12.5752      0.00000
     10      14.3758      0.00000
     11      17.6288      0.00000
     12      19.6311      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.8029      2.00000
      2      -4.2929      2.00000
      3      -2.4349      2.00000
      4       0.0948      2.00000
      5       1.2761      2.00000
      6       1.9764      2.00000
      7       6.0257      2.00000
      8       7.3315      2.00000
      9      14.3250      0.00000
     10      15.9069      0.00000
     11      16.3871      0.00000
     12      19.8224      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.2363      2.00000
      2      -7.6046      2.00000
      3      -0.6434      2.00000
      4       2.0064      2.00000
      5       2.9500      2.00000
      6       4.7534      2.00000
      7       5.6747      2.00000
      8       6.4991      2.00000
      9      13.4906      0.00000
     10      16.0764      0.00000
     11      17.5041      0.00000
     12      19.0074      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.8396      2.00000
      2      -8.1089      2.00000
      3       0.8243      2.00000
      4       3.6590      2.00000
      5       5.1949      2.00000
      6       6.9625      2.00000
      7       7.7095      2.00000
      8       9.1407      2.00000
      9      13.8640      0.00000
     10      14.2545      0.00000
     11      17.1310      0.00000
     12      18.0395      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.1331      2.00000
      2      -4.4822      2.00000
      3      -2.4167      2.00000
      4       0.0554      2.00000
      5       1.8885      2.00000
      6       3.1885      2.00000
      7       3.6752      2.00000
      8       6.7805      2.00000
      9      12.1111      0.00000
     10      15.2247      0.00000
     11      18.1086      0.00000
     12      20.9269      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.3324      2.00000
      2      -5.1993      2.00000
      3      -2.1567      2.00000
      4      -0.5539      2.00000
      5       1.6306      2.00000
      6       2.5076      2.00000
      7       3.9276      2.00000
      8       5.6887      2.00000
      9      14.1394      0.00000
     10      16.4489      0.00000
     11      19.5925      0.00000
     12      20.6600      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.6763      2.00000
      2      -6.9430      2.00000
      3      -2.3992      2.00000
      4       1.8735      2.00000
      5       3.1320      2.00000
      6       3.9218      2.00000
      7       6.1712      2.00000
      8       6.9817      2.00000
      9      13.1131      0.00000
     10      15.4211      0.00000
     11      15.6390      0.00000
     12      19.6573      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.6597      2.00000
      2      -6.0408      2.00000
      3      -0.8260      2.00000
      4       0.8987      2.00000
      5       2.7095      2.00000
      6       4.1556      2.00000
      7       5.6265      2.00000
      8       7.2530      2.00000
      9      13.6769      0.00000
     10      15.1055      0.00000
     11      17.4827      0.00000
     12      19.1872      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1700      2.00000
      2      -4.6759      2.00000
      3      -1.3689      2.00000
      4       0.8837      2.00000
      5       1.7220      2.00000
      6       4.7488      2.00000
      7       5.0239      2.00000
      8       7.9664      2.00000
      9      12.4796      0.00000
     10      15.0615      0.00000
     11      19.0817      0.00000
     12      19.3636      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0593      2.00000
      2      -3.5650      2.00000
      3      -2.2962      2.00000
      4      -0.2960      2.00000
      5       0.9337      2.00000
      6       3.6489      2.00000
      7       6.9026      2.00000
      8       8.4384      2.00000
      9      13.6983      0.00000
     10      14.8500      0.00000
     11      17.2380      0.00000
     12      20.0795      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7009      2.00000
      2      -3.7490      2.00000
      3      -2.6725      2.00000
      4      -1.2272      2.00000
      5       0.8376      2.00000
      6       2.2672      2.00000
      7       3.4265      2.00000
      8       7.7930      2.00000
      9      14.4148      0.00000
     10      18.2669      0.00000
     11      18.8534      0.00000
     12      20.1719      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.7015      2.00000
      2      -4.4568      2.00000
      3      -3.0677      2.00000
      4      -1.3588      2.00000
      5       2.8293      2.00000
      6       3.1536      2.00000
      7       5.2730      2.00000
      8       6.3291      2.00000
      9      13.5382      0.00000
     10      14.9278      0.00000
     11      17.2101      0.00000
     12      19.4418      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3725      2.00000
      2      -6.5844      2.00000
      3      -1.3625      2.00000
      4       3.7367      2.00000
      5       4.7659      2.00000
      6       7.1821      2.00000
      7       9.2405      2.00000
      8      10.6835      2.00000
      9      12.4968      0.00000
     10      13.6187      0.00000
     11      17.0293      0.00000
     12      18.0393      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.7402      2.00000
      2      -3.5683      2.00000
      3      -2.1460      2.00000
      4       0.6806      2.00000
      5       1.8772      2.00000
      6       2.9230      2.00000
      7       5.4861      2.00000
      8       9.1964      2.00000
      9      15.3027      0.00000
     10      15.5473      0.00000
     11      18.7676      0.00000
     12      19.8730      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.9516      2.00000
      2      -5.6258      2.00000
      3      -3.1886      2.00000
      4       0.4971      2.00000
      5       2.0772      2.00000
      6       3.3457      2.00000
      7       5.0578      2.00000
      8       7.1987      2.00000
      9      13.7454      0.00000
     10      15.7616      0.00000
     11      17.1260      0.00000
     12      20.6134      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0998      2.00000
      2      -7.4006      2.00000
      3       0.9522      2.00000
      4       1.9238      2.00000
      5       4.1672      2.00000
      6       5.4982      2.00000
      7       6.9540      2.00000
      8       8.3555      2.00000
      9      13.6892      0.00000
     10      14.9044      0.00000
     11      17.3043      0.00000
     12      18.3229      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.452  12.552   0.000  -0.000  -0.001  -0.000  -0.000   0.006
 12.552  16.668   0.000  -0.000  -0.002  -0.001  -0.000   0.008
  0.000   0.000  -3.676  -0.001   0.002   7.198   0.002  -0.002
 -0.000  -0.000  -0.001  -3.675   0.001   0.002   7.195  -0.001
 -0.001  -0.002   0.002   0.001  -3.676  -0.002  -0.001   7.201
 -0.000  -0.001   7.198   0.002  -0.002 -16.192  -0.004   0.002
 -0.000  -0.000   0.002   7.195  -0.001  -0.004 -16.183  -0.000
  0.006   0.008  -0.002  -0.001   7.201   0.002  -0.000 -16.199
 total augmentation occupancy for first ion, spin component:           1
  7.412  -3.283  -0.179   0.011  -0.426  -0.024   0.001  -0.069
 -3.283   1.563   0.102   0.002   0.265   0.011  -0.001   0.037
 -0.179   0.102   1.574  -0.041  -0.145   0.131  -0.004  -0.024
  0.011   0.002  -0.041   1.674  -0.084  -0.004   0.130  -0.012
 -0.426   0.265  -0.145  -0.084   1.431  -0.024  -0.013   0.121
 -0.024   0.011   0.131  -0.004  -0.024   0.013  -0.000  -0.003
  0.001  -0.001  -0.004   0.130  -0.013  -0.000   0.013  -0.002
 -0.069   0.037  -0.024  -0.012   0.121  -0.003  -0.002   0.012


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


    CHARGE:  cpu time    0.0171: real time    0.0171
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0218: real time    0.0218
    STRESS:  cpu time    0.0694: real time    0.0694
    FORCOR:  cpu time    0.0263: real time    0.0263
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -252.03637  -227.09022  -208.27589     0.00000     0.00000   -44.52829
  Hartree    13.10363    18.55099    24.84994     0.00000    -0.00000   -11.55178
  E(xc)     -60.73747   -60.81568   -60.88502    -0.00000    -0.00000    -0.17966
  Local       1.21715   -26.39395   -49.17225    -0.00000    -0.00000    52.84745
  n-local   -11.87788   -13.37001   -16.15942    -0.08457    -0.02819     0.19842
  augment    -1.45117    -1.44078    -1.43153     0.00000    -0.00000     0.01038
  Kinetic   241.09831   255.07930   275.33466     0.61538     0.23053     3.63061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.35598     1.84745    21.58832    -0.00000    -0.00000     0.42712
  in kB    -933.34383   129.10380  1508.63650    -0.00000    -0.00000    29.84837
  external pressure =      234.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.302E+02 -.998E+01 -.188E+00   0.322E+02 0.985E+01 -.896E-01   -.134E+01 0.376E+00 -.586E+00   0.924E-03 -.229E-03 -.250E-03
   0.302E+02 0.998E+01 0.188E+00   -.322E+02 -.985E+01 0.896E-01   0.134E+01 -.376E+00 0.586E+00   -.924E-03 0.229E-03 0.250E-03
   -.302E+02 0.998E+01 -.188E+00   0.322E+02 -.985E+01 -.896E-01   -.134E+01 -.376E+00 -.586E+00   0.924E-03 0.229E-03 -.250E-03
   0.302E+02 -.998E+01 0.188E+00   -.322E+02 0.985E+01 0.896E-01   0.134E+01 0.376E+00 0.586E+00   -.924E-03 -.229E-03 0.250E-03
 -----------------------------------------------------------------------------------------------
   0.791E-11 -.184E-10 0.457E-11   0.711E-14 0.533E-14 0.469E-14   0.222E-15 0.555E-16 0.222E-15   -.312E-14 0.219E-14 -.389E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.43232      1.77898      0.45849         0.712030      0.239078     -0.863190
      0.82594      0.40039      4.21258        -0.712030     -0.239078      0.863190
      1.69058      0.40039      3.03939         0.712030     -0.239078     -0.863190
     -0.43232      1.77898      1.63168        -0.712030      0.239078      0.863190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.04408345 eV

  energy  without entropy=      -33.04408345  energy(sigma->0) =      -33.04408345
 
 d Force = 0.5122869E-01[-0.925E-01, 0.195E+00]  d Energy = 0.3746897E-01 0.138E-01
 d Force =-0.5606197E+01[-0.592E+01,-0.529E+01]  d Ewald  =-0.5659403E+01 0.532E-01


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


    POTLOK:  cpu time    0.0272: real time    0.0272


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4378: real time    1.4381


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1498: real time    0.1498
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1964: real time    0.1964

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5024787E-02  (-0.8007546E+00)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3695438 magnetization 

 Broyden mixing:
  rms(total) = 0.44135E-01    rms(broyden)= 0.44113E-01
  rms(prec ) = 0.82594E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -691.08971352
  -Hartree energ DENC   =       -54.81105342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26332167
  PAW double counting   =      1529.60093623    -1532.30187539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.36031003
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04910742 eV

  energy without entropy =      -33.04910742  energy(sigma->0) =      -33.04910742


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1839: real time    0.1841
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0177
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2305: real time    0.2308

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6305500E-02  (-0.8747848E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3693298 magnetization 

 Broyden mixing:
  rms(total) = 0.31408E-01    rms(broyden)= 0.31406E-01
  rms(prec ) = 0.54038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
  1.5765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -691.08971352
  -Hartree energ DENC   =       -54.58361153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.24524172
  PAW double counting   =      1514.85977757    -1517.55158001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.13550588
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.05541293 eV

  energy without entropy =      -33.05541293  energy(sigma->0) =      -33.05541293


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0258
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1680: real time    0.1680
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2150: real time    0.2151

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1000743E-02  (-0.3330216E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3696284 magnetization 

 Broyden mixing:
  rms(total) = 0.59219E-02    rms(broyden)= 0.59213E-02
  rms(prec ) = 0.79390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  1.0611  2.2522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -691.08971352
  -Hartree energ DENC   =       -54.36973213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.22897427
  PAW double counting   =      1488.02745422    -1490.70944431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.92908232
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.05441218 eV

  energy without entropy =      -33.05441218  energy(sigma->0) =      -33.05441218


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1775: real time    0.1775
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2241: real time    0.2241

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4363595E-04  (-0.3386553E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3697042 magnetization 

 Broyden mixing:
  rms(total) = 0.32866E-02    rms(broyden)= 0.32865E-02
  rms(prec ) = 0.44106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8991
  1.0313  2.6159  2.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -691.08971352
  -Hartree energ DENC   =       -54.37833163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.22952827
  PAW double counting   =      1484.43514851    -1487.11705094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.93699653
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.05445582 eV

  energy without entropy =      -33.05445582  energy(sigma->0) =      -33.05445582


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1731: real time    0.1731
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2201: real time    0.2201

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2352384E-05  (-0.7753999E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3696942 magnetization 

 Broyden mixing:
  rms(total) = 0.27207E-03    rms(broyden)= 0.27205E-03
  rms(prec ) = 0.41310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
  2.5722  1.9195  1.0910  0.9299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -691.08971352
  -Hartree energ DENC   =       -54.39591604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.23071909
  PAW double counting   =      1480.25410311    -1482.93643750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.95381974
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.05445817 eV

  energy without entropy =      -33.05445817  energy(sigma->0) =      -33.05445817


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




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1265: real time    0.1265
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1546: real time    0.1546

 eigenvalue-minimisations  :   300
 total energy-change (2. order) : 0.7181939E-07  (-0.4693235E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3696942 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -691.08971352
  -Hartree energ DENC   =       -54.39362134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.23053831
  PAW double counting   =      1480.25443470    -1482.93668257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.95161936
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.05445810 eV

  energy without entropy =      -33.05445810  energy(sigma->0) =      -33.05445810


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6254       2 -45.6254       3 -45.6254       4 -45.6254
 
 
 
 E-fermi :  11.0793     XC(G=0): -13.2335     alpha+bet :-17.4857

 Fermi energy:        11.0792829462

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5431      2.00000
      2      -5.7872      2.00000
      3      -0.7146      2.00000
      4       2.1175      2.00000
      5       3.7956      2.00000
      6       6.0663      2.00000
      7       7.4493      2.00000
      8       9.5725      2.00000
      9      13.1017      0.00000
     10      14.6872      0.00000
     11      17.4468      0.00000
     12      19.2768      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6617      2.00000
      2      -4.0938      2.00000
      3      -2.3054      2.00000
      4       0.0247      2.00000
      5       1.3431      2.00000
      6       2.1120      2.00000
      7       6.0509      2.00000
      8       7.5448      2.00000
      9      14.7462      0.00000
     10      16.1641      0.00000
     11      16.4125      0.00000
     12      19.4178      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1152      2.00000
      2      -7.4794      2.00000
      3      -0.6700      2.00000
      4       2.2315      2.00000
      5       3.2456      2.00000
      6       4.6919      2.00000
      7       5.9856      2.00000
      8       6.4569      2.00000
      9      13.4560      0.00000
     10      16.4637      0.00000
     11      17.5801      0.00000
     12      18.6775      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7576      2.00000
      2      -8.0071      2.00000
      3       1.0371      2.00000
      4       3.9054      2.00000
      5       5.6391      2.00000
      6       7.0357      2.00000
      7       7.8692      2.00000
      8       8.6716      2.00000
      9      14.3720      0.00000
     10      14.5644      0.00000
     11      16.7886      0.00000
     12      18.0770      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0403      2.00000
      2      -4.2432      2.00000
      3      -2.2614      2.00000
      4       0.3398      2.00000
      5       2.0174      2.00000
      6       2.9941      2.00000
      7       3.6204      2.00000
      8       6.8773      2.00000
      9      12.5448      0.00000
     10      15.3921      0.00000
     11      17.8405      0.00000
     12      20.5434      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1450      2.00000
      2      -5.0068      2.00000
      3      -2.1366      2.00000
      4      -0.4718      2.00000
      5       1.5863      2.00000
      6       2.6176      2.00000
      7       3.9462      2.00000
      8       6.0060      2.00000
      9      14.2624      0.00000
     10      16.6034      0.00000
     11      19.6879      0.00000
     12      20.5813      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5303      2.00000
      2      -6.8137      2.00000
      3      -2.3956      2.00000
      4       2.0516      2.00000
      5       3.2445      2.00000
      6       4.1506      2.00000
      7       6.2963      2.00000
      8       6.9586      2.00000
      9      13.1520      0.00000
     10      15.4038      0.00000
     11      16.1297      0.00000
     12      19.2441      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5613      2.00000
      2      -5.9165      2.00000
      3      -0.5380      2.00000
      4       1.0723      2.00000
      5       3.0072      2.00000
      6       3.9880      2.00000
      7       5.5137      2.00000
      8       7.3700      2.00000
      9      14.0947      0.00000
     10      15.4431      0.00000
     11      16.8942      0.00000
     12      19.0456      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0762      2.00000
      2      -4.5243      2.00000
      3      -1.1288      2.00000
      4       1.0861      2.00000
      5       1.9420      2.00000
      6       4.6311      2.00000
      7       4.8525      2.00000
      8       8.1046      2.00000
      9      12.9524      0.00000
     10      15.2840      0.00000
     11      18.6332      0.00000
     12      19.2351      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9456      2.00000
      2      -3.3445      2.00000
      3      -2.1188      2.00000
      4      -0.2778      2.00000
      5       0.8604      2.00000
      6       3.8463      2.00000
      7       6.8372      2.00000
      8       8.6813      2.00000
      9      13.9657      0.00000
     10      15.2730      0.00000
     11      17.3450      0.00000
     12      19.5886      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5030      2.00000
      2      -3.6050      2.00000
      3      -2.5792      2.00000
      4      -1.1495      2.00000
      5       0.9272      2.00000
      6       2.4762      2.00000
      7       3.1988      2.00000
      8       8.1181      2.00000
      9      14.3541      0.00000
     10      18.6958      0.00000
     11      18.8523      0.00000
     12      20.0494      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5982      2.00000
      2      -4.2708      2.00000
      3      -2.8830      2.00000
      4      -1.1623      2.00000
      5       2.9169      2.00000
      6       3.1386      2.00000
      7       5.0239      2.00000
      8       6.6717      2.00000
      9      13.9000      0.00000
     10      15.2726      0.00000
     11      16.5997      0.00000
     12      19.2714      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.2934      2.00000
      2      -6.4712      2.00000
      3      -1.1872      2.00000
      4       4.0697      2.00000
      5       5.0133      2.00000
      6       7.1024      2.00000
      7       9.2094      2.00000
      8      10.6488      2.00000
      9      12.9154      0.00000
     10      13.9267      0.00000
     11      17.0389      0.00000
     12      17.8927      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6377      2.00000
      2      -3.3817      2.00000
      3      -1.9386      2.00000
      4       0.7601      2.00000
      5       1.7567      2.00000
      6       3.0604      2.00000
      7       5.5183      2.00000
      8       9.4755      2.00000
      9      15.4299      0.00000
     10      15.9657      0.00000
     11      18.8918      0.00000
     12      19.7633      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7570      2.00000
      2      -5.4961      2.00000
      3      -3.1873      2.00000
      4       0.6003      2.00000
      5       2.2519      2.00000
      6       3.6296      2.00000
      7       4.7648      2.00000
      8       7.5011      2.00000
      9      13.7336      0.00000
     10      15.8568      0.00000
     11      17.5910      0.00000
     12      20.3600      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0123      2.00000
      2      -7.2919      2.00000
      3       1.2148      2.00000
      4       2.1589      2.00000
      5       4.5266      2.00000
      6       5.3373      2.00000
      7       7.2389      2.00000
      8       7.9740      2.00000
      9      14.2826      0.00000
     10      15.1872      0.00000
     11      16.8096      0.00000
     12      18.1835      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001   0.000  -0.001  -0.002  -0.001   0.005
 12.548  16.662   0.001   0.000  -0.002  -0.003  -0.001   0.007
  0.001   0.001  -3.674  -0.001   0.001   7.197   0.002  -0.001
  0.000   0.000  -0.001  -3.673   0.001   0.002   7.194  -0.000
 -0.001  -0.002   0.001   0.001  -3.676  -0.001  -0.000   7.201
 -0.002  -0.003   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.001  -0.001   0.002   7.194  -0.000  -0.004 -16.184  -0.000
  0.005   0.007  -0.001  -0.000   7.201   0.001  -0.000 -16.202
 total augmentation occupancy for first ion, spin component:           1
  7.201  -3.168  -0.158   0.004  -0.390  -0.021   0.000  -0.064
 -3.168   1.503   0.088   0.008   0.244   0.010   0.000   0.035
 -0.158   0.088   1.548  -0.036  -0.114   0.127  -0.003  -0.018
  0.004   0.008  -0.036   1.636  -0.071  -0.003   0.124  -0.011
 -0.390   0.244  -0.114  -0.071   1.437  -0.018  -0.011   0.123
 -0.021   0.010   0.127  -0.003  -0.018   0.012  -0.000  -0.002
  0.000   0.000  -0.003   0.124  -0.011  -0.000   0.012  -0.001
 -0.064   0.035  -0.018  -0.011   0.123  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0172: real time    0.0172
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0221: real time    0.0221
    STRESS:  cpu time    0.0717: real time    0.0717
    FORCOR:  cpu time    0.0272: real time    0.0272
    FORHAR:  cpu time    0.0056: real time    0.0056
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -239.04082  -235.48422  -216.56527     0.00000     0.00000   -40.49306
  Hartree    15.19784    16.28079    22.91438    -0.00000    -0.00000   -10.66499
  E(xc)     -60.53375   -60.69069   -60.74613    -0.00000    -0.00000    -0.17184
  Local     -12.68667   -16.80430   -39.98766    -0.00000    -0.00000    48.39409
  n-local   -11.50981   -13.44120   -16.11041    -0.07756    -0.02122     0.05761
  augment    -1.42826    -1.40707    -1.39824     0.00001     0.00001     0.00861
  Kinetic   236.85060   255.49343   276.01906     0.58886     0.12384     3.79380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.82307     1.27456    21.45354    -0.00000    -0.00000     0.92423
  in kB   -1105.74894    89.06892  1499.21796    -0.00000    -0.00000    64.58730
  external pressure =      160.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.290E+02 -.941E+01 -.123E+01   0.306E+02 0.867E+01 0.817E+00   -.151E+01 0.432E+00 -.815E+00   0.153E-03 0.470E-03 0.216E-03
   0.290E+02 0.941E+01 0.123E+01   -.306E+02 -.867E+01 -.817E+00   0.151E+01 -.432E+00 0.815E+00   -.153E-03 -.470E-03 -.216E-03
   -.290E+02 0.941E+01 -.123E+01   0.306E+02 -.867E+01 0.817E+00   -.151E+01 -.432E+00 -.815E+00   0.153E-03 -.470E-03 0.216E-03
   0.290E+02 -.941E+01 0.123E+01   -.306E+02 0.867E+01 -.817E+00   0.151E+01 0.432E+00 0.815E+00   -.153E-03 0.470E-03 -.216E-03
 -----------------------------------------------------------------------------------------------
   0.844E-11 -.176E-10 0.697E-11   -.355E-14 0.533E-14 -.355E-14   0.222E-15 0.555E-16 0.111E-15   -.415E-14 0.105E-14 -.551E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45673      1.79503      0.46598         0.106814     -0.308228     -1.231535
      0.80153      0.38434      4.20510        -0.106814      0.308228      1.231535
      1.71499      0.38434      3.04688         0.106814      0.308228     -1.231535
     -0.45673      1.79503      1.62420        -0.106814     -0.308228      1.231535
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.05445810 eV

  energy  without entropy=      -33.05445810  energy(sigma->0) =      -33.05445810
 
 d Force = 0.6415585E-02[-0.462E-01, 0.591E-01]  d Energy = 0.1037465E-01-0.396E-02
 d Force = 0.3674105E+01[ 0.357E+01, 0.378E+01]  d Ewald  = 0.3687866E+01-0.138E-01


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


    POTLOK:  cpu time    0.0281: real time    0.0281


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




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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    1.4295: real time    1.4298


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1532: real time    0.1534
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2001: real time    0.2003

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.7389882E-02  (-0.1553650E+00)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3710962 magnetization 

 Broyden mixing:
  rms(total) = 0.19870E-01    rms(broyden)= 0.19860E-01
  rms(prec ) = 0.35309E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.49659514
  -Hartree energ DENC   =       -55.11639486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27342333
  PAW double counting   =      1480.47107991    -1483.15331468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.03098643
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06184805 eV

  energy without entropy =      -33.06184805  energy(sigma->0) =      -33.06184805


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1825: real time    0.1825
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2290: real time    0.2290

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1382397E-02  (-0.1771990E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3717205 magnetization 

 Broyden mixing:
  rms(total) = 0.13485E-01    rms(broyden)= 0.13485E-01
  rms(prec ) = 0.24054E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0458
  2.0458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.49659514
  -Hartree energ DENC   =       -55.20086488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27993757
  PAW double counting   =      1488.69491591    -1491.37967824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.11008736
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06323045 eV

  energy without entropy =      -33.06323045  energy(sigma->0) =      -33.06323045


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1623: real time    0.1623
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2090: real time    0.2090

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1896653E-03  (-0.9013946E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3715249 magnetization 

 Broyden mixing:
  rms(total) = 0.19982E-02    rms(broyden)= 0.19978E-02
  rms(prec ) = 0.41157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6532
  0.9555  2.3509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.49659514
  -Hartree energ DENC   =       -55.34414521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.29083735
  PAW double counting   =      1500.45766492    -1503.14899835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.24922868
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06304078 eV

  energy without entropy =      -33.06304078  energy(sigma->0) =      -33.06304078


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1751: real time    0.1751
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2212: real time    0.2212

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.3942864E-05  (-0.8439169E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3715131 magnetization 

 Broyden mixing:
  rms(total) = 0.13588E-02    rms(broyden)= 0.13588E-02
  rms(prec ) = 0.20045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8180
  2.6671  1.1238  1.6630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.49659514
  -Hartree energ DENC   =       -55.32347569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28929682
  PAW double counting   =      1500.28025531    -1502.97081295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.22932785
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06303684 eV

  energy without entropy =      -33.06303684  energy(sigma->0) =      -33.06303684


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1671: real time    0.1671
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2137: real time    0.2137

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1023821E-05  (-0.2983535E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3715196 magnetization 

 Broyden mixing:
  rms(total) = 0.18693E-03    rms(broyden)= 0.18692E-03
  rms(prec ) = 0.29442E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5914
  2.5098  1.8324  1.0958  0.9274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.49659514
  -Hartree energ DENC   =       -55.31509746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28871727
  PAW double counting   =      1501.87197665    -1504.56225552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.22124936
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06303786 eV

  energy without entropy =      -33.06303786  energy(sigma->0) =      -33.06303786


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




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1203: real time    0.1203
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1485: real time    0.1485

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.8703330E-07  (-0.2034197E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3715196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.49659514
  -Hartree energ DENC   =       -55.31379363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28862164
  PAW double counting   =      1501.72124099    -1504.41145995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.21998136
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06303778 eV

  energy without entropy =      -33.06303778  energy(sigma->0) =      -33.06303778


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6378       2 -45.6378       3 -45.6378       4 -45.6378
 
 
 
 E-fermi :  11.1574     XC(G=0): -13.2245     alpha+bet :-17.4857

 Fermi energy:        11.1573513410

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5797      2.00000
      2      -5.8411      2.00000
      3      -0.7985      2.00000
      4       1.9924      2.00000
      5       3.7096      2.00000
      6       6.1206      2.00000
      7       7.4918      2.00000
      8       9.5382      2.00000
      9      12.8696      0.00000
     10      14.5445      0.00000
     11      17.5379      0.00000
     12      19.4441      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7240      2.00000
      2      -4.1826      2.00000
      3      -2.3592      2.00000
      4       0.0654      2.00000
      5       1.3105      2.00000
      6       2.0540      2.00000
      7       6.0439      2.00000
      8       7.4406      2.00000
      9      14.5670      0.00000
     10      16.0482      0.00000
     11      16.4046      0.00000
     12      19.5952      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1686      2.00000
      2      -7.5342      2.00000
      3      -0.6507      2.00000
      4       2.1314      2.00000
      5       3.1129      2.00000
      6       4.7284      2.00000
      7       5.8598      2.00000
      8       6.4560      2.00000
      9      13.4814      0.00000
     10      16.2922      0.00000
     11      17.5464      0.00000
     12      18.8211      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7933      2.00000
      2      -8.0514      2.00000
      3       0.9437      2.00000
      4       3.8060      2.00000
      5       5.4450      2.00000
      6       7.0235      2.00000
      7       7.7751      2.00000
      8       8.8773      2.00000
      9      14.1614      0.00000
     10      14.4002      0.00000
     11      16.9529      0.00000
     12      18.0585      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0801      2.00000
      2      -4.3506      2.00000
      3      -2.3285      2.00000
      4       0.2140      2.00000
      5       1.9677      2.00000
      6       3.0893      2.00000
      7       3.6451      2.00000
      8       6.8184      2.00000
      9      12.3549      0.00000
     10      15.3346      0.00000
     11      17.9631      0.00000
     12      20.7123      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.2283      2.00000
      2      -5.0930      2.00000
      3      -2.1370      2.00000
      4      -0.5083      2.00000
      5       1.6162      2.00000
      6       2.5660      2.00000
      7       3.9352      2.00000
      8       5.8607      2.00000
      9      14.2132      0.00000
     10      16.5457      0.00000
     11      19.6476      0.00000
     12      20.6029      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5951      2.00000
      2      -6.8701      2.00000
      3      -2.3916      2.00000
      4       1.9757      2.00000
      5       3.1938      2.00000
      6       4.0531      2.00000
      7       6.2688      2.00000
      8       6.9338      2.00000
      9      13.1485      0.00000
     10      15.4145      0.00000
     11      15.9088      0.00000
     12      19.4217      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.6041      2.00000
      2      -5.9706      2.00000
      3      -0.6668      2.00000
      4       0.9999      2.00000
      5       2.8812      2.00000
      6       4.0543      2.00000
      7       5.5906      2.00000
      8       7.2925      2.00000
      9      13.9208      0.00000
     10      15.2944      0.00000
     11      17.1456      0.00000
     12      19.1094      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1170      2.00000
      2      -4.5909      2.00000
      3      -1.2348      2.00000
      4       0.9986      2.00000
      5       1.8486      2.00000
      6       4.6872      2.00000
      7       4.9377      2.00000
      8       8.0257      2.00000
      9      12.7438      0.00000
     10      15.1958      0.00000
     11      18.8330      0.00000
     12      19.3007      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9955      2.00000
      2      -3.4440      2.00000
      3      -2.1950      2.00000
      4      -0.2737      2.00000
      5       0.8891      2.00000
      6       3.7629      2.00000
      7       6.8629      2.00000
      8       8.5712      2.00000
      9      13.8600      0.00000
     10      15.0739      0.00000
     11      17.2995      0.00000
     12      19.8066      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5921      2.00000
      2      -3.6658      2.00000
      3      -2.6137      2.00000
      4      -1.1832      2.00000
      5       0.8817      2.00000
      6       2.3939      2.00000
      7       3.2929      2.00000
      8       7.9753      2.00000
      9      14.3942      0.00000
     10      18.5076      0.00000
     11      18.8514      0.00000
     12      20.0984      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6430      2.00000
      2      -4.3518      2.00000
      3      -2.9653      2.00000
      4      -1.2475      2.00000
      5       2.9744      2.00000
      6       3.0499      2.00000
      7       5.1486      2.00000
      8       6.5042      2.00000
      9      13.7510      0.00000
     10      15.1209      0.00000
     11      16.8663      0.00000
     12      19.3485      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3278      2.00000
      2      -6.5205      2.00000
      3      -1.2638      2.00000
      4       3.9311      2.00000
      5       4.9044      2.00000
      6       7.1572      2.00000
      7       9.2228      2.00000
      8      10.6515      2.00000
      9      12.7187      0.00000
     10      13.7778      0.00000
     11      17.0383      0.00000
     12      17.9664      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6826      2.00000
      2      -3.4648      2.00000
      3      -2.0297      2.00000
      4       0.7366      2.00000
      5       1.8139      2.00000
      6       2.9977      2.00000
      7       5.4990      2.00000
      8       9.3534      2.00000
      9      15.3766      0.00000
     10      15.7788      0.00000
     11      18.8423      0.00000
     12      19.8018      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.8448      2.00000
      2      -5.5518      2.00000
      3      -3.1819      2.00000
      4       0.5571      2.00000
      5       2.1711      2.00000
      6       3.5056      2.00000
      7       4.8946      2.00000
      8       7.3669      2.00000
      9      13.7554      0.00000
     10      15.8160      0.00000
     11      17.3748      0.00000
     12      20.4700      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0504      2.00000
      2      -7.3392      2.00000
      3       1.0990      2.00000
      4       2.0581      2.00000
      5       4.3764      2.00000
      6       5.4044      2.00000
      7       7.1289      2.00000
      8       8.1213      2.00000
      9      14.0231      0.00000
     10      15.0613      0.00000
     11      17.0305      0.00000
     12      18.2348      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.450  12.549   0.001   0.000  -0.001  -0.001  -0.000   0.006
 12.549  16.664   0.001   0.000  -0.002  -0.002  -0.001   0.007
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
  0.000   0.000  -0.001  -3.674   0.001   0.002   7.194  -0.001
 -0.001  -0.002   0.001   0.001  -3.676  -0.002  -0.001   7.201
 -0.001  -0.002   7.197   0.002  -0.002 -16.192  -0.004   0.001
 -0.000  -0.001   0.002   7.194  -0.001  -0.004 -16.184  -0.000
  0.006   0.007  -0.002  -0.001   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.291  -3.217  -0.169   0.007  -0.408  -0.023   0.001  -0.067
 -3.217   1.529   0.095   0.006   0.255   0.010  -0.000   0.036
 -0.169   0.095   1.559  -0.038  -0.128   0.129  -0.003  -0.021
  0.007   0.006  -0.038   1.653  -0.077  -0.003   0.127  -0.012
 -0.408   0.255  -0.128  -0.077   1.434  -0.021  -0.012   0.122
 -0.023   0.010   0.129  -0.003  -0.021   0.012  -0.000  -0.003
  0.001  -0.000  -0.003   0.127  -0.012  -0.000   0.012  -0.001
 -0.067   0.036  -0.021  -0.012   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0175: real time    0.0175
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0696: real time    0.0696
    FORCOR:  cpu time    0.0261: real time    0.0261
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -244.81989  -231.75722  -212.92010     0.00000     0.00000   -42.26351
  Hartree    14.27373    17.28220    23.75802    -0.00000    -0.00000   -11.05961
  E(xc)     -60.62285   -60.74539   -60.80707    -0.00000    -0.00000    -0.17556
  Local      -6.53116   -21.05400   -44.01381    -0.00000    -0.00000    50.35835
  n-local   -11.67404   -13.41020   -16.13218    -0.07986    -0.02387     0.11895
  augment    -1.43806    -1.42169    -1.41265     0.00002     0.00001     0.00935
  Kinetic   238.69446   255.30435   275.71628     0.59179     0.16246     3.73561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.78999     1.52587    21.51631    -0.00000    -0.00000     0.72359
  in kB   -1033.55533   106.63065  1503.60466    -0.00000    -0.00000    50.56591
  external pressure =      192.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.297E+02 -.971E+01 -.799E+00   0.315E+02 0.925E+01 0.442E+00   -.141E+01 0.419E+00 -.708E+00   0.121E-04 -.179E-03 -.969E-04
   0.297E+02 0.971E+01 0.799E+00   -.315E+02 -.925E+01 -.442E+00   0.141E+01 -.419E+00 0.708E+00   -.121E-04 0.179E-03 0.969E-04
   -.297E+02 0.971E+01 -.799E+00   0.315E+02 -.925E+01 0.442E+00   -.141E+01 -.419E+00 -.708E+00   0.121E-04 0.179E-03 -.970E-04
   0.297E+02 -.971E+01 0.799E+00   -.315E+02 0.925E+01 -.442E+00   0.141E+01 0.419E+00 0.708E+00   -.121E-04 -.179E-03 0.970E-04
 -----------------------------------------------------------------------------------------------
   0.769E-11 -.174E-10 0.546E-11   -.355E-14 0.355E-14 0.611E-14   0.222E-15 0.555E-16 0.222E-15   0.138E-14 0.238E-14 -.148E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44601      1.78798      0.46269         0.415812     -0.045146     -1.065088
      0.81225      0.39139      4.20839        -0.415812      0.045146      1.065088
      1.70427      0.39139      3.04359         0.415812      0.045146     -1.065088
     -0.44601      1.78798      1.62749        -0.415812     -0.045146      1.065088
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.06303778 eV

  energy  without entropy=      -33.06303778  energy(sigma->0) =      -33.06303778
 
 d Force = 0.8866730E-02[-0.256E-02, 0.203E-01]  d Energy = 0.8579679E-02 0.287E-03
 d Force =-0.1591947E+01[-0.162E+01,-0.157E+01]  d Ewald  =-0.1593118E+01 0.117E-02


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


    POTLOK:  cpu time    0.0271: real time    0.0271


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    1.4057: real time    1.4060


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0245
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1550: real time    0.1550
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2013: real time    0.2013

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1409151E-03  (-0.1942516E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3713467 magnetization 

 Broyden mixing:
  rms(total) = 0.22019E-02    rms(broyden)= 0.22008E-02
  rms(prec ) = 0.39890E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.67740016
  -Hartree energ DENC   =       -55.23178373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28376503
  PAW double counting   =      1501.65367935    -1504.34390309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.32349685
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06317878 eV

  energy without entropy =      -33.06317878  energy(sigma->0) =      -33.06317878


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0259
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1864: real time    0.1864
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2334: real time    0.2334

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1522919E-04  (-0.2130046E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3712966 magnetization 

 Broyden mixing:
  rms(total) = 0.15188E-02    rms(broyden)= 0.15187E-02
  rms(prec ) = 0.26729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0191
  2.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.67740016
  -Hartree energ DENC   =       -55.22168088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28297725
  PAW double counting   =      1500.77668355    -1503.46656487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.31382413
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06319401 eV

  energy without entropy =      -33.06319401  energy(sigma->0) =      -33.06319401


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1658: real time    0.1658
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2124: real time    0.2124

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.3245589E-05  (-0.1058700E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3713166 magnetization 

 Broyden mixing:
  rms(total) = 0.21856E-03    rms(broyden)= 0.21852E-03
  rms(prec ) = 0.42592E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6575
  1.0005  2.3145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.67740016
  -Hartree energ DENC   =       -55.20718173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28187498
  PAW double counting   =      1499.38053518    -1502.06974618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.29976019
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06319076 eV

  energy without entropy =      -33.06319076  energy(sigma->0) =      -33.06319076


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0262: real time    0.0262
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1318: real time    0.1318
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1608: real time    0.1608

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.4052936E-08  (-0.9722394E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3713166 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -689.67740016
  -Hartree energ DENC   =       -55.20928058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28203010
  PAW double counting   =      1499.39153200    -1502.08081849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.30177940
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06319077 eV

  energy without entropy =      -33.06319077  energy(sigma->0) =      -33.06319077


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6364       2 -45.6364       3 -45.6364       4 -45.6364
 
 
 
 E-fermi :  11.1452     XC(G=0): -13.2255     alpha+bet :-17.4857

 Fermi energy:        11.1452066375

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5756      2.00000
      2      -5.8351      2.00000
      3      -0.7891      2.00000
      4       2.0065      2.00000
      5       3.7194      2.00000
      6       6.1157      2.00000
      7       7.4872      2.00000
      8       9.5400      2.00000
      9      12.8956      0.00000
     10      14.5600      0.00000
     11      17.5285      0.00000
     12      19.4263      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7171      2.00000
      2      -4.1729      2.00000
      3      -2.3529      2.00000
      4       0.0615      2.00000
      5       1.3139      2.00000
      6       2.0606      2.00000
      7       6.0449      2.00000
      8       7.4515      2.00000
      9      14.5876      0.00000
     10      16.0610      0.00000
     11      16.4057      0.00000
     12      19.5753      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1626      2.00000
      2      -7.5281      2.00000
      3      -0.6523      2.00000
      4       2.1425      2.00000
      5       3.1275      2.00000
      6       4.7251      2.00000
      7       5.8749      2.00000
      8       6.4543      2.00000
      9      13.4793      0.00000
     10      16.3113      0.00000
     11      17.5501      0.00000
     12      18.8049      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7893      2.00000
      2      -8.0465      2.00000
      3       0.9541      2.00000
      4       3.8179      2.00000
      5       5.4668      2.00000
      6       7.0261      2.00000
      7       7.7839      2.00000
      8       8.8541      2.00000
      9      14.1867      0.00000
     10      14.4158      0.00000
     11      16.9355      0.00000
     12      18.0605      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0756      2.00000
      2      -4.3389      2.00000
      3      -2.3210      2.00000
      4       0.2279      2.00000
      5       1.9739      2.00000
      6       3.0791      2.00000
      7       3.6425      2.00000
      8       6.8236      2.00000
      9      12.3762      0.00000
     10      15.3424      0.00000
     11      17.9498      0.00000
     12      20.6934      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.2191      2.00000
      2      -5.0835      2.00000
      3      -2.1362      2.00000
      4      -0.5043      2.00000
      5       1.6136      2.00000
      6       2.5715      2.00000
      7       3.9361      2.00000
      8       5.8765      2.00000
      9      14.2191      0.00000
     10      16.5530      0.00000
     11      19.6522      0.00000
     12      20.5994      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5880      2.00000
      2      -6.8638      2.00000
      3      -2.3916      2.00000
      4       1.9844      2.00000
      5       3.1994      2.00000
      6       4.0642      2.00000
      7       6.2741      2.00000
      8       6.9337      2.00000
      9      13.1500      0.00000
     10      15.4135      0.00000
     11      15.9333      0.00000
     12      19.4014      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5994      2.00000
      2      -5.9646      2.00000
      3      -0.6526      2.00000
      4       1.0083      2.00000
      5       2.8958      2.00000
      6       4.0461      2.00000
      7       5.5839      2.00000
      8       7.2992      2.00000
      9      13.9412      0.00000
     10      15.3110      0.00000
     11      17.1166      0.00000
     12      19.1024      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1124      2.00000
      2      -4.5835      2.00000
      3      -1.2230      2.00000
      4       1.0084      2.00000
      5       1.8593      2.00000
      6       4.6811      2.00000
      7       4.9289      2.00000
      8       8.0331      2.00000
      9      12.7671      0.00000
     10      15.2066      0.00000
     11      18.8109      0.00000
     12      19.2941      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9899      2.00000
      2      -3.4331      2.00000
      3      -2.1864      2.00000
      4      -0.2732      2.00000
      5       0.8856      2.00000
      6       3.7725      2.00000
      7       6.8597      2.00000
      8       8.5833      2.00000
      9      13.8727      0.00000
     10      15.0952      0.00000
     11      17.3047      0.00000
     12      19.7823      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5823      2.00000
      2      -3.6589      2.00000
      3      -2.6093      2.00000
      4      -1.1795      2.00000
      5       0.8863      2.00000
      6       2.4041      2.00000
      7       3.2816      2.00000
      8       7.9912      2.00000
      9      14.3907      0.00000
     10      18.5292      0.00000
     11      18.8510      0.00000
     12      20.0924      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6380      2.00000
      2      -4.3428      2.00000
      3      -2.9563      2.00000
      4      -1.2380      2.00000
      5       2.9783      2.00000
      6       3.0495      2.00000
      7       5.1356      2.00000
      8       6.5219      2.00000
      9      13.7686      0.00000
     10      15.1378      0.00000
     11      16.8362      0.00000
     12      19.3400      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3240      2.00000
      2      -6.5150      2.00000
      3      -1.2553      2.00000
      4       3.9473      2.00000
      5       4.9164      2.00000
      6       7.1526      2.00000
      7       9.2211      2.00000
      8      10.6499      2.00000
      9      12.7400      0.00000
     10      13.7935      0.00000
     11      17.0387      0.00000
     12      17.9589      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6776      2.00000
      2      -3.4556      2.00000
      3      -2.0195      2.00000
      4       0.7401      2.00000
      5       1.8077      2.00000
      6       3.0045      2.00000
      7       5.5007      2.00000
      8       9.3670      2.00000
      9      15.3828      0.00000
     10      15.7995      0.00000
     11      18.8484      0.00000
     12      19.7965      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.8352      2.00000
      2      -5.5455      2.00000
      3      -3.1821      2.00000
      4       0.5620      2.00000
      5       2.1798      2.00000
      6       3.5195      2.00000
      7       4.8800      2.00000
      8       7.3818      2.00000
      9      13.7542      0.00000
     10      15.8206      0.00000
     11      17.3981      0.00000
     12      20.4575      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0462      2.00000
      2      -7.3339      2.00000
      3       1.1119      2.00000
      4       2.0696      2.00000
      5       4.3940      2.00000
      6       5.3963      2.00000
      7       7.1430      2.00000
      8       8.1025      2.00000
      9      14.0523      0.00000
     10      15.0755      0.00000
     11      17.0056      0.00000
     12      18.2284      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.450  12.549   0.001   0.000  -0.001  -0.001  -0.000   0.005
 12.549  16.664   0.001   0.000  -0.002  -0.002  -0.001   0.007
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.001
  0.000   0.000  -0.001  -3.674   0.001   0.002   7.194  -0.001
 -0.001  -0.002   0.001   0.001  -3.676  -0.001  -0.001   7.201
 -0.001  -0.002   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.000  -0.001   0.002   7.194  -0.001  -0.004 -16.184  -0.000
  0.005   0.007  -0.001  -0.001   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.281  -3.211  -0.168   0.006  -0.407  -0.023   0.001  -0.066
 -3.211   1.526   0.094   0.006   0.254   0.010  -0.000   0.036
 -0.168   0.094   1.558  -0.038  -0.127   0.129  -0.003  -0.020
  0.006   0.006  -0.038   1.651  -0.076  -0.003   0.127  -0.012
 -0.407   0.254  -0.127  -0.076   1.434  -0.020  -0.012   0.122
 -0.023   0.010   0.129  -0.003  -0.020   0.012  -0.000  -0.003
  0.001  -0.000  -0.003   0.127  -0.012  -0.000   0.012  -0.001
 -0.066   0.036  -0.020  -0.012   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0183: real time    0.0184
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0232: real time    0.0232
    STRESS:  cpu time    0.0738: real time    0.0738
    FORCOR:  cpu time    0.0266: real time    0.0266
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -244.17799  -232.17175  -213.32827     0.00000     0.00000   -42.06484
  Hartree    14.37682    17.17050    23.66319    -0.00000    -0.00000   -11.01587
  E(xc)     -60.61272   -60.73917   -60.80016    -0.00000    -0.00000    -0.17514
  Local      -7.21666   -20.58089   -43.56217    -0.00000    -0.00000    50.13899
  n-local   -11.65606   -13.41387   -16.12985    -0.07955    -0.02353     0.11207
  augment    -1.43694    -1.42003    -1.41102     0.00002     0.00001     0.00927
  Kinetic   238.48706   255.32517   275.74982     0.59098     0.15751     3.74322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.90868     1.49777    21.50936    -0.00000    -0.00000     0.74770
  in kB   -1041.84949   104.66746  1503.11878    -0.00000    -0.00000    52.25078
  external pressure =      188.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.296E+02 -.968E+01 -.850E+00   0.314E+02 0.919E+01 0.485E+00   -.142E+01 0.422E+00 -.719E+00   0.477E-03 0.145E-03 -.413E-04
   0.296E+02 0.968E+01 0.850E+00   -.314E+02 -.919E+01 -.485E+00   0.142E+01 -.422E+00 0.719E+00   -.477E-03 -.145E-03 0.413E-04
   -.296E+02 0.968E+01 -.850E+00   0.314E+02 -.919E+01 0.485E+00   -.142E+01 -.422E+00 -.719E+00   0.477E-03 -.145E-03 -.413E-04
   0.296E+02 -.968E+01 0.850E+00   -.314E+02 0.919E+01 -.485E+00   0.142E+01 0.422E+00 0.719E+00   -.477E-03 0.145E-03 0.413E-04
 -----------------------------------------------------------------------------------------------
   0.738E-11 -.172E-10 0.513E-11   0.355E-14 0.533E-14 0.555E-16   -.444E-15 0.000E+00 -.222E-15   -.127E-14 0.138E-14 -.168E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44721      1.78877      0.46306         0.384210     -0.073040     -1.083385
      0.81105      0.39060      4.20802        -0.384210      0.073040      1.083385
      1.70547      0.39060      3.04396         0.384210      0.073040     -1.083385
     -0.44721      1.78877      1.62712        -0.384210     -0.073040      1.083385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.06319077 eV

  energy  without entropy=      -33.06319077  energy(sigma->0) =      -33.06319077
 
 d Force = 0.1533463E-03[ 0.199E-04, 0.287E-03]  d Energy = 0.1529898E-03 0.356E-06
 d Force = 0.1808034E+00[ 0.181E+00, 0.181E+00]  d Ewald  = 0.1808050E+00-0.164E-05


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


    POTLOK:  cpu time    0.0285: real time    0.0285


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0035: real time    0.0035
     LOOP+:  cpu time    1.0011: real time    1.0012


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0258
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1588: real time    0.1588
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2066: real time    0.2066

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1031154E-02  (-0.7687733E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3709653 magnetization 

 Broyden mixing:
  rms(total) = 0.44363E-02    rms(broyden)= 0.44344E-02
  rms(prec ) = 0.80870E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.04392762
  -Hartree energ DENC   =       -55.04423427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27227971
  PAW double counting   =      1499.19395966    -1501.88327154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.51200518
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06422192 eV

  energy without entropy =      -33.06422192  energy(sigma->0) =      -33.06422192


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0259: real time    0.0259
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1876: real time    0.1876
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2348: real time    0.2348

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6425432E-04  (-0.8822036E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3708652 magnetization 

 Broyden mixing:
  rms(total) = 0.31033E-02    rms(broyden)= 0.31031E-02
  rms(prec ) = 0.54637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0130
  2.0130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.04392762
  -Hartree energ DENC   =       -55.02373781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27068326
  PAW double counting   =      1497.48973916    -1500.17835037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.49234025
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06428617 eV

  energy without entropy =      -33.06428617  energy(sigma->0) =      -33.06428617


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1673: real time    0.1673
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2142: real time    0.2142

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.1192131E-04  (-0.4485281E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3709051 magnetization 

 Broyden mixing:
  rms(total) = 0.44461E-03    rms(broyden)= 0.44452E-03
  rms(prec ) = 0.89336E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6543
  1.0192  2.2894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.04392762
  -Hartree energ DENC   =       -54.99427493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26844542
  PAW double counting   =      1494.65772849    -1497.34497701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.46376443
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06427425 eV

  energy without entropy =      -33.06427425  energy(sigma->0) =      -33.06427425


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0260: real time    0.0260
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1816: real time    0.1817
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2104: real time    0.2104

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.5453046E-07  (-0.4530202E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3709051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.04392762
  -Hartree energ DENC   =       -54.99889884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26878718
  PAW double counting   =      1494.71534502    -1497.40276303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.46821613
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06427420 eV

  energy without entropy =      -33.06427420  energy(sigma->0) =      -33.06427420


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6334       2 -45.6334       3 -45.6334       4 -45.6334
 
 
 
 E-fermi :  11.1181     XC(G=0): -13.2275     alpha+bet :-17.4857

 Fermi energy:        11.1181231420

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5671      2.00000
      2      -5.8224      2.00000
      3      -0.7678      2.00000
      4       2.0324      2.00000
      5       3.7381      2.00000
      6       6.1061      2.00000
      7       7.4779      2.00000
      8       9.5442      2.00000
      9      12.9494      0.00000
     10      14.5938      0.00000
     11      17.5072      0.00000
     12      19.3889      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.7027      2.00000
      2      -4.1518      2.00000
      3      -2.3418      2.00000
      4       0.0534      2.00000
      5       1.3227      2.00000
      6       2.0718      2.00000
      7       6.0469      2.00000
      8       7.4727      2.00000
      9      14.6321      0.00000
     10      16.0912      0.00000
     11      16.4085      0.00000
     12      19.5312      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1501      2.00000
      2      -7.5156      2.00000
      3      -0.6563      2.00000
      4       2.1639      2.00000
      5       3.1607      2.00000
      6       4.7158      2.00000
      7       5.9069      2.00000
      8       6.4490      2.00000
      9      13.4756      0.00000
     10      16.3530      0.00000
     11      17.5590      0.00000
     12      18.7698      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7810      2.00000
      2      -8.0361      2.00000
      3       0.9783      2.00000
      4       3.8402      2.00000
      5       5.5071      2.00000
      6       7.0311      2.00000
      7       7.8046      2.00000
      8       8.8078      2.00000
      9      14.2348      0.00000
     10      14.4477      0.00000
     11      16.9006      0.00000
     12      18.0621      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0660      2.00000
      2      -4.3142      2.00000
      3      -2.3068      2.00000
      4       0.2535      2.00000
      5       1.9871      2.00000
      6       3.0593      2.00000
      7       3.6392      2.00000
      8       6.8325      2.00000
      9      12.4218      0.00000
     10      15.3567      0.00000
     11      17.9320      0.00000
     12      20.6514      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1999      2.00000
      2      -5.0633      2.00000
      3      -2.1366      2.00000
      4      -0.4978      2.00000
      5       1.6083      2.00000
      6       2.5852      2.00000
      7       3.9370      2.00000
      8       5.9076      2.00000
      9      14.2380      0.00000
     10      16.5697      0.00000
     11      19.6625      0.00000
     12      20.5872      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5727      2.00000
      2      -6.8510      2.00000
      3      -2.3928      2.00000
      4       2.0035      2.00000
      5       3.2107      2.00000
      6       4.0843      2.00000
      7       6.2851      2.00000
      8       6.9348      2.00000
      9      13.1531      0.00000
     10      15.4098      0.00000
     11      15.9805      0.00000
     12      19.3664      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5893      2.00000
      2      -5.9519      2.00000
      3      -0.6245      2.00000
      4       1.0249      2.00000
      5       2.9251      2.00000
      6       4.0287      2.00000
      7       5.5694      2.00000
      8       7.3176      2.00000
      9      13.9818      0.00000
     10      15.3437      0.00000
     11      17.0604      0.00000
     12      19.0805      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.1030      2.00000
      2      -4.5676      2.00000
      3      -1.1996      2.00000
      4       1.0286      2.00000
      5       1.8793      2.00000
      6       4.6676      2.00000
      7       4.9129      2.00000
      8       8.0476      2.00000
      9      12.8164      0.00000
     10      15.2291      0.00000
     11      18.7683      0.00000
     12      19.2821      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9784      2.00000
      2      -3.4095      2.00000
      3      -2.1698      2.00000
      4      -0.2725      2.00000
      5       0.8792      2.00000
      6       3.7891      2.00000
      7       6.8523      2.00000
      8       8.6094      2.00000
      9      13.8968      0.00000
     10      15.1414      0.00000
     11      17.3188      0.00000
     12      19.7317      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5617      2.00000
      2      -3.6439      2.00000
      3      -2.6020      2.00000
      4      -1.1722      2.00000
      5       0.8944      2.00000
      6       2.4234      2.00000
      7       3.2600      2.00000
      8       8.0270      2.00000
      9      14.3854      0.00000
     10      18.5721      0.00000
     11      18.8467      0.00000
     12      20.0840      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6270      2.00000
      2      -4.3233      2.00000
      3      -2.9397      2.00000
      4      -1.2201      2.00000
      5       2.9718      2.00000
      6       3.0629      2.00000
      7       5.1095      2.00000
      8       6.5614      2.00000
      9      13.8036      0.00000
     10      15.1711      0.00000
     11      16.7743      0.00000
     12      19.3205      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3160      2.00000
      2      -6.5034      2.00000
      3      -1.2358      2.00000
      4       3.9768      2.00000
      5       4.9389      2.00000
      6       7.1468      2.00000
      7       9.2145      2.00000
      8      10.6470      2.00000
      9      12.7850      0.00000
     10      13.8282      0.00000
     11      17.0365      0.00000
     12      17.9421      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6672      2.00000
      2      -3.4366      2.00000
      3      -1.9968      2.00000
      4       0.7452      2.00000
      5       1.7956      2.00000
      6       3.0169      2.00000
      7       5.5015      2.00000
      8       9.3983      2.00000
      9      15.3967      0.00000
     10      15.8433      0.00000
     11      18.8635      0.00000
     12      19.7810      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.8148      2.00000
      2      -5.5327      2.00000
      3      -3.1837      2.00000
      4       0.5725      2.00000
      5       2.1975      2.00000
      6       3.5459      2.00000
      7       4.8506      2.00000
      8       7.4150      2.00000
      9      13.7530      0.00000
     10      15.8276      0.00000
     11      17.4420      0.00000
     12      20.4361      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0373      2.00000
      2      -7.3229      2.00000
      3       1.1409      2.00000
      4       2.0917      2.00000
      5       4.4255      2.00000
      6       5.3795      2.00000
      7       7.1727      2.00000
      8       8.0676      2.00000
      9      14.1102      0.00000
     10      15.1028      0.00000
     11      16.9575      0.00000
     12      18.2137      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.450  12.549   0.001   0.000  -0.001  -0.001  -0.000   0.005
 12.549  16.663   0.001   0.000  -0.002  -0.002  -0.001   0.007
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.001
  0.000   0.000  -0.001  -3.674   0.001   0.002   7.194  -0.000
 -0.001  -0.002   0.001   0.001  -3.676  -0.001  -0.000   7.201
 -0.001  -0.002   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.000  -0.001   0.002   7.194  -0.000  -0.004 -16.184  -0.000
  0.005   0.007  -0.001  -0.000   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.260  -3.200  -0.166   0.005  -0.402  -0.022   0.000  -0.066
 -3.200   1.520   0.093   0.007   0.251   0.010   0.000   0.035
 -0.166   0.093   1.556  -0.038  -0.124   0.128  -0.003  -0.020
  0.005   0.007  -0.038   1.647  -0.074  -0.003   0.126  -0.011
 -0.402   0.251  -0.124  -0.074   1.435  -0.020  -0.012   0.123
 -0.022   0.010   0.128  -0.003  -0.020   0.012  -0.000  -0.002
  0.000   0.000  -0.003   0.126  -0.012  -0.000   0.012  -0.001
 -0.066   0.035  -0.020  -0.011   0.123  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0176: real time    0.0176
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0708: real time    0.0708
    FORCOR:  cpu time    0.0265: real time    0.0265
    FORHAR:  cpu time    0.0056: real time    0.0056
    MIXING:  cpu time    0.0010: real time    0.0010
    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    57.32782    57.32782    57.32782
  Ewald    -242.91417  -232.83593  -214.29443     0.00000     0.00000   -41.52711
  Hartree    14.58246    16.96859    23.45007    -0.00000    -0.00000   -10.91295
  E(xc)     -60.59251   -60.72619   -60.78667    -0.00000    -0.00000    -0.17400
  Local      -8.57149   -19.79121   -42.51392    -0.00000    -0.00000    49.57015
  n-local   -11.61994   -13.41950   -16.12780    -0.07888    -0.02285     0.09915
  augment    -1.43466    -1.41689    -1.40754     0.00002     0.00001     0.00895
  Kinetic   238.06727   255.34140   275.84320     0.58951     0.14822     3.74327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.15523     1.44809    21.49072    -0.00000    -0.00000     0.80746
  in kB   -1059.07879   101.19527  1501.81627    -0.00000    -0.00000    56.42674
  external pressure =      181.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.294E+02 -.963E+01 -.990E+00   0.312E+02 0.908E+01 0.630E+00   -.144E+01 0.426E+00 -.730E+00   0.814E-03 0.145E-03 -.143E-03
   0.294E+02 0.963E+01 0.990E+00   -.312E+02 -.908E+01 -.630E+00   0.144E+01 -.426E+00 0.730E+00   -.814E-03 -.145E-03 0.143E-03
   -.294E+02 0.963E+01 -.990E+00   0.312E+02 -.908E+01 0.630E+00   -.144E+01 -.426E+00 -.730E+00   0.814E-03 -.145E-03 -.143E-03
   0.294E+02 -.963E+01 0.990E+00   -.312E+02 0.908E+01 -.630E+00   0.144E+01 0.426E+00 0.730E+00   -.814E-03 0.145E-03 0.143E-03
 -----------------------------------------------------------------------------------------------
   0.741E-11 -.179E-10 0.353E-11   -.355E-14 0.711E-14 0.455E-14   0.444E-15 0.000E+00 0.111E-15   0.822E-14 0.137E-13 0.242E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.44969      1.79030      0.46346         0.311143     -0.125384     -1.091087
      0.80857      0.38907      4.20762        -0.311143      0.125384      1.091087
      1.70795      0.38907      3.04436         0.311143      0.125384     -1.091087
     -0.44969      1.79030      1.62672        -0.311143     -0.125384      1.091087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.06427420 eV

  energy  without entropy=      -33.06427420  energy(sigma->0) =      -33.06427420
 
 d Force = 0.1081774E-02[ 0.554E-03, 0.161E-02]  d Energy = 0.1083428E-02-0.165E-05
 d Force = 0.3665145E+00[ 0.365E+00, 0.368E+00]  d Ewald  = 0.3665275E+00-0.130E-04


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


    POTLOK:  cpu time    0.0277: real time    0.0277


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001083  1 .order   -0.001082   -0.001610   -0.000554
  (g-gl).g = 0.212E+00      g.g   = 0.256E+00  gl.gl    = 0.983E-02
 g(Force)  = 0.256E+00   g(Stress)= 0.000E+00 ortho     = 0.296E-03
 gamma     =  21.59895
 trial     =   0.00614
 opt step  =   0.00935  (harmonic =   0.00935) maximal distance =0.00377232
 next E    =   -33.064418   (d E  =  -0.00123)


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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.0521: real time    1.0522


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1536: real time    0.1537
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1998: real time    0.1999

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1255858E-03  (-0.2116721E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3707244 magnetization 

 Broyden mixing:
  rms(total) = 0.23047E-02    rms(broyden)= 0.23037E-02
  rms(prec ) = 0.41954E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.23499750
  -Hartree energ DENC   =       -54.91375583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26376325
  PAW double counting   =      1494.28462172    -1496.97207507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.57907662
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06439984 eV

  energy without entropy =      -33.06439984  energy(sigma->0) =      -33.06439984


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1833: real time    0.1833
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2296: real time    0.2296

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1774480E-04  (-0.2453531E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706702 magnetization 

 Broyden mixing:
  rms(total) = 0.16118E-02    rms(broyden)= 0.16117E-02
  rms(prec ) = 0.28474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0151
  2.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.23499750
  -Hartree energ DENC   =       -54.90317901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26293907
  PAW double counting   =      1493.40899204    -1496.09608972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.56895058
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06441758 eV

  energy without entropy =      -33.06441758  energy(sigma->0) =      -33.06441758


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1656: real time    0.1656
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0179: real time    0.0179
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2122: real time    0.2122

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3639500E-05  (-0.1234469E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706912 magnetization 

 Broyden mixing:
  rms(total) = 0.23230E-03    rms(broyden)= 0.23226E-03
  rms(prec ) = 0.47332E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6532
  1.0139  2.2924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.23499750
  -Hartree energ DENC   =       -54.88760695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26175483
  PAW double counting   =      1491.96629525    -1494.65267691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.55385038
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06441394 eV

  energy without entropy =      -33.06441394  energy(sigma->0) =      -33.06441394


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0258: real time    0.0258
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1377: real time    0.1377
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1662: real time    0.1663

 eigenvalue-minimisations  :   320
 total energy-change (2. order) : 0.4373305E-08  (-0.1200022E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.23499750
  -Hartree energ DENC   =       -54.89007867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26193791
  PAW double counting   =      1491.99991156    -1494.68638473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.55623053
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06441394 eV

  energy without entropy =      -33.06441394  energy(sigma->0) =      -33.06441394


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6318       2 -45.6318       3 -45.6318       4 -45.6318
 
 
 
 E-fermi :  11.1040     XC(G=0): -13.2285     alpha+bet :-17.4857

 Fermi energy:        11.1039804864

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5627      2.00000
      2      -5.8157      2.00000
      3      -0.7566      2.00000
      4       2.0460      2.00000
      5       3.7479      2.00000
      6       6.1006      2.00000
      7       7.4729      2.00000
      8       9.5474      2.00000
      9      12.9777      0.00000
     10      14.6117      0.00000
     11      17.4957      0.00000
     12      19.3690      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6951      2.00000
      2      -4.1406      2.00000
      3      -2.3360      2.00000
      4       0.0488      2.00000
      5       1.3276      2.00000
      6       2.0777      2.00000
      7       6.0478      2.00000
      8       7.4843      2.00000
      9      14.6554      0.00000
     10      16.1071      0.00000
     11      16.4099      0.00000
     12      19.5081      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1434      2.00000
      2      -7.5090      2.00000
      3      -0.6586      2.00000
      4       2.1752      2.00000
      5       3.1783      2.00000
      6       4.7106      2.00000
      7       5.9233      2.00000
      8       6.4470      2.00000
      9      13.4733      0.00000
     10      16.3750      0.00000
     11      17.5637      0.00000
     12      18.7515      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7766      2.00000
      2      -8.0307      2.00000
      3       0.9911      2.00000
      4       3.8517      2.00000
      5       5.5283      2.00000
      6       7.0330      2.00000
      7       7.8163      2.00000
      8       8.7836      2.00000
      9      14.2595      0.00000
     10      14.4655      0.00000
     11      16.8820      0.00000
     12      18.0630      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0609      2.00000
      2      -4.3011      2.00000
      3      -2.2994      2.00000
      4       0.2671      2.00000
      5       1.9938      2.00000
      6       3.0488      2.00000
      7       3.6375      2.00000
      8       6.8378      2.00000
      9      12.4458      0.00000
     10      15.3638      0.00000
     11      17.9225      0.00000
     12      20.6295      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1897      2.00000
      2      -5.0525      2.00000
      3      -2.1370      2.00000
      4      -0.4943      2.00000
      5       1.6051      2.00000
      6       2.5926      2.00000
      7       3.9376      2.00000
      8       5.9241      2.00000
      9      14.2479      0.00000
     10      16.5781      0.00000
     11      19.6680      0.00000
     12      20.5814      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5647      2.00000
      2      -6.8442      2.00000
      3      -2.3935      2.00000
      4       2.0135      2.00000
      5       3.2169      2.00000
      6       4.0947      2.00000
      7       6.2898      2.00000
      8       6.9367      2.00000
      9      13.1544      0.00000
     10      15.4078      0.00000
     11      16.0054      0.00000
     12      19.3484      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5840      2.00000
      2      -5.9453      2.00000
      3      -0.6096      2.00000
      4       1.0336      2.00000
      5       2.9404      2.00000
      6       4.0198      2.00000
      7       5.5610      2.00000
      8       7.3281      2.00000
      9      14.0029      0.00000
     10      15.3609      0.00000
     11      17.0313      0.00000
     12      19.0691      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0980      2.00000
      2      -4.5592      2.00000
      3      -1.1872      2.00000
      4       1.0392      2.00000
      5       1.8897      2.00000
      6       4.6603      2.00000
      7       4.9043      2.00000
      8       8.0560      2.00000
      9      12.8424      0.00000
     10      15.2406      0.00000
     11      18.7458      0.00000
     12      19.2757      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9723      2.00000
      2      -3.3970      2.00000
      3      -2.1610      2.00000
      4      -0.2726      2.00000
      5       0.8760      2.00000
      6       3.7979      2.00000
      7       6.8485      2.00000
      8       8.6233      2.00000
      9      13.9092      0.00000
     10      15.1661      0.00000
     11      17.3262      0.00000
     12      19.7051      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5507      2.00000
      2      -3.6361      2.00000
      3      -2.5984      2.00000
      4      -1.1684      2.00000
      5       0.8989      2.00000
      6       2.4331      2.00000
      7       3.2490      2.00000
      8       8.0459      2.00000
      9      14.3822      0.00000
     10      18.5945      0.00000
     11      18.8448      0.00000
     12      20.0798      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6212      2.00000
      2      -4.3130      2.00000
      3      -2.9309      2.00000
      4      -1.2107      2.00000
      5       2.9635      2.00000
      6       3.0749      2.00000
      7       5.0955      2.00000
      8       6.5826      2.00000
      9      13.8217      0.00000
     10      15.1886      0.00000
     11      16.7421      0.00000
     12      19.3102      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3118      2.00000
      2      -6.4972      2.00000
      3      -1.2255      2.00000
      4       3.9921      2.00000
      5       4.9508      2.00000
      6       7.1432      2.00000
      7       9.2111      2.00000
      8      10.6461      2.00000
      9      12.8089      0.00000
     10      13.8469      0.00000
     11      17.0352      0.00000
     12      17.9332      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6618      2.00000
      2      -3.4266      2.00000
      3      -1.9848      2.00000
      4       0.7475      2.00000
      5       1.7892      2.00000
      6       3.0235      2.00000
      7       5.5021      2.00000
      8       9.4148      2.00000
      9      15.4040      0.00000
     10      15.8663      0.00000
     11      18.8715      0.00000
     12      19.7731      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.8039      2.00000
      2      -5.5259      2.00000
      3      -3.1847      2.00000
      4       0.5780      2.00000
      5       2.2071      2.00000
      6       3.5598      2.00000
      7       4.8352      2.00000
      8       7.4326      2.00000
      9      13.7518      0.00000
     10      15.8312      0.00000
     11      17.4654      0.00000
     12      20.4250      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0326      2.00000
      2      -7.3171      2.00000
      3       1.1562      2.00000
      4       2.1032      2.00000
      5       4.4417      2.00000
      6       5.3709      2.00000
      7       7.1876      2.00000
      8       8.0502      2.00000
      9      14.1406      0.00000
     10      15.1173      0.00000
     11      16.9324      0.00000
     12      18.2062      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.549   0.001   0.000  -0.001  -0.002  -0.000   0.005
 12.549  16.663   0.001   0.000  -0.002  -0.002  -0.001   0.007
  0.001   0.001  -3.674  -0.001   0.001   7.197   0.002  -0.001
  0.000   0.000  -0.001  -3.673   0.001   0.002   7.194  -0.000
 -0.001  -0.002   0.001   0.001  -3.676  -0.001  -0.000   7.201
 -0.002  -0.002   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.000  -0.001   0.002   7.194  -0.000  -0.004 -16.184  -0.000
  0.005   0.007  -0.001  -0.000   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.249  -3.194  -0.165   0.004  -0.400  -0.022   0.000  -0.065
 -3.194   1.517   0.092   0.007   0.250   0.010   0.000   0.035
 -0.165   0.092   1.555  -0.037  -0.122   0.128  -0.003  -0.019
  0.004   0.007  -0.037   1.645  -0.073  -0.003   0.125  -0.011
 -0.400   0.250  -0.122  -0.073   1.435  -0.019  -0.011   0.123
 -0.022   0.010   0.128  -0.003  -0.019   0.012  -0.000  -0.002
  0.000   0.000  -0.003   0.125  -0.011  -0.000   0.012  -0.001
 -0.065   0.035  -0.019  -0.011   0.123  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0177: real time    0.0177
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0219: real time    0.0219
    STRESS:  cpu time    0.0713: real time    0.0713
    FORCOR:  cpu time    0.0267: real time    0.0267
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.24972  -233.18603  -214.79985     0.00000     0.00000   -41.24558
  Hartree    14.69038    16.86244    23.33843    -0.00000    -0.00000   -10.85876
  E(xc)     -60.58208   -60.71951   -60.77971    -0.00000    -0.00000    -0.17342
  Local      -9.28327   -19.37556   -41.96546    -0.00000    -0.00000    49.27156
  n-local   -11.60084   -13.42235   -16.12666    -0.07855    -0.02252     0.09243
  augment    -1.43348    -1.41526    -1.40575     0.00002     0.00001     0.00878
  Kinetic   237.84732   255.34974   275.89212     0.58893     0.14362     3.74262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.28388     1.42129    21.48094    -0.00000    -0.00000     0.83763
  in kB   -1068.06900    99.32286  1501.13249    -0.00000    -0.00000    58.53541
  external pressure =      177.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.293E+02 -.960E+01 -.106E+01   0.311E+02 0.902E+01 0.704E+00   -.146E+01 0.428E+00 -.736E+00   0.463E-03 0.829E-04 -.788E-04
   0.293E+02 0.960E+01 0.106E+01   -.311E+02 -.902E+01 -.704E+00   0.146E+01 -.428E+00 0.736E+00   -.463E-03 -.829E-04 0.788E-04
   -.293E+02 0.960E+01 -.106E+01   0.311E+02 -.902E+01 0.704E+00   -.146E+01 -.428E+00 -.736E+00   0.463E-03 -.829E-04 -.788E-04
   0.293E+02 -.960E+01 0.106E+01   -.311E+02 0.902E+01 -.704E+00   0.146E+01 0.428E+00 0.736E+00   -.463E-03 0.829E-04 0.788E-04
 -----------------------------------------------------------------------------------------------
   0.834E-11 -.177E-10 0.624E-11   0.355E-14 0.533E-14 0.311E-14   -.222E-15 0.555E-16 0.000E+00   -.309E-13 -.365E-14 -.486E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45098      1.79110      0.46367         0.271530     -0.153600     -1.095482
      0.80728      0.38827      4.20740        -0.271530      0.153600      1.095482
      1.70924      0.38827      3.04457         0.271530      0.153600     -1.095482
     -0.45098      1.79110      1.62650        -0.271530     -0.153600      1.095482
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.06441394 eV

  energy  without entropy=      -33.06441394  energy(sigma->0) =      -33.06441394
 
 d Force = 0.1403450E-03[-0.958E-05, 0.290E-03]  d Energy = 0.1397413E-03 0.604E-06
 d Force = 0.1910680E+00[ 0.191E+00, 0.191E+00]  d Ewald  = 0.1910699E+00-0.188E-05


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


    POTLOK:  cpu time    0.0276: real time    0.0276


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




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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    0.9952: real time    0.9953


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1766: real time    0.1766
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2233: real time    0.2233

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1671921E-02  (-0.1361699E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706861 magnetization 

 Broyden mixing:
  rms(total) = 0.68647E-03    rms(broyden)= 0.68565E-03
  rms(prec ) = 0.12408E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.24164539
  -Hartree energ DENC   =       -54.88893456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26190475
  PAW double counting   =      1491.78570601    -1494.47220004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.56011640
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06608586 eV

  energy without entropy =      -33.06608586  energy(sigma->0) =      -33.06608586


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1836: real time    0.1836
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2300: real time    0.2300

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1116078E-05  (-0.1816256E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706917 magnetization 

 Broyden mixing:
  rms(total) = 0.46078E-03    rms(broyden)= 0.46073E-03
  rms(prec ) = 0.86418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6859
  1.6859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.24164539
  -Hartree energ DENC   =       -54.88860629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26188638
  PAW double counting   =      1491.72111588    -1494.40758144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.55977692
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06608698 eV

  energy without entropy =      -33.06608698  energy(sigma->0) =      -33.06608698


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1420: real time    0.1420
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1697: real time    0.1697

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.4728277E-06  (-0.8921802E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.24164539
  -Hartree energ DENC   =       -54.88819463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26185753
  PAW double counting   =      1491.72370576    -1494.41016123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.55938449
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.06608651 eV

  energy without entropy =      -33.06608651  energy(sigma->0) =      -33.06608651


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6315       2 -45.6315       3 -45.6315       4 -45.6315
 
 
 
 E-fermi :  11.1009     XC(G=0): -13.2284     alpha+bet :-17.4857

 Fermi energy:        11.1009144141

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5624      2.00000
      2      -5.8150      2.00000
      3      -0.7539      2.00000
      4       2.0435      2.00000
      5       3.7469      2.00000
      6       6.1016      2.00000
      7       7.4729      2.00000
      8       9.5465      2.00000
      9      12.9796      0.00000
     10      14.6142      0.00000
     11      17.4936      0.00000
     12      19.3677      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6945      2.00000
      2      -4.1392      2.00000
      3      -2.3373      2.00000
      4       0.0488      2.00000
      5       1.3296      2.00000
      6       2.0757      2.00000
      7       6.0480      2.00000
      8       7.4831      2.00000
      9      14.6594      0.00000
     10      16.1119      0.00000
     11      16.4107      0.00000
     12      19.5035      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1427      2.00000
      2      -7.5087      2.00000
      3      -0.6590      2.00000
      4       2.1743      2.00000
      5       3.1825      2.00000
      6       4.7083      2.00000
      7       5.9259      2.00000
      8       6.4437      2.00000
      9      13.4743      0.00000
     10      16.3786      0.00000
     11      17.5651      0.00000
     12      18.7487      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7762      2.00000
      2      -8.0303      2.00000
      3       0.9948      2.00000
      4       3.8508      2.00000
      5       5.5247      2.00000
      6       7.0337      2.00000
      7       7.8183      2.00000
      8       8.7837      2.00000
      9      14.2580      0.00000
     10      14.4642      0.00000
     11      16.8828      0.00000
     12      18.0603      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0602      2.00000
      2      -4.3002      2.00000
      3      -2.3004      2.00000
      4       0.2644      2.00000
      5       1.9952      2.00000
      6       3.0500      2.00000
      7       3.6396      2.00000
      8       6.8350      2.00000
      9      12.4490      0.00000
     10      15.3636      0.00000
     11      17.9325      0.00000
     12      20.6250      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1888      2.00000
      2      -5.0513      2.00000
      3      -2.1383      2.00000
      4      -0.4960      2.00000
      5       1.6055      2.00000
      6       2.5954      2.00000
      7       3.9363      2.00000
      8       5.9232      2.00000
      9      14.2559      0.00000
     10      16.5809      0.00000
     11      19.6694      0.00000
     12      20.5750      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5637      2.00000
      2      -6.8439      2.00000
      3      -2.3942      2.00000
      4       2.0156      2.00000
      5       3.2172      2.00000
      6       4.0925      2.00000
      7       6.2920      2.00000
      8       6.9359      2.00000
      9      13.1555      0.00000
     10      15.4062      0.00000
     11      16.0031      0.00000
     12      19.3544      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5835      2.00000
      2      -5.9447      2.00000
      3      -0.6102      2.00000
      4       1.0336      2.00000
      5       2.9409      2.00000
      6       4.0182      2.00000
      7       5.5613      2.00000
      8       7.3317      2.00000
      9      14.0035      0.00000
     10      15.3601      0.00000
     11      17.0325      0.00000
     12      19.0608      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0976      2.00000
      2      -4.5582      2.00000
      3      -1.1875      2.00000
      4       1.0398      2.00000
      5       1.8884      2.00000
      6       4.6590      2.00000
      7       4.9067      2.00000
      8       8.0547      2.00000
      9      12.8452      0.00000
     10      15.2424      0.00000
     11      18.7476      0.00000
     12      19.2779      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9719      2.00000
      2      -3.3952      2.00000
      3      -2.1617      2.00000
      4      -0.2722      2.00000
      5       0.8766      2.00000
      6       3.7954      2.00000
      7       6.8471      2.00000
      8       8.6253      2.00000
      9      13.9086      0.00000
     10      15.1690      0.00000
     11      17.3302      0.00000
     12      19.7031      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5496      2.00000
      2      -3.6350      2.00000
      3      -2.5996      2.00000
      4      -1.1685      2.00000
      5       0.8974      2.00000
      6       2.4326      2.00000
      7       3.2497      2.00000
      8       8.0500      2.00000
      9      14.3848      0.00000
     10      18.5941      0.00000
     11      18.8411      0.00000
     12      20.0834      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6202      2.00000
      2      -4.3116      2.00000
      3      -2.9327      2.00000
      4      -1.2122      2.00000
      5       2.9622      2.00000
      6       3.0763      2.00000
      7       5.0966      2.00000
      8       6.5861      2.00000
      9      13.8223      0.00000
     10      15.1879      0.00000
     11      16.7403      0.00000
     12      19.3074      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3115      2.00000
      2      -6.4966      2.00000
      3      -1.2230      2.00000
      4       3.9895      2.00000
      5       4.9490      2.00000
      6       7.1481      2.00000
      7       9.2075      2.00000
      8      10.6456      2.00000
      9      12.8107      0.00000
     10      13.8498      0.00000
     11      17.0323      0.00000
     12      17.9319      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6614      2.00000
      2      -3.4260      2.00000
      3      -1.9823      2.00000
      4       0.7460      2.00000
      5       1.7896      2.00000
      6       3.0220      2.00000
      7       5.4989      2.00000
      8       9.4191      2.00000
      9      15.4059      0.00000
     10      15.8686      0.00000
     11      18.8753      0.00000
     12      19.7670      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.8027      2.00000
      2      -5.5256      2.00000
      3      -3.1857      2.00000
      4       0.5787      2.00000
      5       2.2072      2.00000
      6       3.5582      2.00000
      7       4.8348      2.00000
      8       7.4362      2.00000
      9      13.7540      0.00000
     10      15.8286      0.00000
     11      17.4618      0.00000
     12      20.4287      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0322      2.00000
      2      -7.3167      2.00000
      3       1.1596      2.00000
      4       2.1024      2.00000
      5       4.4383      2.00000
      6       5.3700      2.00000
      7       7.1904      2.00000
      8       8.0515      2.00000
      9      14.1402      0.00000
     10      15.1162      0.00000
     11      16.9345      0.00000
     12      18.2034      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.549   0.001   0.000  -0.001  -0.002  -0.000   0.005
 12.549  16.663   0.001   0.000  -0.002  -0.002  -0.001   0.007
  0.001   0.001  -3.674  -0.001   0.001   7.197   0.002  -0.001
  0.000   0.000  -0.001  -3.673   0.000   0.002   7.194  -0.000
 -0.001  -0.002   0.001   0.000  -3.676  -0.001  -0.000   7.201
 -0.002  -0.002   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.000  -0.001   0.002   7.194  -0.000  -0.004 -16.184  -0.000
  0.005   0.007  -0.001  -0.000   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.249  -3.194  -0.165   0.003  -0.399  -0.022   0.000  -0.065
 -3.194   1.517   0.092   0.008   0.249   0.010   0.000   0.035
 -0.165   0.092   1.556  -0.037  -0.122   0.128  -0.003  -0.019
  0.003   0.008  -0.037   1.644  -0.073  -0.003   0.125  -0.011
 -0.399   0.249  -0.122  -0.073   1.435  -0.020  -0.011   0.123
 -0.022   0.010   0.128  -0.003  -0.020   0.012  -0.000  -0.002
  0.000   0.000  -0.003   0.125  -0.011  -0.000   0.012  -0.001
 -0.065   0.035  -0.019  -0.011   0.123  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0177: real time    0.0178
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0219: real time    0.0219
    STRESS:  cpu time    0.0726: real time    0.0726
    FORCOR:  cpu time    0.0280: real time    0.0280
    FORHAR:  cpu time    0.0058: real time    0.0058
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.27752  -233.00329  -214.96145     0.00000     0.00000   -41.09553
  Hartree    14.68905    16.88664    23.31275    -0.00000    -0.00000   -10.84276
  E(xc)     -60.58211   -60.71893   -60.78008    -0.00000    -0.00000    -0.17308
  Local      -9.26039   -19.54990   -41.80832    -0.00000    -0.00000    49.13311
  n-local   -11.60110   -13.42053   -16.12955    -0.07845    -0.02250     0.09338
  augment    -1.43342    -1.41545    -1.40554     0.00002     0.00001     0.00863
  Kinetic   237.84187   255.32149   275.92017     0.58863     0.14380     3.72706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.29580     1.42784    21.47579    -0.00000    -0.00000     0.85081
  in kB   -1068.90206    99.78056  1500.77248    -0.00000    -0.00000    59.45612
  external pressure =      177.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.293E+02 -.961E+01 -.111E+01   0.310E+02 0.904E+01 0.766E+00   -.146E+01 0.428E+00 -.722E+00   0.271E-03 -.124E-03 -.329E-03
   0.293E+02 0.961E+01 0.111E+01   -.310E+02 -.904E+01 -.766E+00   0.146E+01 -.428E+00 0.722E+00   -.271E-03 0.124E-03 0.329E-03
   -.293E+02 0.961E+01 -.111E+01   0.310E+02 -.904E+01 0.766E+00   -.146E+01 -.428E+00 -.722E+00   0.271E-03 0.124E-03 -.329E-03
   0.293E+02 -.961E+01 0.111E+01   -.310E+02 0.904E+01 -.766E+00   0.146E+01 0.428E+00 0.722E+00   -.271E-03 -.124E-03 0.329E-03
 -----------------------------------------------------------------------------------------------
   0.918E-11 -.188E-10 0.725E-11   0.711E-14 0.533E-14 0.566E-14   0.222E-15 0.555E-16 0.000E+00   -.292E-13 0.281E-13 -.244E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45106      1.79105      0.46331         0.263457     -0.148335     -1.064019
      0.80720      0.38832      4.20776        -0.263457      0.148335      1.064019
      1.70932      0.38832      3.04421         0.263457      0.148335     -1.064019
     -0.45106      1.79105      1.62686        -0.263457     -0.148335      1.064019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.06608651 eV

  energy  without entropy=      -33.06608651  energy(sigma->0) =      -33.06608651
 
 d Force = 0.1672598E-02[ 0.165E-02, 0.170E-02]  d Energy = 0.1672569E-02 0.294E-07
 d Force = 0.6647913E-02[ 0.659E-02, 0.670E-02]  d Ewald  = 0.6647889E-02 0.248E-07


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


    POTLOK:  cpu time    0.0296: real time    0.0296


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001673  1 .order   -0.001673   -0.001697   -0.001648
  (g-gl).g =-0.959E-03      g.g   = 0.250E+00  gl.gl    = 0.256E+00
 g(Force)  = 0.250E+00   g(Stress)= 0.000E+00 ortho     =-0.298E-02
 gamma     =  -0.00375
 trial     =   0.00678
 opt step  =   0.02711  (harmonic =   0.23467) maximal distance =0.00143959
 next E    =   -33.093791   (d E  =  -0.02938)


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


    WAVPRE:  cpu time    0.0062: real time    0.0062
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0035: real time    0.0035
     LOOP+:  cpu time    0.8158: real time    0.8158


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0275: real time    0.0275
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1996: real time    0.1997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0200: real time    0.0200
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2512: real time    0.2514

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4718461E-02  (-0.1224103E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706744 magnetization 

 Broyden mixing:
  rms(total) = 0.20689E-02    rms(broyden)= 0.20665E-02
  rms(prec ) = 0.37028E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.26094405
  -Hartree energ DENC   =       -54.88245710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26160426
  PAW double counting   =      1491.72469171    -1494.41114758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.56848035
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07080544 eV

  energy without entropy =      -33.07080544  energy(sigma->0) =      -33.07080544


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0314: real time    0.0314
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.1977: real time    0.1977
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0184: real time    0.0184
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2515: real time    0.2516

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1024155E-04  (-0.1618997E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706927 magnetization 

 Broyden mixing:
  rms(total) = 0.13803E-02    rms(broyden)= 0.13801E-02
  rms(prec ) = 0.25779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
  1.7017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.26094405
  -Hartree energ DENC   =       -54.88147695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26154902
  PAW double counting   =      1491.50848868    -1494.19485637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.56745703
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07081568 eV

  energy without entropy =      -33.07081568  energy(sigma->0) =      -33.07081568


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2052: real time    0.2054
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0216: real time    0.0217
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.2572: real time    0.2574

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.3773360E-05  (-0.8450445E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706938 magnetization 

 Broyden mixing:
  rms(total) = 0.14017E-03    rms(broyden)= 0.14010E-03
  rms(prec ) = 0.28928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6330
  0.9819  2.2841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.26094405
  -Hartree energ DENC   =       -54.88034056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26146982
  PAW double counting   =      1491.47531857    -1494.16165830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.56637566
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07081191 eV

  energy without entropy =      -33.07081191  energy(sigma->0) =      -33.07081191


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0428
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.1643: real time    0.1644
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2101: real time    0.2103

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.6038044E-07  (-0.1095187E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.26094405
  -Hartree energ DENC   =       -54.88058979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26148667
  PAW double counting   =      1491.48030727    -1494.16665042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.56661138
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07081197 eV

  energy without entropy =      -33.07081197  energy(sigma->0) =      -33.07081197


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6310       2 -45.6310       3 -45.6310       4 -45.6310
 
 
 
 E-fermi :  11.0950     XC(G=0): -13.2283     alpha+bet :-17.4857

 Fermi energy:        11.0949565615

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5616      2.00000
      2      -5.8131      2.00000
      3      -0.7460      2.00000
      4       2.0357      2.00000
      5       3.7438      2.00000
      6       6.1046      2.00000
      7       7.4728      2.00000
      8       9.5436      2.00000
      9      12.9854      0.00000
     10      14.6214      0.00000
     11      17.4869      0.00000
     12      19.3633      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6930      2.00000
      2      -4.1350      2.00000
      3      -2.3415      2.00000
      4       0.0488      2.00000
      5       1.3358      2.00000
      6       2.0695      2.00000
      7       6.0482      2.00000
      8       7.4797      2.00000
      9      14.6713      0.00000
     10      16.1260      0.00000
     11      16.4130      0.00000
     12      19.4897      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1405      2.00000
      2      -7.5081      2.00000
      3      -0.6603      2.00000
      4       2.1712      2.00000
      5       3.1952      2.00000
      6       4.7011      2.00000
      7       5.9336      2.00000
      8       6.4339      2.00000
      9      13.4772      0.00000
     10      16.3892      0.00000
     11      17.5691      0.00000
     12      18.7402      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7752      2.00000
      2      -8.0292      2.00000
      3       1.0056      2.00000
      4       3.8478      2.00000
      5       5.5136      2.00000
      6       7.0357      2.00000
      7       7.8243      2.00000
      8       8.7838      2.00000
      9      14.2533      0.00000
     10      14.4600      0.00000
     11      16.8850      0.00000
     12      18.0520      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0581      2.00000
      2      -4.2977      2.00000
      3      -2.3037      2.00000
      4       0.2561      2.00000
      5       1.9992      2.00000
      6       3.0535      2.00000
      7       3.6460      2.00000
      8       6.8265      2.00000
      9      12.4587      0.00000
     10      15.3627      0.00000
     11      17.9625      0.00000
     12      20.6110      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1866      2.00000
      2      -5.0478      2.00000
      3      -2.1425      2.00000
      4      -0.5011      2.00000
      5       1.6064      2.00000
      6       2.6038      2.00000
      7       3.9321      2.00000
      8       5.9203      2.00000
      9      14.2799      0.00000
     10      16.5890      0.00000
     11      19.6733      0.00000
     12      20.5558      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5611      2.00000
      2      -6.8433      2.00000
      3      -2.3967      2.00000
      4       2.0216      2.00000
      5       3.2180      2.00000
      6       4.0855      2.00000
      7       6.2982      2.00000
      8       6.9336      2.00000
      9      13.1589      0.00000
     10      15.4011      0.00000
     11      15.9961      0.00000
     12      19.3723      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5822      2.00000
      2      -5.9433      2.00000
      3      -0.6120      2.00000
      4       1.0335      2.00000
      5       2.9424      2.00000
      6       4.0132      2.00000
      7       5.5623      2.00000
      8       7.3426      2.00000
      9      14.0053      0.00000
     10      15.3578      0.00000
     11      17.0360      0.00000
     12      19.0357      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0967      2.00000
      2      -4.5551      2.00000
      3      -1.1885      2.00000
      4       1.0412      2.00000
      5       1.8841      2.00000
      6       4.6546      2.00000
      7       4.9142      2.00000
      8       8.0506      2.00000
      9      12.8538      0.00000
     10      15.2478      0.00000
     11      18.7517      0.00000
     12      19.2855      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9709      2.00000
      2      -3.3902      2.00000
      3      -2.1637      2.00000
      4      -0.2711      2.00000
      5       0.8784      2.00000
      6       3.7879      2.00000
      7       6.8428      2.00000
      8       8.6315      2.00000
      9      13.9065      0.00000
     10      15.1776      0.00000
     11      17.3419      0.00000
     12      19.6967      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5466      2.00000
      2      -3.6317      2.00000
      3      -2.6035      2.00000
      4      -1.1691      2.00000
      5       0.8927      2.00000
      6       2.4309      2.00000
      7       3.2517      2.00000
      8       8.0625      2.00000
      9      14.3925      0.00000
     10      18.5925      0.00000
     11      18.8297      0.00000
     12      20.0943      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6173      2.00000
      2      -4.3075      2.00000
      3      -2.9384      2.00000
      4      -1.2168      2.00000
      5       2.9582      2.00000
      6       3.0804      2.00000
      7       5.0996      2.00000
      8       6.5966      2.00000
      9      13.8240      0.00000
     10      15.1856      0.00000
     11      16.7345      0.00000
     12      19.2986      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3108      2.00000
      2      -6.4948      2.00000
      3      -1.2156      2.00000
      4       3.9815      2.00000
      5       4.9433      2.00000
      6       7.1627      2.00000
      7       9.1966      2.00000
      8      10.6440      2.00000
      9      12.8159      0.00000
     10      13.8582      0.00000
     11      17.0230      0.00000
     12      17.9280      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6605      2.00000
      2      -3.4245      2.00000
      3      -1.9746      2.00000
      4       0.7414      2.00000
      5       1.7908      2.00000
      6       3.0173      2.00000
      7       5.4892      2.00000
      8       9.4319      2.00000
      9      15.4112      0.00000
     10      15.8752      0.00000
     11      18.8863      0.00000
     12      19.7485      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7994      2.00000
      2      -5.5248      2.00000
      3      -3.1888      2.00000
      4       0.5805      2.00000
      5       2.2074      2.00000
      6       3.5535      2.00000
      7       4.8337      2.00000
      8       7.4469      2.00000
      9      13.7607      0.00000
     10      15.8207      0.00000
     11      17.4506      0.00000
     12      20.4395      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0311      2.00000
      2      -7.3156      2.00000
      3       1.1696      2.00000
      4       2.0998      2.00000
      5       4.4275      2.00000
      6       5.3670      2.00000
      7       7.1985      2.00000
      8       8.0554      2.00000
      9      14.1389      0.00000
     10      15.1129      0.00000
     11      16.9403      0.00000
     12      18.1946      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.002  -0.000   0.005
 12.548  16.663   0.001  -0.000  -0.002  -0.002  -0.000   0.007
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.001
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.194  -0.000
 -0.001  -0.002   0.001   0.000  -3.676  -0.001  -0.000   7.201
 -0.002  -0.002   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.000  -0.000   0.002   7.194  -0.000  -0.004 -16.184  -0.000
  0.005   0.007  -0.001  -0.000   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.248  -3.193  -0.166  -0.001  -0.397  -0.022  -0.000  -0.065
 -3.193   1.516   0.092   0.010   0.248   0.010   0.000   0.035
 -0.166   0.092   1.557  -0.037  -0.123   0.128  -0.003  -0.020
 -0.001   0.010  -0.037   1.643  -0.071  -0.003   0.125  -0.011
 -0.397   0.248  -0.123  -0.071   1.434  -0.020  -0.011   0.123
 -0.022   0.010   0.128  -0.003  -0.020   0.012  -0.000  -0.002
 -0.000   0.000  -0.003   0.125  -0.011  -0.000   0.012  -0.001
 -0.065   0.035  -0.020  -0.011   0.123  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0186: real time    0.0186
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0223: real time    0.0223
    STRESS:  cpu time    0.0753: real time    0.0753
    FORCOR:  cpu time    0.0280: real time    0.0280
    FORHAR:  cpu time    0.0059: real time    0.0059
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.35989  -232.45494  -215.44672     0.00000     0.00000   -40.64629
  Hartree    14.68512    16.95952    23.23609    -0.00000    -0.00000   -10.79502
  E(xc)     -60.58190   -60.71702   -60.78102    -0.00000    -0.00000    -0.17206
  Local      -9.19241   -20.07292   -41.33648    -0.00000    -0.00000    48.71925
  n-local   -11.60239   -13.41580   -16.13850    -0.07816    -0.02242     0.09623
  augment    -1.43327    -1.41601    -1.40488     0.00002     0.00001     0.00815
  Kinetic   237.82725   255.23771   276.00455     0.58768     0.14428     3.68021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.32969     1.44837    21.46085    -0.00000    -0.00000     0.89048
  in kB   -1071.27024   101.21506  1499.72905    -0.00000    -0.00000    62.22832
  external pressure =      176.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.292E+02 -.965E+01 -.124E+01   0.309E+02 0.909E+01 0.950E+00   -.146E+01 0.429E+00 -.682E+00   0.340E-03 -.164E-03 -.439E-03
   0.292E+02 0.965E+01 0.124E+01   -.309E+02 -.909E+01 -.950E+00   0.146E+01 -.429E+00 0.682E+00   -.340E-03 0.164E-03 0.439E-03
   -.292E+02 0.965E+01 -.124E+01   0.309E+02 -.909E+01 0.950E+00   -.146E+01 -.429E+00 -.682E+00   0.340E-03 0.164E-03 -.439E-03
   0.292E+02 -.965E+01 0.124E+01   -.309E+02 0.909E+01 -.950E+00   0.146E+01 0.429E+00 0.682E+00   -.340E-03 -.164E-03 0.439E-03
 -----------------------------------------------------------------------------------------------
   0.746E-11 -.182E-10 0.492E-11   -.355E-14 0.711E-14 -.366E-14   0.000E+00 0.000E+00 0.000E+00   0.284E-13 0.516E-15 0.333E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45130      1.79088      0.46223         0.239052     -0.132679     -0.970388
      0.80696      0.38849      4.20884        -0.239052      0.132679      0.970388
      1.70956      0.38849      3.04313         0.239052      0.132679     -0.970388
     -0.45130      1.79088      1.62794        -0.239052     -0.132679      0.970388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.07081197 eV

  energy  without entropy=      -33.07081197  energy(sigma->0) =      -33.07081197
 
 d Force = 0.4725264E-02[ 0.451E-02, 0.494E-02]  d Energy = 0.4725463E-02-0.199E-06
 d Force = 0.1929933E-01[ 0.188E-01, 0.198E-01]  d Ewald  = 0.1929866E-01 0.668E-06


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


    POTLOK:  cpu time    0.0312: real time    0.0312


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




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


    WAVPRE:  cpu time    0.0065: real time    0.0065
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0036: real time    0.0036
     LOOP+:  cpu time    1.1697: real time    1.1703


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0272: real time    0.0272
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1924: real time    0.1924
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0183: real time    0.0183
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2418: real time    0.2419

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8115634E-02  (-0.4886891E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706594 magnetization 

 Broyden mixing:
  rms(total) = 0.41000E-02    rms(broyden)= 0.40951E-02
  rms(prec ) = 0.73841E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.29666557
  -Hartree energ DENC   =       -54.86954838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26100297
  PAW double counting   =      1491.50301506    -1494.18935405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.58365547
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07892754 eV

  energy without entropy =      -33.07892754  energy(sigma->0) =      -33.07892754


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0278: real time    0.0278
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.1944: real time    0.1944
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2472: real time    0.2472

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4105478E-04  (-0.6476627E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706974 magnetization 

 Broyden mixing:
  rms(total) = 0.27458E-02    rms(broyden)= 0.27455E-02
  rms(prec ) = 0.51417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7032
  1.7032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.29666557
  -Hartree energ DENC   =       -54.86759977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26089270
  PAW double counting   =      1491.08934621    -1493.77551426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.58160515
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07896860 eV

  energy without entropy =      -33.07896860  energy(sigma->0) =      -33.07896860


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0279: real time    0.0279
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.2203: real time    0.2207
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0259: real time    0.0260
    MIXING:  cpu time    0.0011: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.2786: real time    0.2791

 eigenvalue-minimisations  :   484
 total energy-change (2. order) : 0.1467513E-04  (-0.3382457E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706985 magnetization 

 Broyden mixing:
  rms(total) = 0.28044E-03    rms(broyden)= 0.28030E-03
  rms(prec ) = 0.58108E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6316
  0.9833  2.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.29666557
  -Hartree energ DENC   =       -54.86563911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26076036
  PAW double counting   =      1491.02679951    -1493.71293264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.57975657
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07895392 eV

  energy without entropy =      -33.07895392  energy(sigma->0) =      -33.07895392


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0281: real time    0.0281
    SETDIJ:  cpu time    0.0033: real time    0.0034
     EDDAV:  cpu time    0.1824: real time    0.1825
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2139: real time    0.2141

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.2452962E-06  (-0.4536456E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.29666557
  -Hartree energ DENC   =       -54.86610954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26079177
  PAW double counting   =      1491.03740085    -1493.72353929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.58020066
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.07895417 eV

  energy without entropy =      -33.07895417  energy(sigma->0) =      -33.07895417


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6300       2 -45.6300       3 -45.6300       4 -45.6300
 
 
 
 E-fermi :  11.0743     XC(G=0): -13.2281     alpha+bet :-17.4857

 Fermi energy:        11.0743320500

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5601      2.00000
      2      -5.8095      2.00000
      3      -0.7300      2.00000
      4       2.0200      2.00000
      5       3.7373      2.00000
      6       6.1096      2.00000
      7       7.4733      2.00000
      8       9.5385      2.00000
      9      12.9967      0.00000
     10      14.6354      0.00000
     11      17.4731      0.00000
     12      19.3531      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6902      2.00000
      2      -4.1270      2.00000
      3      -2.3498      2.00000
      4       0.0487      2.00000
      5       1.3483      2.00000
      6       2.0569      2.00000
      7       6.0480      2.00000
      8       7.4739      2.00000
      9      14.6942      0.00000
     10      16.1531      0.00000
     11      16.4183      0.00000
     12      19.4622      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1364      2.00000
      2      -7.5069      2.00000
      3      -0.6630      2.00000
      4       2.1645      2.00000
      5       3.2206      2.00000
      6       4.6868      2.00000
      7       5.9490      2.00000
      8       6.4146      2.00000
      9      13.4824      0.00000
     10      16.4098      0.00000
     11      17.5766      0.00000
     12      18.7242      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7732      2.00000
      2      -8.0271      2.00000
      3       1.0270      2.00000
      4       3.8412      2.00000
      5       5.4912      2.00000
      6       7.0395      2.00000
      7       7.8366      2.00000
      8       8.7841      2.00000
      9      14.2439      0.00000
     10      14.4516      0.00000
     11      16.8889      0.00000
     12      18.0349      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0541      2.00000
      2      -4.2929      2.00000
      3      -2.3103      2.00000
      4       0.2395      2.00000
      5       2.0072      2.00000
      6       3.0607      2.00000
      7       3.6590      2.00000
      8       6.8099      2.00000
      9      12.4778      0.00000
     10      15.3608      0.00000
     11      18.0223      0.00000
     12      20.5810      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1822      2.00000
      2      -5.0410      2.00000
      3      -2.1510      2.00000
      4      -0.5114      2.00000
      5       1.6075      2.00000
      6       2.6212      2.00000
      7       3.9237      2.00000
      8       5.9151      2.00000
      9      14.3277      0.00000
     10      16.6044      0.00000
     11      19.6803      0.00000
     12      20.5171      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5560      2.00000
      2      -6.8423      2.00000
      3      -2.4017      2.00000
      4       2.0327      2.00000
      5       3.2202      2.00000
      6       4.0715      2.00000
      7       6.3102      2.00000
      8       6.9296      2.00000
      9      13.1652      0.00000
     10      15.3903      0.00000
     11      15.9826      0.00000
     12      19.4080      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5796      2.00000
      2      -5.9405      2.00000
      3      -0.6158      2.00000
      4       1.0329      2.00000
      5       2.9455      2.00000
      6       4.0033      2.00000
      7       5.5642      2.00000
      8       7.3646      2.00000
      9      14.0087      0.00000
     10      15.3531      0.00000
     11      17.0421      0.00000
     12      18.9850      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0949      2.00000
      2      -4.5494      2.00000
      3      -1.1907      2.00000
      4       1.0443      2.00000
      5       1.8753      2.00000
      6       4.6450      2.00000
      7       4.9297      2.00000
      8       8.0431      2.00000
      9      12.8706      0.00000
     10      15.2580      0.00000
     11      18.7543      0.00000
     12      19.3053      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9688      2.00000
      2      -3.3807      2.00000
      3      -2.1677      2.00000
      4      -0.2687      2.00000
      5       0.8817      2.00000
      6       3.7728      2.00000
      7       6.8337      2.00000
      8       8.6444      2.00000
      9      13.9020      0.00000
     10      15.1945      0.00000
     11      17.3643      0.00000
     12      19.6840      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5407      2.00000
      2      -3.6254      2.00000
      3      -2.6112      2.00000
      4      -1.1704      2.00000
      5       0.8833      2.00000
      6       2.4275      2.00000
      7       3.2560      2.00000
      8       8.0876      2.00000
      9      14.4074      0.00000
     10      18.5872      0.00000
     11      18.8068      0.00000
     12      20.1161      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6117      2.00000
      2      -4.2997      2.00000
      3      -2.9498      2.00000
      4      -1.2261      2.00000
      5       2.9501      2.00000
      6       3.0884      2.00000
      7       5.1060      2.00000
      8       6.6176      2.00000
      9      13.8273      0.00000
     10      15.1810      0.00000
     11      16.7222      0.00000
     12      19.2788      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3094      2.00000
      2      -6.4915      2.00000
      3      -1.2007      2.00000
      4       3.9652      2.00000
      5       4.9316      2.00000
      6       7.1912      2.00000
      7       9.1750      2.00000
      8      10.6413      2.00000
      9      12.8260      0.00000
     10      13.8745      0.00000
     11      17.0040      0.00000
     12      17.9201      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6587      2.00000
      2      -3.4220      2.00000
      3      -1.9589      2.00000
      4       0.7322      2.00000
      5       1.7930      2.00000
      6       3.0080      2.00000
      7       5.4696      2.00000
      8       9.4579      2.00000
      9      15.4210      0.00000
     10      15.8884      0.00000
     11      18.9066      0.00000
     12      19.7116      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7929      2.00000
      2      -5.5235      2.00000
      3      -3.1952      2.00000
      4       0.5840      2.00000
      5       2.2077      2.00000
      6       3.5443      2.00000
      7       4.8315      2.00000
      8       7.4685      2.00000
      9      13.7735      0.00000
     10      15.8046      0.00000
     11      17.4281      0.00000
     12      20.4603      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0290      2.00000
      2      -7.3134      2.00000
      3       1.1892      2.00000
      4       2.0944      2.00000
      5       4.4059      2.00000
      6       5.3610      2.00000
      7       7.2145      2.00000
      8       8.0636      2.00000
      9      14.1361      0.00000
     10      15.1061      0.00000
     11      16.9515      0.00000
     12      18.1760      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001  -0.000   0.005
 12.548  16.663   0.001  -0.000  -0.002  -0.002  -0.000   0.007
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.001
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.194  -0.000
 -0.001  -0.002   0.001   0.000  -3.676  -0.001  -0.000   7.201
 -0.001  -0.002   7.197   0.002  -0.001 -16.192  -0.004   0.001
 -0.000  -0.000   0.002   7.194  -0.000  -0.004 -16.183  -0.000
  0.005   0.007  -0.001  -0.000   7.201   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.246  -3.192  -0.167  -0.008  -0.392  -0.023  -0.001  -0.064
 -3.192   1.515   0.093   0.013   0.246   0.010   0.001   0.035
 -0.167   0.093   1.560  -0.037  -0.124   0.129  -0.003  -0.020
 -0.008   0.013  -0.037   1.641  -0.068  -0.003   0.125  -0.011
 -0.392   0.246  -0.124  -0.068   1.434  -0.020  -0.011   0.123
 -0.023   0.010   0.129  -0.003  -0.020   0.012  -0.000  -0.002
 -0.001   0.001  -0.003   0.125  -0.011  -0.000   0.012  -0.001
 -0.064   0.035  -0.020  -0.011   0.123  -0.002  -0.001   0.012


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


    CHARGE:  cpu time    0.0188: real time    0.0188
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0224: real time    0.0224
    STRESS:  cpu time    0.0743: real time    0.0744
    FORCOR:  cpu time    0.0277: real time    0.0277
    FORHAR:  cpu time    0.0057: real time    0.0057
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.52015  -231.35773  -216.41938     0.00000     0.00000   -39.75196
  Hartree    14.67775    17.10573    23.08288    -0.00000    -0.00000   -10.69963
  E(xc)     -60.58155   -60.71325   -60.78293    -0.00000    -0.00000    -0.17000
  Local      -9.05968   -21.12009   -40.39056    -0.00000    -0.00000    47.89363
  n-local   -11.60480   -13.40581   -16.15616    -0.07759    -0.02227     0.10207
  augment    -1.43298    -1.41713    -1.40358     0.00002     0.00001     0.00721
  Kinetic   237.80037   255.07076   276.17377     0.58580     0.14523     3.58585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.39323     1.49028    21.43184    -0.00000    -0.00000     0.96716
  in kB   -1075.71060   104.14396  1497.70151    -0.00000    -0.00000    67.58746
  external pressure =      175.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.289E+02 -.974E+01 -.150E+01   0.306E+02 0.920E+01 0.131E+01   -.146E+01 0.432E+00 -.602E+00   0.658E-03 -.317E-03 -.819E-03
   0.289E+02 0.974E+01 0.150E+01   -.306E+02 -.920E+01 -.131E+01   0.146E+01 -.432E+00 0.602E+00   -.658E-03 0.317E-03 0.819E-03
   -.289E+02 0.974E+01 -.150E+01   0.306E+02 -.920E+01 0.131E+01   -.146E+01 -.432E+00 -.602E+00   0.658E-03 0.317E-03 -.819E-03
   0.289E+02 -.974E+01 0.150E+01   -.306E+02 0.920E+01 -.131E+01   0.146E+01 0.432E+00 0.602E+00   -.658E-03 -.317E-03 0.819E-03
 -----------------------------------------------------------------------------------------------
   0.821E-11 -.182E-10 0.458E-11   -.355E-14 0.533E-14 -.622E-14   -.444E-15 0.555E-16 0.333E-15   -.716E-14 -.638E-14 0.246E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45177      1.79054      0.46008         0.191762     -0.101155     -0.784453
      0.80649      0.38883      4.21100        -0.191762      0.101155      0.784453
      1.71003      0.38883      3.04098         0.191762      0.101155     -0.784453
     -0.45177      1.79054      1.63010        -0.191762     -0.101155      0.784453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.07895417 eV

  energy  without entropy=      -33.07895417  energy(sigma->0) =      -33.07895417
 
 d Force = 0.8143545E-02[ 0.727E-02, 0.901E-02]  d Energy = 0.8142199E-02 0.135E-05
 d Force = 0.3572687E-01[ 0.338E-01, 0.376E-01]  d Ewald  = 0.3572152E-01 0.534E-05


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


    POTLOK:  cpu time    0.0386: real time    0.0386


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




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


    WAVPRE:  cpu time    0.0063: real time    0.0063
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0035: real time    0.0035
     LOOP+:  cpu time    1.1864: real time    1.1873


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0350
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.1824: real time    0.1825
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0182: real time    0.0182
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2403: real time    0.2405

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1100485E-01  (-0.1948804E-01)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3706291 magnetization 

 Broyden mixing:
  rms(total) = 0.80884E-02    rms(broyden)= 0.80783E-02
  rms(prec ) = 0.14579E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.35682875
  -Hartree energ DENC   =       -54.84612341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25995046
  PAW double counting   =      1491.09511737    -1493.78124578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.61020438
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.08995877 eV

  energy without entropy =      -33.08995877  energy(sigma->0) =      -33.08995877


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0267: real time    0.0267
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1864: real time    0.1865
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0181: real time    0.0181
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2350: real time    0.2351

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1650493E-03  (-0.2565535E-03)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3707149 magnetization 

 Broyden mixing:
  rms(total) = 0.54267E-02    rms(broyden)= 0.54261E-02
  rms(prec ) = 0.10156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7028
  1.7028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.35682875
  -Hartree energ DENC   =       -54.84242479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25973928
  PAW double counting   =      1490.35434822    -1493.04015504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.60623031
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09012382 eV

  energy without entropy =      -33.09012382  energy(sigma->0) =      -33.09012382


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0261: real time    0.0261
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1812: real time    0.1812
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2288: real time    0.2288

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.5597103E-04  (-0.1317041E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3707120 magnetization 

 Broyden mixing:
  rms(total) = 0.55860E-03    rms(broyden)= 0.55831E-03
  rms(prec ) = 0.11291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6343
  0.9788  2.2898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.35682875
  -Hartree energ DENC   =       -54.83977838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25957364
  PAW double counting   =      1490.25962599    -1492.94545280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.60382549
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09006785 eV

  energy without entropy =      -33.09006785  energy(sigma->0) =      -33.09006785


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1812: real time    0.1812
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0178: real time    0.0178
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2283: real time    0.2283

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.9991406E-06  (-0.1756364E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3707158 magnetization 

 Broyden mixing:
  rms(total) = 0.45830E-03    rms(broyden)= 0.45829E-03
  rms(prec ) = 0.65749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5618
  2.3308  1.1773  1.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.35682875
  -Hartree energ DENC   =       -54.84052649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25962204
  PAW double counting   =      1490.28676822    -1492.97259591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.60452508
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09006885 eV

  energy without entropy =      -33.09006885  energy(sigma->0) =      -33.09006885


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




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1396: real time    0.1396
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1681: real time    0.1681

 eigenvalue-minimisations  :   328
 total energy-change (2. order) : 0.1350280E-06  (-0.2385877E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3707158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.35682875
  -Hartree energ DENC   =       -54.84071719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25962875
  PAW double counting   =      1490.40807095    -1493.09387402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.60468458
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09006871 eV

  energy without entropy =      -33.09006871  energy(sigma->0) =      -33.09006871


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6285       2 -45.6285       3 -45.6285       4 -45.6285
 
 
 
 E-fermi :  11.1409     XC(G=0): -13.2278     alpha+bet :-17.4857

 Fermi energy:        11.1409210719

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5575      2.00000
      2      -5.8030      2.00000
      3      -0.6980      2.00000
      4       1.9883      2.00000
      5       3.7228      2.00000
      6       6.1165      2.00000
      7       7.4763      2.00000
      8       9.5309      2.00000
      9      13.0184      0.00000
     10      14.6615      0.00000
     11      17.4434      0.00000
     12      19.3271      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6849      2.00000
      2      -4.1118      2.00000
      3      -2.3669      2.00000
      4       0.0478      2.00000
      5       1.3741      2.00000
      6       2.0314      2.00000
      7       6.0452      2.00000
      8       7.4659      2.00000
      9      14.7372      0.00000
     10      16.2029      0.00000
     11      16.4313      0.00000
     12      19.4073      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1287      2.00000
      2      -7.5048      2.00000
      3      -0.6689      2.00000
      4       2.1489      2.00000
      5       3.2726      2.00000
      6       4.6582      2.00000
      7       5.9793      2.00000
      8       6.3769      2.00000
      9      13.4911      0.00000
     10      16.4487      0.00000
     11      17.5887      0.00000
     12      18.6960      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7695      2.00000
      2      -8.0233      2.00000
      3       1.0696      2.00000
      4       3.8264      2.00000
      5       5.4456      2.00000
      6       7.0457      2.00000
      7       7.8632      2.00000
      8       8.7844      2.00000
      9      14.2247      0.00000
     10      14.4350      0.00000
     11      16.8946      0.00000
     12      17.9983      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0466      2.00000
      2      -4.2843      2.00000
      3      -2.3238      2.00000
      4       0.2058      2.00000
      5       2.0231      2.00000
      6       3.0749      2.00000
      7       3.6852      2.00000
      8       6.7780      2.00000
      9      12.5151      0.00000
     10      15.3556      0.00000
     11      18.1418      0.00000
     12      20.5137      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1742      2.00000
      2      -5.0279      2.00000
      3      -2.1682      2.00000
      4      -0.5323      2.00000
      5       1.6074      2.00000
      6       2.6583      2.00000
      7       3.9058      2.00000
      8       5.9069      2.00000
      9      14.4227      0.00000
     10      16.6319      0.00000
     11      19.6916      0.00000
     12      20.4392      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5463      2.00000
      2      -6.8407      2.00000
      3      -2.4119      2.00000
      4       2.0521      2.00000
      5       3.2261      2.00000
      6       4.0440      2.00000
      7       6.3319      2.00000
      8       6.9244      2.00000
      9      13.1762      0.00000
     10      15.3662      0.00000
     11      15.9570      0.00000
     12      19.4796      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5748      2.00000
      2      -5.9355      2.00000
      3      -0.6243      2.00000
      4       1.0306      2.00000
      5       2.9524      2.00000
      6       3.9833      2.00000
      7       5.5678      2.00000
      8       7.4097      2.00000
      9      14.0149      0.00000
     10      15.3434      0.00000
     11      17.0515      0.00000
     12      18.8822      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0917      2.00000
      2      -4.5389      2.00000
      3      -1.1956      2.00000
      4       1.0512      2.00000
      5       1.8568      2.00000
      6       4.6237      2.00000
      7       4.9621      2.00000
      8       8.0302      2.00000
      9      12.9033      0.00000
     10      15.2767      0.00000
     11      18.7384      0.00000
     12      19.3621      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9652      2.00000
      2      -3.3636      2.00000
      3      -2.1754      2.00000
      4      -0.2637      2.00000
      5       0.8882      2.00000
      6       3.7418      2.00000
      7       6.8140      2.00000
      8       8.6731      2.00000
      9      13.8918      0.00000
     10      15.2272      0.00000
     11      17.4045      0.00000
     12      19.6592      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5296      2.00000
      2      -3.6141      2.00000
      3      -2.6268      2.00000
      4      -1.1732      2.00000
      5       0.8639      2.00000
      6       2.4201      2.00000
      7       3.2655      2.00000
      8       8.1389      2.00000
      9      14.4363      0.00000
     10      18.5670      0.00000
     11      18.7616      0.00000
     12      20.1597      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.6010      2.00000
      2      -4.2849      2.00000
      3      -2.9727      2.00000
      4      -1.2450      2.00000
      5       2.9337      2.00000
      6       3.1043      2.00000
      7       5.1192      2.00000
      8       6.6606      2.00000
      9      13.8332      0.00000
     10      15.1717      0.00000
     11      16.6941      0.00000
     12      19.2314      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3068      2.00000
      2      -6.4856      2.00000
      3      -1.1710      2.00000
      4       3.9319      2.00000
      5       4.9071      2.00000
      6       7.2461      2.00000
      7       9.1334      2.00000
      8      10.6387      2.00000
      9      12.8450      0.00000
     10      13.9056      0.00000
     11      16.9635      0.00000
     12      17.9041      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6555      2.00000
      2      -3.4194      2.00000
      3      -1.9261      2.00000
      4       0.7134      2.00000
      5       1.7962      2.00000
      6       2.9890      2.00000
      7       5.4306      2.00000
      8       9.5116      2.00000
      9      15.4377      0.00000
     10      15.9150      0.00000
     11      18.9391      0.00000
     12      19.6407      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7804      2.00000
      2      -5.5214      2.00000
      3      -3.2081      2.00000
      4       0.5895      2.00000
      5       2.2078      2.00000
      6       3.5270      2.00000
      7       4.8269      2.00000
      8       7.5127      2.00000
      9      13.7980      0.00000
     10      15.7711      0.00000
     11      17.3828      0.00000
     12      20.4982      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0252      2.00000
      2      -7.3095      2.00000
      3       1.2276      2.00000
      4       2.0835      2.00000
      5       4.3620      2.00000
      6       5.3488      2.00000
      7       7.2456      2.00000
      8       8.0816      2.00000
      9      14.1299      0.00000
     10      15.0924      0.00000
     11      16.9717      0.00000
     12      18.1346      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.000   0.005
 12.548  16.662   0.001  -0.000  -0.002  -0.002   0.000   0.007
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193  -0.000
 -0.001  -0.002   0.001   0.000  -3.676  -0.002  -0.000   7.200
 -0.001  -0.002   7.197   0.002  -0.002 -16.192  -0.004   0.001
  0.000   0.000   0.002   7.193  -0.000  -0.004 -16.183  -0.000
  0.005   0.007  -0.002  -0.000   7.200   0.001  -0.000 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.244  -3.191  -0.171  -0.022  -0.384  -0.023  -0.003  -0.063
 -3.191   1.515   0.096   0.020   0.241   0.011   0.002   0.034
 -0.171   0.096   1.566  -0.037  -0.126   0.130  -0.003  -0.020
 -0.022   0.020  -0.037   1.636  -0.062  -0.003   0.124  -0.010
 -0.384   0.241  -0.126  -0.062   1.432  -0.020  -0.010   0.122
 -0.023   0.011   0.130  -0.003  -0.020   0.013  -0.000  -0.003
 -0.003   0.002  -0.003   0.124  -0.010  -0.000   0.012  -0.001
 -0.063   0.034  -0.020  -0.010   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0176: real time    0.0176
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0706: real time    0.0707
    FORCOR:  cpu time    0.0259: real time    0.0259
    FORHAR:  cpu time    0.0056: real time    0.0056
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.82306  -229.16163  -218.37270     0.00000     0.00000   -37.98012
  Hartree    14.66511    17.39949    22.77618    -0.00000    -0.00000   -10.50947
  E(xc)     -60.58114   -60.70603   -60.78690    -0.00000    -0.00000    -0.16594
  Local      -8.80823   -23.21724   -38.48847    -0.00000    -0.00000    46.25311
  n-local   -11.60950   -13.38469   -16.19096    -0.07647    -0.02196     0.11424
  augment    -1.43249    -1.41943    -1.40105     0.00002     0.00000     0.00542
  Kinetic   237.75527   254.73874   276.51346     0.58209     0.14703     3.39422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.50623     1.57703    21.37738    -0.00000    -0.00000     1.11145
  in kB   -1083.60722   110.20592  1493.89572    -0.00000    -0.00000    77.67040
  external pressure =      173.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.285E+02 -.990E+01 -.200E+01   0.301E+02 0.942E+01 0.202E+01   -.147E+01 0.439E+00 -.443E+00   0.115E-03 -.460E-04 -.373E-03
   0.285E+02 0.990E+01 0.200E+01   -.301E+02 -.942E+01 -.202E+01   0.147E+01 -.439E+00 0.443E+00   -.115E-03 0.460E-04 0.373E-03
   -.285E+02 0.990E+01 -.200E+01   0.301E+02 -.942E+01 0.202E+01   -.147E+01 -.439E+00 -.443E+00   0.115E-03 0.460E-04 -.373E-03
   0.285E+02 -.990E+01 0.200E+01   -.301E+02 0.942E+01 -.202E+01   0.147E+01 0.439E+00 0.443E+00   -.115E-03 -.460E-04 0.373E-03
 -----------------------------------------------------------------------------------------------
   0.911E-11 -.176E-10 0.744E-11   0.355E-14 0.533E-14 -.400E-14   0.000E+00 0.000E+00 -.555E-16   -.949E-14 -.244E-15 -.159E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45271      1.78986      0.45576         0.102908     -0.037368     -0.417937
      0.80555      0.38951      4.21532        -0.102908      0.037368      0.417937
      1.71097      0.38951      3.03666         0.102908      0.037368     -0.417937
     -0.45271      1.78986      1.63442        -0.102908     -0.037368      0.417937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09006871 eV

  energy  without entropy=      -33.09006871  energy(sigma->0) =      -33.09006871
 
 d Force = 0.1112923E-01[ 0.771E-02, 0.145E-01]  d Energy = 0.1111455E-01 0.147E-04
 d Force = 0.6020702E-01[ 0.528E-01, 0.676E-01]  d Ewald  = 0.6016318E-01 0.438E-04


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


    POTLOK:  cpu time    0.0276: real time    0.0276


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0035: real time    0.0035
     LOOP+:  cpu time    1.2861: real time    1.2864


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1693: real time    0.1694
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2156: real time    0.2157

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1646229E-02  (-0.7749799E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3705649 magnetization 

 Broyden mixing:
  rms(total) = 0.15764E-01    rms(broyden)= 0.15743E-01
  rms(prec ) = 0.28550E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43383643
  -Hartree energ DENC   =       -54.80859881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25841794
  PAW double counting   =      1490.43702807    -1493.12282620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64913340
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09171508 eV

  energy without entropy =      -33.09171508  energy(sigma->0) =      -33.09171508


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0252: real time    0.0252
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1816: real time    0.1816
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2280: real time    0.2280

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6603326E-03  (-0.1009111E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707731 magnetization 

 Broyden mixing:
  rms(total) = 0.10632E-01    rms(broyden)= 0.10631E-01
  rms(prec ) = 0.19916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7214
  1.7214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43383643
  -Hartree energ DENC   =       -54.80168280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25801029
  PAW double counting   =      1489.29019496    -1491.97541997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64139157
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09237541 eV

  energy without entropy =      -33.09237541  energy(sigma->0) =      -33.09237541


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1755: real time    0.1755
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2216: real time    0.2216

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2117887E-03  (-0.5098105E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707519 magnetization 

 Broyden mixing:
  rms(total) = 0.11231E-02    rms(broyden)= 0.11226E-02
  rms(prec ) = 0.22817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6352
  0.9780  2.2925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43383643
  -Hartree energ DENC   =       -54.80117125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25806020
  PAW double counting   =      1489.24844688    -1491.93404685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64141687
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09216362 eV

  energy without entropy =      -33.09216362  energy(sigma->0) =      -33.09216362


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0250: real time    0.0250
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1811: real time    0.1811
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2272: real time    0.2272

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3437823E-05  (-0.6673405E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707581 magnetization 

 Broyden mixing:
  rms(total) = 0.89930E-03    rms(broyden)= 0.89927E-03
  rms(prec ) = 0.12954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6187
  2.3641  1.2460  1.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43383643
  -Hartree energ DENC   =       -54.80206718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25810905
  PAW double counting   =      1489.31154781    -1491.99712106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64223378
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09216706 eV

  energy without entropy =      -33.09216706  energy(sigma->0) =      -33.09216706


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




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1476: real time    0.1476
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1753: real time    0.1753

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.3877769E-06  (-0.9502010E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707581 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43383643
  -Hartree energ DENC   =       -54.80213678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25809719
  PAW double counting   =      1489.56138049    -1492.24689643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64225833
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09216667 eV

  energy without entropy =      -33.09216667  energy(sigma->0) =      -33.09216667


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6271       2 -45.6271       3 -45.6271       4 -45.6271
 
 
 
 E-fermi :  11.1732     XC(G=0): -13.2270     alpha+bet :-17.4857

 Fermi energy:        11.1732277943

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5534      2.00000
      2      -5.7931      2.00000
      3      -0.6337      2.00000
      4       1.9233      2.00000
      5       3.6883      2.00000
      6       6.1186      2.00000
      7       7.4898      2.00000
      8       9.5263      2.00000
      9      13.0576      0.00000
     10      14.7061      0.00000
     11      17.3760      0.00000
     12      19.2559      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6763      2.00000
      2      -4.0856      2.00000
      3      -2.4021      2.00000
      4       0.0438      2.00000
      5       1.4282      2.00000
      6       1.9787      2.00000
      7       6.0294      2.00000
      8       7.4650      2.00000
      9      14.8107      0.00000
     10      16.2773      0.00000
     11      16.4729      0.00000
     12      19.3014      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1151      2.00000
      2      -7.5024      2.00000
      3      -0.6827      2.00000
      4       2.1102      2.00000
      5       3.3779      2.00000
      6       4.6025      2.00000
      7       6.0355      2.00000
      8       6.3092      2.00000
      9      13.5010      0.00000
     10      16.5175      0.00000
     11      17.5985      0.00000
     12      18.6592      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7634      2.00000
      2      -8.0173      2.00000
      3       1.1530      2.00000
      4       3.7897      2.00000
      5       5.3509      2.00000
      6       7.0532      2.00000
      7       7.9235      2.00000
      8       8.7849      2.00000
      9      14.1844      0.00000
     10      14.4022      0.00000
     11      16.8986      0.00000
     12      17.9193      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0340      2.00000
      2      -4.2715      2.00000
      3      -2.3515      2.00000
      4       0.1371      2.00000
      5       2.0538      2.00000
      6       3.1036      2.00000
      7       3.7384      2.00000
      8       6.7201      2.00000
      9      12.5860      0.00000
     10      15.3407      0.00000
     11      18.3793      0.00000
     12      20.3537      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1612      2.00000
      2      -5.0044      2.00000
      3      -2.2034      2.00000
      4      -0.5753      2.00000
      5       1.5991      2.00000
      6       2.7396      2.00000
      7       3.8667      2.00000
      8       5.8988      2.00000
      9      14.6095      0.00000
     10      16.6722      0.00000
     11      19.7041      0.00000
     12      20.2845      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5291      2.00000
      2      -6.8395      2.00000
      3      -2.4335      2.00000
      4       2.0784      2.00000
      5       3.2433      2.00000
      6       3.9919      2.00000
      7       6.3640      2.00000
      8       6.9271      2.00000
      9      13.1916      0.00000
     10      15.3072      0.00000
     11      15.9134      0.00000
     12      19.6223      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5671      2.00000
      2      -5.9281      2.00000
      3      -0.6445      2.00000
      4       1.0212      2.00000
      5       2.9693      2.00000
      6       3.9436      2.00000
      7       5.5741      2.00000
      8       7.5039      2.00000
      9      14.0242      0.00000
     10      15.3231      0.00000
     11      17.0574      0.00000
     12      18.6721      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0868      2.00000
      2      -4.5221      2.00000
      3      -1.2075      2.00000
      4       1.0673      2.00000
      5       1.8161      2.00000
      6       4.5778      2.00000
      7       5.0268      2.00000
      8       8.0134      2.00000
      9      12.9650      0.00000
     10      15.3071      0.00000
     11      18.6447      0.00000
     12      19.5232      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9594      2.00000
      2      -3.3373      2.00000
      3      -2.1894      2.00000
      4      -0.2518      2.00000
      5       0.9003      2.00000
      6       3.6772      2.00000
      7       6.7694      2.00000
      8       8.7411      2.00000
      9      13.8672      0.00000
     10      15.2883      0.00000
     11      17.4637      0.00000
     12      19.6165      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5100      2.00000
      2      -3.5967      2.00000
      3      -2.6583      2.00000
      4      -1.1796      2.00000
      5       0.8237      2.00000
      6       2.4037      2.00000
      7       3.2890      2.00000
      8       8.2454      2.00000
      9      14.4890      0.00000
     10      18.4802      0.00000
     11      18.6852      0.00000
     12      20.2447      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5823      2.00000
      2      -4.2594      2.00000
      3      -3.0191      2.00000
      4      -1.2839      2.00000
      5       2.8999      2.00000
      6       3.1349      2.00000
      7       5.1488      2.00000
      8       6.7495      2.00000
      9      13.8422      0.00000
     10      15.1527      0.00000
     11      16.6244      0.00000
     12      19.1091      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3028      2.00000
      2      -6.4762      2.00000
      3      -1.1117      2.00000
      4       3.8623      2.00000
      5       4.8533      2.00000
      6       7.3450      2.00000
      7       9.0566      2.00000
      8      10.6434      2.00000
      9      12.8784      0.00000
     10      13.9610      0.00000
     11      16.8738      0.00000
     12      17.8723      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6506      2.00000
      2      -3.4220      2.00000
      3      -1.8560      2.00000
      4       0.6750      2.00000
      5       1.7983      2.00000
      6       2.9501      2.00000
      7       5.3530      2.00000
      8       9.6244      2.00000
      9      15.4591      0.00000
     10      15.9686      0.00000
     11      18.9529      0.00000
     12      19.5331      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7580      2.00000
      2      -5.5200      2.00000
      3      -3.2344      2.00000
      4       0.5954      2.00000
      5       2.2051      2.00000
      6       3.4978      2.00000
      7       4.8171      2.00000
      8       7.6040      2.00000
      9      13.8408      0.00000
     10      15.6991      0.00000
     11      17.2915      0.00000
     12      20.5578      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0189      2.00000
      2      -7.3037      2.00000
      3       1.2986      2.00000
      4       2.0615      2.00000
      5       4.2719      2.00000
      6       5.3237      2.00000
      7       7.3027      2.00000
      8       8.1250      2.00000
      9      14.1150      0.00000
     10      15.0639      0.00000
     11      17.0031      0.00000
     12      18.0384      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.001   0.005
 12.548  16.662   0.001  -0.000  -0.001  -0.001   0.002   0.006
  0.001   0.001  -3.675  -0.001   0.001   7.198   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193   0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.002   0.000   7.200
 -0.001  -0.001   7.198   0.002  -0.002 -16.193  -0.004   0.001
  0.001   0.002   0.002   7.193   0.000  -0.004 -16.182  -0.001
  0.005   0.006  -0.002   0.000   7.200   0.001  -0.001 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.241  -3.189  -0.178  -0.049  -0.368  -0.024  -0.007  -0.061
 -3.189   1.513   0.099   0.032   0.231   0.011   0.004   0.033
 -0.178   0.099   1.577  -0.037  -0.131   0.132  -0.003  -0.021
 -0.049   0.032  -0.037   1.626  -0.049  -0.003   0.122  -0.008
 -0.368   0.231  -0.131  -0.049   1.429  -0.021  -0.008   0.122
 -0.024   0.011   0.132  -0.003  -0.021   0.013  -0.000  -0.003
 -0.007   0.004  -0.003   0.122  -0.008  -0.000   0.012  -0.001
 -0.061   0.033  -0.021  -0.008   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0176: real time    0.0176
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0724: real time    0.0724
    FORCOR:  cpu time    0.0267: real time    0.0267
    FORHAR:  cpu time    0.0056: real time    0.0056
    MIXING:  cpu time    0.0014: real time    0.0014
    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    57.32782    57.32782    57.32782
  Ewald    -243.36098  -224.76551  -222.30791     0.00000     0.00000   -34.50559
  Hartree    14.64715    17.99053    22.16453    -0.00000     0.00000   -10.13194
  E(xc)     -60.58126   -60.69245   -60.79560    -0.00000    -0.00000    -0.15791
  Local      -8.35721   -27.41636   -34.65370    -0.00000    -0.00000    43.01657
  n-local   -11.61810   -13.33816   -16.25757    -0.07431    -0.02133     0.13998
  augment    -1.43183    -1.42423    -1.39632     0.00002     0.00000     0.00209
  Kinetic   237.69924   254.08638   277.19313     0.57479     0.15044     3.00219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.67518     1.76802    21.27439    -0.00000    -0.00000     1.36539
  in kB   -1095.41404   123.55257  1486.69834    -0.00000    -0.00000    95.41627
  external pressure =      171.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.276E+02 -.102E+02 -.294E+01   0.291E+02 0.987E+01 0.337E+01   -.147E+01 0.453E+00 -.132E+00   0.178E-03 -.693E-04 -.742E-03
   0.276E+02 0.102E+02 0.294E+01   -.291E+02 -.987E+01 -.337E+01   0.147E+01 -.453E+00 0.132E+00   -.178E-03 0.693E-04 0.742E-03
   -.276E+02 0.102E+02 -.294E+01   0.291E+02 -.987E+01 0.337E+01   -.147E+01 -.453E+00 -.132E+00   0.178E-03 0.693E-04 -.742E-03
   0.276E+02 -.102E+02 0.294E+01   -.291E+02 0.987E+01 -.337E+01   0.147E+01 0.453E+00 0.132E+00   -.178E-03 -.693E-04 0.742E-03
 -----------------------------------------------------------------------------------------------
   0.879E-11 -.178E-10 0.705E-11   -.355E-14 0.711E-14 0.577E-14   -.444E-15 0.000E+00 -.278E-16   0.310E-14 0.376E-14 -.231E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45460      1.78850      0.44712        -0.053230      0.093548      0.292270
      0.80366      0.39087      4.22396         0.053230     -0.093548     -0.292270
      1.71286      0.39087      3.02802        -0.053230     -0.093548      0.292270
     -0.45460      1.78850      1.64306         0.053230      0.093548     -0.292270
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09216667 eV

  energy  without entropy=      -33.09216667  energy(sigma->0) =      -33.09216667
 
 d Force = 0.2205666E-02[-0.110E-01, 0.154E-01]  d Energy = 0.2097958E-02 0.108E-03
 d Force = 0.7734898E-01[ 0.492E-01, 0.106E+00]  d Ewald  = 0.7700768E-01 0.341E-03


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


    POTLOK:  cpu time    0.0347: real time    0.0347


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




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


    WAVPRE:  cpu time    0.0067: real time    0.0067
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0034: real time    0.0034
     LOOP+:  cpu time    1.2640: real time    1.2643


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1658: real time    0.1658
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2134: real time    0.2135

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2257266E-02  (-0.1341234E-01)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707820 magnetization 

 Broyden mixing:
  rms(total) = 0.65692E-02    rms(broyden)= 0.65607E-02
  rms(prec ) = 0.11859E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.40859919
  -Hartree energ DENC   =       -54.81256889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25840922
  PAW double counting   =      1489.60433821    -1492.28984506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.62487442
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09442433 eV

  energy without entropy =      -33.09442433  energy(sigma->0) =      -33.09442433


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0257: real time    0.0257
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.1842: real time    0.1844
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0220: real time    0.0220
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2359: real time    0.2361

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1102706E-03  (-0.1704081E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707380 magnetization 

 Broyden mixing:
  rms(total) = 0.43854E-02    rms(broyden)= 0.43848E-02
  rms(prec ) = 0.82016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6263
  1.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.40859919
  -Hartree energ DENC   =       -54.81420814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25846304
  PAW double counting   =      1490.20894070    -1492.89455523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.62645727
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09453460 eV

  energy without entropy =      -33.09453460  energy(sigma->0) =      -33.09453460


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0028
     EDDAV:  cpu time    0.1636: real time    0.1636
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0169: real time    0.0169
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2100: real time    0.2101

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.3559285E-04  (-0.8211725E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707427 magnetization 

 Broyden mixing:
  rms(total) = 0.44833E-03    rms(broyden)= 0.44807E-03
  rms(prec ) = 0.82621E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  0.9825  2.2864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.40859919
  -Hartree energ DENC   =       -54.81697288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25864977
  PAW double counting   =      1490.04887504    -1492.73443249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.62901378
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09449900 eV

  energy without entropy =      -33.09449900  energy(sigma->0) =      -33.09449900


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0256: real time    0.0256
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1796: real time    0.1797
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0180: real time    0.0180
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2271: real time    0.2272

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.8051385E-06  (-0.1091515E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707403 magnetization 

 Broyden mixing:
  rms(total) = 0.37124E-03    rms(broyden)= 0.37123E-03
  rms(prec ) = 0.53194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  2.2980  1.2081  1.2081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.40859919
  -Hartree energ DENC   =       -54.81646554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25861701
  PAW double counting   =      1490.02037662    -1492.70593112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.62853544
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09449981 eV

  energy without entropy =      -33.09449981  energy(sigma->0) =      -33.09449981


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




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0254: real time    0.0254
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1326: real time    0.1326
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1607: real time    0.1608

 eigenvalue-minimisations  :   312
 total energy-change (2. order) : 0.4721187E-07  (-0.1456978E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707403 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.40859919
  -Hartree energ DENC   =       -54.81637434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25861674
  PAW double counting   =      1489.90703984    -1492.59260969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.62845993
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09449976 eV

  energy without entropy =      -33.09449976  energy(sigma->0) =      -33.09449976


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6274       2 -45.6274       3 -45.6274       4 -45.6274
 
 
 
 E-fermi :  11.1572     XC(G=0): -13.2273     alpha+bet :-17.4857

 Fermi energy:        11.1572035244

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -5.7968      2.00000
      3      -0.6605      2.00000
      4       1.9506      2.00000
      5       3.7035      2.00000
      6       6.1195      2.00000
      7       7.4832      2.00000
      8       9.5264      2.00000
      9      13.0419      0.00000
     10      14.6887      0.00000
     11      17.4053      0.00000
     12      19.2884      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6795      2.00000
      2      -4.0959      2.00000
      3      -2.3873      2.00000
      4       0.0458      2.00000
      5       1.4053      2.00000
      6       2.0009      2.00000
      7       6.0376      2.00000
      8       7.4630      2.00000
      9      14.7821      0.00000
     10      16.2510      0.00000
     11      16.4525      0.00000
     12      19.3446      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1204      2.00000
      2      -7.5032      2.00000
      3      -0.6767      2.00000
      4       2.1274      2.00000
      5       3.3340      2.00000
      6       4.6254      2.00000
      7       6.0133      2.00000
      8       6.3357      2.00000
      9      13.4981      0.00000
     10      16.4903      0.00000
     11      17.5970      0.00000
     12      18.6710      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7658      2.00000
      2      -8.0195      2.00000
      3       1.1186      2.00000
      4       3.8061      2.00000
      5       5.3909      2.00000
      6       7.0509      2.00000
      7       7.8973      2.00000
      8       8.7847      2.00000
      9      14.2015      0.00000
     10      14.4158      0.00000
     11      16.8981      0.00000
     12      17.9529      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0389      2.00000
      2      -4.2762      2.00000
      3      -2.3399      2.00000
      4       0.1659      2.00000
      5       2.0412      2.00000
      6       3.0916      2.00000
      7       3.7162      2.00000
      8       6.7433      2.00000
      9      12.5571      0.00000
     10      15.3476      0.00000
     11      18.2807      0.00000
     12      20.4241      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1661      2.00000
      2      -5.0137      2.00000
      3      -2.1886      2.00000
      4      -0.5573      2.00000
      5       1.6038      2.00000
      6       2.7047      2.00000
      7       3.8835      2.00000
      8       5.9008      2.00000
      9      14.5322      0.00000
     10      16.6578      0.00000
     11      19.7004      0.00000
     12      20.3485      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5360      2.00000
      2      -6.8397      2.00000
      3      -2.4243      2.00000
      4       2.0694      2.00000
      5       3.2354      2.00000
      6       4.0130      2.00000
      7       6.3526      2.00000
      8       6.9237      2.00000
      9      13.1863      0.00000
     10      15.3335      0.00000
     11      15.9302      0.00000
     12      19.5630      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5700      2.00000
      2      -5.9308      2.00000
      3      -0.6356      2.00000
      4       1.0259      2.00000
      5       2.9618      2.00000
      6       3.9601      2.00000
      7       5.5716      2.00000
      8       7.4641      2.00000
      9      14.0208      0.00000
     10      15.3317      0.00000
     11      17.0571      0.00000
     12      18.7601      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0886      2.00000
      2      -4.5285      2.00000
      3      -1.2022      2.00000
      4       1.0602      2.00000
      5       1.8336      2.00000
      6       4.5972      2.00000
      7       5.0002      2.00000
      8       8.0189      2.00000
      9      12.9399      0.00000
     10      15.2955      0.00000
     11      18.6916      0.00000
     12      19.4505      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9615      2.00000
      2      -3.3471      2.00000
      3      -2.1837      2.00000
      4      -0.2570      2.00000
      5       0.8954      2.00000
      6       3.7045      2.00000
      7       6.7888      2.00000
      8       8.7111      2.00000
      9      13.8781      0.00000
     10      15.2636      0.00000
     11      17.4427      0.00000
     12      19.6328      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5177      2.00000
      2      -3.6031      2.00000
      3      -2.6452      2.00000
      4      -1.1767      2.00000
      5       0.8407      2.00000
      6       2.4108      2.00000
      7       3.2785      2.00000
      8       8.2004      2.00000
      9      14.4680      0.00000
     10      18.5242      0.00000
     11      18.7143      0.00000
     12      20.2099      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5897      2.00000
      2      -4.2694      2.00000
      3      -2.9997      2.00000
      4      -1.2675      2.00000
      5       2.9141      2.00000
      6       3.1223      2.00000
      7       5.1360      2.00000
      8       6.7120      2.00000
      9      13.8389      0.00000
     10      15.1607      0.00000
     11      16.6557      0.00000
     12      19.1641      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3043      2.00000
      2      -6.4797      2.00000
      3      -1.1363      2.00000
      4       3.8917      2.00000
      5       4.8764      2.00000
      6       7.3057      2.00000
      7       9.0875      2.00000
      8      10.6398      2.00000
      9      12.8653      0.00000
     10      13.9390      0.00000
     11      16.9124      0.00000
     12      17.8854      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6524      2.00000
      2      -3.4198      2.00000
      3      -1.8858      2.00000
      4       0.6911      2.00000
      5       1.7981      2.00000
      6       2.9664      2.00000
      7       5.3852      2.00000
      8       9.5765      2.00000
      9      15.4521      0.00000
     10      15.9462      0.00000
     11      18.9576      0.00000
     12      19.5699      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7669      2.00000
      2      -5.5202      2.00000
      3      -3.2234      2.00000
      4       0.5938      2.00000
      5       2.2067      2.00000
      6       3.5090      2.00000
      7       4.8213      2.00000
      8       7.5655      2.00000
      9      13.8240      0.00000
     10      15.7299      0.00000
     11      17.3295      0.00000
     12      20.5357      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0213      2.00000
      2      -7.3058      2.00000
      3       1.2701      2.00000
      4       2.0706      2.00000
      5       4.3097      2.00000
      6       5.3343      2.00000
      7       7.2798      2.00000
      8       8.1057      2.00000
      9      14.1216      0.00000
     10      15.0760      0.00000
     11      16.9915      0.00000
     12      18.0804      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.001   0.005
 12.548  16.662   0.001  -0.000  -0.001  -0.002   0.001   0.006
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193   0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.002   0.000   7.200
 -0.001  -0.002   7.197   0.002  -0.002 -16.193  -0.004   0.001
  0.001   0.001   0.002   7.193   0.000  -0.004 -16.182  -0.001
  0.005   0.006  -0.002   0.000   7.200   0.001  -0.001 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.242  -3.190  -0.175  -0.038  -0.375  -0.024  -0.006  -0.062
 -3.190   1.514   0.098   0.027   0.235   0.011   0.003   0.033
 -0.175   0.098   1.572  -0.037  -0.129   0.131  -0.003  -0.021
 -0.038   0.027  -0.037   1.630  -0.054  -0.003   0.123  -0.009
 -0.375   0.235  -0.129  -0.054   1.430  -0.021  -0.009   0.122
 -0.024   0.011   0.131  -0.003  -0.021   0.013  -0.000  -0.003
 -0.006   0.003  -0.003   0.123  -0.009  -0.000   0.012  -0.001
 -0.062   0.033  -0.021  -0.009   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0179: real time    0.0179
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0214: real time    0.0214
    STRESS:  cpu time    0.0711: real time    0.0711
    FORCOR:  cpu time    0.0266: real time    0.0266
    FORHAR:  cpu time    0.0056: real time    0.0056
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -243.14767  -226.59700  -220.66450     0.00000     0.00000   -35.94146
  Hartree    14.65345    17.74399    22.41890    -0.00000    -0.00000   -10.28852
  E(xc)     -60.58108   -60.69801   -60.79183    -0.00000    -0.00000    -0.16126
  Local      -8.53668   -25.66721   -36.25537    -0.00000    -0.00000    44.35668
  n-local   -11.61469   -13.35816   -16.23045    -0.07521    -0.02159     0.12913
  augment    -1.43205    -1.42219    -1.39824     0.00002     0.00000     0.00344
  Kinetic   237.71733   254.35576   276.91054     0.57784     0.14906     3.16629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.61358     1.68500    21.31687    -0.00000    -0.00000     1.26431
  in kB   -1091.10934   117.75130  1489.66741    -0.00000    -0.00000    88.35228
  external pressure =      172.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.101E+02 -.256E+01   0.295E+02 0.968E+01 0.282E+01   -.147E+01 0.447E+00 -.260E+00   -.190E-04 -.223E-05 0.145E-03
   0.280E+02 0.101E+02 0.256E+01   -.295E+02 -.968E+01 -.282E+01   0.147E+01 -.447E+00 0.260E+00   0.190E-04 0.223E-05 -.145E-03
   -.280E+02 0.101E+02 -.256E+01   0.295E+02 -.968E+01 0.282E+01   -.147E+01 -.447E+00 -.260E+00   -.190E-04 0.223E-05 0.145E-03
   0.280E+02 -.101E+02 0.256E+01   -.295E+02 0.968E+01 -.282E+01   0.147E+01 0.447E+00 0.260E+00   0.190E-04 -.223E-05 -.145E-03
 -----------------------------------------------------------------------------------------------
   0.741E-11 -.171E-10 0.487E-11   -.355E-14 0.711E-14 0.488E-14   -.222E-15 0.000E+00 -.555E-16   0.640E-14 -.564E-14 0.821E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45381      1.78907      0.45072         0.008271      0.038562      0.000288
      0.80445      0.39030      4.22036        -0.008271     -0.038562     -0.000288
      1.71207      0.39030      3.03162         0.008271     -0.038562      0.000288
     -0.45381      1.78907      1.63946        -0.008271      0.038562     -0.000288
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09449976 eV

  energy  without entropy=      -33.09449976  energy(sigma->0) =      -33.09449976
 
 d Force = 0.2325159E-02[ 0.654E-04, 0.458E-02]  d Energy = 0.2333089E-02-0.793E-05
 d Force =-0.2526188E-01[-0.301E-01,-0.205E-01]  d Ewald  =-0.2523724E-01-0.246E-04


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


    POTLOK:  cpu time    0.0275: real time    0.0275


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




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


    WAVPRE:  cpu time    0.0060: real time    0.0060
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    1.2338: real time    1.2343


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1568: real time    0.1568
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.0176: real time    0.0176
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2029: real time    0.2029

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1481523E-04  (-0.1062160E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707321 magnetization 

 Broyden mixing:
  rms(total) = 0.19945E-03    rms(broyden)= 0.19938E-03
  rms(prec ) = 0.37802E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.41516387
  -Hartree energ DENC   =       -54.81342016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25843811
  PAW double counting   =      1489.88097684    -1492.56654896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.63223645
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09451462 eV

  energy without entropy =      -33.09451462  energy(sigma->0) =      -33.09451462


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1497: real time    0.1497
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1777: real time    0.1777

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5311153E-07  (-0.1457621E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707321 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.41516387
  -Hartree energ DENC   =       -54.81314763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25841491
  PAW double counting   =      1489.84081727    -1492.52637221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.63196988
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09451468 eV

  energy without entropy =      -33.09451468  energy(sigma->0) =      -33.09451468


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6273       2 -45.6273       3 -45.6273       4 -45.6273
 
 
 
 E-fermi :  11.1567     XC(G=0): -13.2273     alpha+bet :-17.4857

 Fermi energy:        11.1567226089

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -5.7966      2.00000
      3      -0.6598      2.00000
      4       1.9513      2.00000
      5       3.7035      2.00000
      6       6.1196      2.00000
      7       7.4835      2.00000
      8       9.5259      2.00000
      9      13.0431      0.00000
     10      14.6885      0.00000
     11      17.4059      0.00000
     12      19.2882      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6792      2.00000
      2      -4.0959      2.00000
      3      -2.3866      2.00000
      4       0.0459      2.00000
      5       1.4049      2.00000
      6       2.0015      2.00000
      7       6.0380      2.00000
      8       7.4629      2.00000
      9      14.7844      0.00000
     10      16.2510      0.00000
     11      16.4527      0.00000
     12      19.3442      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1203      2.00000
      2      -7.5028      2.00000
      3      -0.6771      2.00000
      4       2.1278      2.00000
      5       3.3345      2.00000
      6       4.6256      2.00000
      7       6.0141      2.00000
      8       6.3356      2.00000
      9      13.4985      0.00000
     10      16.4914      0.00000
     11      17.5984      0.00000
     12      18.6704      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7656      2.00000
      2      -8.0193      2.00000
      3       1.1190      2.00000
      4       3.8065      2.00000
      5       5.3915      2.00000
      6       7.0513      2.00000
      7       7.8977      2.00000
      8       8.7836      2.00000
      9      14.2030      0.00000
     10      14.4172      0.00000
     11      16.8983      0.00000
     12      17.9534      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0390      2.00000
      2      -4.2752      2.00000
      3      -2.3399      2.00000
      4       0.1673      2.00000
      5       2.0411      2.00000
      6       3.0915      2.00000
      7       3.7163      2.00000
      8       6.7432      2.00000
      9      12.5573      0.00000
     10      15.3471      0.00000
     11      18.2795      0.00000
     12      20.4237      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1657      2.00000
      2      -5.0137      2.00000
      3      -2.1883      2.00000
      4      -0.5571      2.00000
      5       1.6039      2.00000
      6       2.7044      2.00000
      7       3.8840      2.00000
      8       5.9014      2.00000
      9      14.5329      0.00000
     10      16.6585      0.00000
     11      19.6995      0.00000
     12      20.3488      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5358      2.00000
      2      -6.8393      2.00000
      3      -2.4245      2.00000
      4       2.0693      2.00000
      5       3.2359      2.00000
      6       4.0140      2.00000
      7       6.3527      2.00000
      8       6.9236      2.00000
      9      13.1866      0.00000
     10      15.3340      0.00000
     11      15.9319      0.00000
     12      19.5622      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5699      2.00000
      2      -5.9306      2.00000
      3      -0.6347      2.00000
      4       1.0269      2.00000
      5       2.9619      2.00000
      6       3.9595      2.00000
      7       5.5711      2.00000
      8       7.4651      2.00000
      9      14.0208      0.00000
     10      15.3314      0.00000
     11      17.0564      0.00000
     12      18.7602      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0885      2.00000
      2      -4.5283      2.00000
      3      -1.2011      2.00000
      4       1.0607      2.00000
      5       1.8338      2.00000
      6       4.5972      2.00000
      7       5.0002      2.00000
      8       8.0188      2.00000
      9      12.9403      0.00000
     10      15.2950      0.00000
     11      18.6917      0.00000
     12      19.4492      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9613      2.00000
      2      -3.3472      2.00000
      3      -2.1827      2.00000
      4      -0.2568      2.00000
      5       0.8948      2.00000
      6       3.7051      2.00000
      7       6.7889      2.00000
      8       8.7110      2.00000
      9      13.8796      0.00000
     10      15.2650      0.00000
     11      17.4429      0.00000
     12      19.6319      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5174      2.00000
      2      -3.6027      2.00000
      3      -2.6454      2.00000
      4      -1.1763      2.00000
      5       0.8410      2.00000
      6       2.4108      2.00000
      7       3.2783      2.00000
      8       8.2013      2.00000
      9      14.4679      0.00000
     10      18.5250      0.00000
     11      18.7148      0.00000
     12      20.2095      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5898      2.00000
      2      -4.2689      2.00000
      3      -2.9990      2.00000
      4      -1.2664      2.00000
      5       2.9134      2.00000
      6       3.1221      2.00000
      7       5.1357      2.00000
      8       6.7136      2.00000
      9      13.8387      0.00000
     10      15.1605      0.00000
     11      16.6549      0.00000
     12      19.1627      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3041      2.00000
      2      -6.4795      2.00000
      3      -1.1357      2.00000
      4       3.8924      2.00000
      5       4.8764      2.00000
      6       7.3055      2.00000
      7       9.0882      2.00000
      8      10.6389      2.00000
      9      12.8670      0.00000
     10      13.9392      0.00000
     11      16.9130      0.00000
     12      17.8860      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6522      2.00000
      2      -3.4197      2.00000
      3      -1.8849      2.00000
      4       0.6911      2.00000
      5       1.7973      2.00000
      6       2.9670      2.00000
      7       5.3856      2.00000
      8       9.5768      2.00000
      9      15.4529      0.00000
     10      15.9485      0.00000
     11      18.9578      0.00000
     12      19.5691      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7667      2.00000
      2      -5.5197      2.00000
      3      -3.2237      2.00000
      4       0.5939      2.00000
      5       2.2072      2.00000
      6       3.5098      2.00000
      7       4.8205      2.00000
      8       7.5662      2.00000
      9      13.8240      0.00000
     10      15.7305      0.00000
     11      17.3311      0.00000
     12      20.5350      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0212      2.00000
      2      -7.3056      2.00000
      3       1.2706      2.00000
      4       2.0713      2.00000
      5       4.3106      2.00000
      6       5.3337      2.00000
      7       7.2799      2.00000
      8       8.1056      2.00000
      9      14.1224      0.00000
     10      15.0762      0.00000
     11      16.9913      0.00000
     12      18.0809      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.001   0.005
 12.548  16.662   0.001  -0.000  -0.001  -0.002   0.001   0.006
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193   0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.002   0.000   7.200
 -0.001  -0.002   7.197   0.002  -0.002 -16.192  -0.004   0.001
  0.001   0.001   0.002   7.193   0.000  -0.004 -16.182  -0.001
  0.005   0.006  -0.002   0.000   7.200   0.001  -0.001 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.242  -3.189  -0.174  -0.038  -0.375  -0.024  -0.006  -0.062
 -3.189   1.514   0.097   0.027   0.235   0.011   0.003   0.033
 -0.174   0.097   1.572  -0.037  -0.129   0.131  -0.003  -0.021
 -0.038   0.027  -0.037   1.630  -0.054  -0.003   0.123  -0.009
 -0.375   0.235  -0.129  -0.054   1.430  -0.021  -0.009   0.122
 -0.024   0.011   0.131  -0.003  -0.021   0.013  -0.000  -0.003
 -0.006   0.003  -0.003   0.123  -0.009  -0.000   0.012  -0.001
 -0.062   0.033  -0.021  -0.009   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0171: real time    0.0171
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0211: real time    0.0211
    STRESS:  cpu time    0.0688: real time    0.0688
    FORCOR:  cpu time    0.0258: real time    0.0258
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -243.10710  -226.64924  -220.65938     0.00000     0.00000   -35.90200
  Hartree    14.66014    17.73271    22.41986    -0.00000    -0.00000   -10.28085
  E(xc)     -60.58070   -60.69792   -60.79159    -0.00000    -0.00000    -0.16116
  Local      -8.57931   -25.61065   -36.26109    -0.00000    -0.00000    44.31422
  n-local   -11.61380   -13.35843   -16.23079    -0.07521    -0.02156     0.12874
  augment    -1.43204    -1.42209    -1.39820     0.00002     0.00000     0.00340
  Kinetic   237.70504   254.36052   276.91247     0.57787     0.14882     3.16433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.61997     1.68272    21.31910    -0.00000    -0.00000     1.26668
  in kB   -1091.55618   117.59162  1489.82283    -0.00000    -0.00000    88.51812
  external pressure =      171.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.101E+02 -.256E+01   0.295E+02 0.966E+01 0.283E+01   -.147E+01 0.445E+00 -.260E+00   0.184E-03 -.156E-02 0.192E-03
   0.280E+02 0.101E+02 0.256E+01   -.295E+02 -.966E+01 -.283E+01   0.147E+01 -.445E+00 0.260E+00   -.184E-03 0.156E-02 -.192E-03
   -.280E+02 0.101E+02 -.256E+01   0.295E+02 -.966E+01 0.283E+01   -.147E+01 -.445E+00 -.260E+00   0.184E-03 0.156E-02 0.192E-03
   0.280E+02 -.101E+02 0.256E+01   -.295E+02 0.966E+01 -.283E+01   0.147E+01 0.445E+00 0.260E+00   -.184E-03 -.156E-02 -.192E-03
 -----------------------------------------------------------------------------------------------
   0.842E-11 -.172E-10 0.579E-11   0.000E+00 0.355E-14 0.311E-14   -.444E-15 -.555E-16 0.000E+00   -.180E-12 0.499E-13 -.159E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45384      1.78916      0.45071         0.008757      0.032873      0.001129
      0.80442      0.39021      4.22037        -0.008757     -0.032873     -0.001129
      1.71210      0.39021      3.03161         0.008757     -0.032873      0.001129
     -0.45384      1.78916      1.63947        -0.008757      0.032873     -0.001129
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09451468 eV

  energy  without entropy=      -33.09451468  energy(sigma->0) =      -33.09451468
 
 d Force = 0.1493321E-04[ 0.138E-04, 0.161E-04]  d Energy = 0.1491556E-04 0.176E-07
 d Force = 0.6564673E-02[ 0.656E-02, 0.657E-02]  d Ewald  = 0.6564672E-02 0.285E-09


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


    POTLOK:  cpu time    0.0271: real time    0.0271


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000015  1 .order   -0.000015   -0.000016   -0.000014
  (g-gl).g = 0.107E-02      g.g   = 0.300E-03  gl.gl    = 0.250E+00
 g(Force)  = 0.300E-03   g(Stress)= 0.000E+00 ortho     =-0.965E-03
 gamma     =   0.00428
 trial     =   0.05423
 opt step  =   0.21692  (harmonic =   0.38805) maximal distance =0.00039582
 next E    =   -33.094557   (d E  =  -0.00006)


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


    WAVPRE:  cpu time    0.0058: real time    0.0058
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0033: real time    0.0033
     LOOP+:  cpu time    0.5621: real time    0.5622


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0249: real time    0.0249
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1617: real time    0.1617
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0176: real time    0.0177
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2081: real time    0.2082

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3050728E-04  (-0.9451040E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707105 magnetization 

 Broyden mixing:
  rms(total) = 0.58695E-03    rms(broyden)= 0.58674E-03
  rms(prec ) = 0.10896E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43480349
  -Hartree energ DENC   =       -54.80397364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25784964
  PAW double counting   =      1489.79466539    -1492.48020114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64295114
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09454513 eV

  energy without entropy =      -33.09454513  energy(sigma->0) =      -33.09454513


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1822: real time    0.1822
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0175: real time    0.0175
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2278: real time    0.2279

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7499696E-06  (-0.1349736E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707145 magnetization 

 Broyden mixing:
  rms(total) = 0.37460E-03    rms(broyden)= 0.37458E-03
  rms(prec ) = 0.71184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8070
  1.8070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43480349
  -Hartree energ DENC   =       -54.80318444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25778231
  PAW double counting   =      1489.67568565    -1492.36117128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64217840
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09454588 eV

  energy without entropy =      -33.09454588  energy(sigma->0) =      -33.09454588


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0253: real time    0.0253
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1228: real time    0.1228
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1510: real time    0.1510

 eigenvalue-minimisations  :   272
 total energy-change (2. order) : 0.3686727E-06  (-0.7166718E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707145 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.43480349
  -Hartree energ DENC   =       -54.80229726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25770747
  PAW double counting   =      1489.53664989    -1492.22208783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64131873
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09454551 eV

  energy without entropy =      -33.09454551  energy(sigma->0) =      -33.09454551


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6272       2 -45.6272       3 -45.6272       4 -45.6272
 
 
 
 E-fermi :  11.1551     XC(G=0): -13.2274     alpha+bet :-17.4857

 Fermi energy:        11.1551041371

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5544      2.00000
      2      -5.7961      2.00000
      3      -0.6581      2.00000
      4       1.9533      2.00000
      5       3.7035      2.00000
      6       6.1196      2.00000
      7       7.4841      2.00000
      8       9.5245      2.00000
      9      13.0468      0.00000
     10      14.6877      0.00000
     11      17.4075      0.00000
     12      19.2877      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6785      2.00000
      2      -4.0958      2.00000
      3      -2.3850      2.00000
      4       0.0460      2.00000
      5       1.4040      2.00000
      6       2.0029      2.00000
      7       6.0390      2.00000
      8       7.4629      2.00000
      9      14.7910      0.00000
     10      16.2507      0.00000
     11      16.4532      0.00000
     12      19.3429      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1198      2.00000
      2      -7.5020      2.00000
      3      -0.6782      2.00000
      4       2.1289      2.00000
      5       3.3360      2.00000
      6       4.6261      2.00000
      7       6.0163      2.00000
      8       6.3351      2.00000
      9      13.4998      0.00000
     10      16.4946      0.00000
     11      17.6022      0.00000
     12      18.6685      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7653      2.00000
      2      -8.0187      2.00000
      3       1.1203      2.00000
      4       3.8078      2.00000
      5       5.3932      2.00000
      6       7.0523      2.00000
      7       7.8990      2.00000
      8       8.7803      2.00000
      9      14.2078      0.00000
     10      14.4213      0.00000
     11      16.8991      0.00000
     12      17.9546      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0392      2.00000
      2      -4.2728      2.00000
      3      -2.3400      2.00000
      4       0.1709      2.00000
      5       2.0408      2.00000
      6       3.0913      2.00000
      7       3.7163      2.00000
      8       6.7430      2.00000
      9      12.5581      0.00000
     10      15.3458      0.00000
     11      18.2761      0.00000
     12      20.4220      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1646      2.00000
      2      -5.0134      2.00000
      3      -2.1876      2.00000
      4      -0.5566      2.00000
      5       1.6040      2.00000
      6       2.7036      2.00000
      7       3.8853      2.00000
      8       5.9029      2.00000
      9      14.5348      0.00000
     10      16.6607      0.00000
     11      19.6964      0.00000
     12      20.3497      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5353      2.00000
      2      -6.8383      2.00000
      3      -2.4251      2.00000
      4       2.0690      2.00000
      5       3.2373      2.00000
      6       4.0168      2.00000
      7       6.3526      2.00000
      8       6.9235      2.00000
      9      13.1877      0.00000
     10      15.3353      0.00000
     11      15.9368      0.00000
     12      19.5597      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5696      2.00000
      2      -5.9299      2.00000
      3      -0.6324      2.00000
      4       1.0294      2.00000
      5       2.9622      2.00000
      6       3.9579      2.00000
      7       5.5698      2.00000
      8       7.4680      2.00000
      9      14.0210      0.00000
     10      15.3308      0.00000
     11      17.0543      0.00000
     12      18.7604      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0881      2.00000
      2      -4.5279      2.00000
      3      -1.1984      2.00000
      4       1.0621      2.00000
      5       1.8342      2.00000
      6       4.5972      2.00000
      7       4.9999      2.00000
      8       8.0184      2.00000
      9      12.9419      0.00000
     10      15.2937      0.00000
     11      18.6919      0.00000
     12      19.4452      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9607      2.00000
      2      -3.3475      2.00000
      3      -2.1802      2.00000
      4      -0.2563      2.00000
      5       0.8931      2.00000
      6       3.7066      2.00000
      7       6.7891      2.00000
      8       8.7109      2.00000
      9      13.8840      0.00000
     10      15.2691      0.00000
     11      17.4438      0.00000
     12      19.6291      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5166      2.00000
      2      -3.6017      2.00000
      3      -2.6458      2.00000
      4      -1.1751      2.00000
      5       0.8418      2.00000
      6       2.4107      2.00000
      7       3.2779      2.00000
      8       8.2039      2.00000
      9      14.4679      0.00000
     10      18.5272      0.00000
     11      18.7163      0.00000
     12      20.2079      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5902      2.00000
      2      -4.2675      2.00000
      3      -2.9973      2.00000
      4      -1.2636      2.00000
      5       2.9113      2.00000
      6       3.1214      2.00000
      7       5.1349      2.00000
      8       6.7180      2.00000
      9      13.8385      0.00000
     10      15.1600      0.00000
     11      16.6528      0.00000
     12      19.1583      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3037      2.00000
      2      -6.4790      2.00000
      3      -1.1343      2.00000
      4       3.8944      2.00000
      5       4.8764      2.00000
      6       7.3048      2.00000
      7       9.0901      2.00000
      8      10.6365      2.00000
      9      12.8723      0.00000
     10      13.9397      0.00000
     11      16.9149      0.00000
     12      17.8877      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6517      2.00000
      2      -3.4197      2.00000
      3      -1.8826      2.00000
      4       0.6911      2.00000
      5       1.7953      2.00000
      6       2.9684      2.00000
      7       5.3867      2.00000
      8       9.5775      2.00000
      9      15.4552      0.00000
     10      15.9555      0.00000
     11      18.9583      0.00000
     12      19.5663      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7659      2.00000
      2      -5.5186      2.00000
      3      -3.2243      2.00000
      4       0.5944      2.00000
      5       2.2086      2.00000
      6       3.5119      2.00000
      7       4.8183      2.00000
      8       7.5684      2.00000
      9      13.8240      0.00000
     10      15.7322      0.00000
     11      17.3358      0.00000
     12      20.5325      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0208      2.00000
      2      -7.3050      2.00000
      3       1.2720      2.00000
      4       2.0731      2.00000
      5       4.3129      2.00000
      6       5.3322      2.00000
      7       7.2803      2.00000
      8       8.1052      2.00000
      9      14.1248      0.00000
     10      15.0769      0.00000
     11      16.9910      0.00000
     12      18.0822      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.001   0.005
 12.548  16.662   0.001  -0.000  -0.001  -0.002   0.001   0.006
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193   0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.002   0.000   7.200
 -0.001  -0.002   7.197   0.002  -0.002 -16.192  -0.004   0.001
  0.001   0.001   0.002   7.193   0.000  -0.004 -16.182  -0.001
  0.005   0.006  -0.002   0.000   7.200   0.001  -0.001 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.241  -3.189  -0.173  -0.038  -0.375  -0.024  -0.006  -0.062
 -3.189   1.513   0.097   0.027   0.235   0.011   0.003   0.033
 -0.173   0.097   1.572  -0.038  -0.129   0.131  -0.003  -0.020
 -0.038   0.027  -0.038   1.630  -0.054  -0.003   0.123  -0.009
 -0.375   0.235  -0.129  -0.054   1.430  -0.021  -0.009   0.122
 -0.024   0.011   0.131  -0.003  -0.021   0.013  -0.000  -0.003
 -0.006   0.003  -0.003   0.123  -0.009  -0.000   0.012  -0.001
 -0.062   0.033  -0.020  -0.009   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0228: real time    0.0228
    STRESS:  cpu time    0.0737: real time    0.0737
    FORCOR:  cpu time    0.0275: real time    0.0275
    FORHAR:  cpu time    0.0055: real time    0.0055
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.98532  -226.80607  -220.64398     0.00000     0.00000   -35.78364
  Hartree    14.67951    17.70086    22.42207    -0.00000    -0.00000   -10.25908
  E(xc)     -60.57943   -60.69759   -60.79070    -0.00000    -0.00000    -0.16086
  Local      -8.70491   -25.44566   -36.27588    -0.00000    -0.00000    44.19016
  n-local   -11.61182   -13.35891   -16.23236    -0.07521    -0.02148     0.12740
  augment    -1.43198    -1.42186    -1.39807     0.00002     0.00000     0.00335
  Kinetic   237.67147   254.37234   276.91954     0.57798     0.14812     3.15990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.63466     1.67094    21.32843    -0.00000    -0.00000     1.27724
  in kB   -1092.58235   116.76849  1490.47514    -0.00000    -0.00000    89.25617
  external pressure =      171.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.100E+02 -.258E+01   0.295E+02 0.959E+01 0.284E+01   -.147E+01 0.440E+00 -.259E+00   -.166E-03 0.570E-03 -.443E-04
   0.280E+02 0.100E+02 0.258E+01   -.295E+02 -.959E+01 -.284E+01   0.147E+01 -.440E+00 0.259E+00   0.166E-03 -.570E-03 0.443E-04
   -.280E+02 0.100E+02 -.258E+01   0.295E+02 -.959E+01 0.284E+01   -.147E+01 -.440E+00 -.259E+00   -.167E-03 -.570E-03 -.443E-04
   0.280E+02 -.100E+02 0.258E+01   -.295E+02 0.959E+01 -.284E+01   0.147E+01 0.440E+00 0.259E+00   0.167E-03 0.570E-03 0.443E-04
 -----------------------------------------------------------------------------------------------
   0.719E-11 -.172E-10 0.516E-11   -.355E-14 0.533E-14 -.622E-14   0.000E+00 0.000E+00 0.000E+00   0.305E-13 0.188E-14 0.197E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45391      1.78946      0.45067         0.010562      0.015244      0.003921
      0.80435      0.38991      4.22041        -0.010562     -0.015244     -0.003921
      1.71217      0.38991      3.03157         0.010562     -0.015244      0.003921
     -0.45391      1.78946      1.63951        -0.010562      0.015244     -0.003921
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09454551 eV

  energy  without entropy=      -33.09454551  energy(sigma->0) =      -33.09454551
 
 d Force = 0.3103739E-04[ 0.206E-04, 0.414E-04]  d Energy = 0.3083547E-04 0.202E-06
 d Force = 0.1963963E-01[ 0.196E-01, 0.197E-01]  d Ewald  = 0.1963962E-01 0.774E-08


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


    POTLOK:  cpu time    0.0278: real time    0.0278


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




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


    WAVPRE:  cpu time    0.0061: real time    0.0061
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.7792: real time    0.7793


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0274: real time    0.0274
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.1574: real time    0.1575
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0188: real time    0.0188
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.2077: real time    0.2078

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3211989E-05  (-0.2482747E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707109 magnetization 

 Broyden mixing:
  rms(total) = 0.97196E-04    rms(broyden)= 0.97155E-04
  rms(prec ) = 0.15842E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.44052165
  -Hartree energ DENC   =       -54.79978194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25755898
  PAW double counting   =      1489.53564399    -1492.22108446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64466902
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09454909 eV

  energy without entropy =      -33.09454909  energy(sigma->0) =      -33.09454909


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0255: real time    0.0255
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1189: real time    0.1189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1473: real time    0.1473

 eigenvalue-minimisations  :   260
 total energy-change (2. order) : 0.1079877E-07  (-0.2507323E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3707109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.44052165
  -Hartree energ DENC   =       -54.79946848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25753379
  PAW double counting   =      1489.50107634    -1492.18650533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.64436928
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09454908 eV

  energy without entropy =      -33.09454908  energy(sigma->0) =      -33.09454908


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6270       2 -45.6270       3 -45.6270       4 -45.6270
 
 
 
 E-fermi :  11.1549     XC(G=0): -13.2275     alpha+bet :-17.4857

 Fermi energy:        11.1548618375

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5542      2.00000
      2      -5.7959      2.00000
      3      -0.6578      2.00000
      4       1.9539      2.00000
      5       3.7039      2.00000
      6       6.1195      2.00000
      7       7.4839      2.00000
      8       9.5247      2.00000
      9      13.0476      0.00000
     10      14.6881      0.00000
     11      17.4074      0.00000
     12      19.2874      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6782      2.00000
      2      -4.0955      2.00000
      3      -2.3847      2.00000
      4       0.0458      2.00000
      5       1.4040      2.00000
      6       2.0032      2.00000
      7       6.0390      2.00000
      8       7.4633      2.00000
      9      14.7917      0.00000
     10      16.2510      0.00000
     11      16.4533      0.00000
     12      19.3424      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1196      2.00000
      2      -7.5017      2.00000
      3      -0.6783      2.00000
      4       2.1294      2.00000
      5       3.3364      2.00000
      6       4.6261      2.00000
      7       6.0167      2.00000
      8       6.3352      2.00000
      9      13.4996      0.00000
     10      16.4952      0.00000
     11      17.6024      0.00000
     12      18.6681      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7651      2.00000
      2      -8.0186      2.00000
      3       1.1206      2.00000
      4       3.8083      2.00000
      5       5.3941      2.00000
      6       7.0522      2.00000
      7       7.8994      2.00000
      8       8.7795      2.00000
      9      14.2087      0.00000
     10      14.4220      0.00000
     11      16.8986      0.00000
     12      17.9548      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0391      2.00000
      2      -4.2723      2.00000
      3      -2.3397      2.00000
      4       0.1716      2.00000
      5       2.0409      2.00000
      6       3.0909      2.00000
      7       3.7162      2.00000
      8       6.7433      2.00000
      9      12.5586      0.00000
     10      15.3460      0.00000
     11      18.2753      0.00000
     12      20.4217      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1642      2.00000
      2      -5.0131      2.00000
      3      -2.1875      2.00000
      4      -0.5563      2.00000
      5       1.6039      2.00000
      6       2.7037      2.00000
      7       3.8854      2.00000
      8       5.9035      2.00000
      9      14.5348      0.00000
     10      16.6608      0.00000
     11      19.6966      0.00000
     12      20.3499      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5350      2.00000
      2      -6.8380      2.00000
      3      -2.4251      2.00000
      4       2.0691      2.00000
      5       3.2376      2.00000
      6       4.0173      2.00000
      7       6.3525      2.00000
      8       6.9237      2.00000
      9      13.1877      0.00000
     10      15.3354      0.00000
     11      15.9377      0.00000
     12      19.5590      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5695      2.00000
      2      -5.9297      2.00000
      3      -0.6319      2.00000
      4       1.0298      2.00000
      5       2.9627      2.00000
      6       3.9577      2.00000
      7       5.5695      2.00000
      8       7.4683      2.00000
      9      14.0216      0.00000
     10      15.3313      0.00000
     11      17.0533      0.00000
     12      18.7605      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0879      2.00000
      2      -4.5277      2.00000
      3      -1.1979      2.00000
      4       1.0624      2.00000
      5       1.8347      2.00000
      6       4.5971      2.00000
      7       4.9995      2.00000
      8       8.0188      2.00000
      9      12.9426      0.00000
     10      15.2940      0.00000
     11      18.6914      0.00000
     12      19.4447      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9605      2.00000
      2      -3.3472      2.00000
      3      -2.1798      2.00000
      4      -0.2563      2.00000
      5       0.8929      2.00000
      6       3.7071      2.00000
      7       6.7890      2.00000
      8       8.7113      2.00000
      9      13.8845      0.00000
     10      15.2698      0.00000
     11      17.4440      0.00000
     12      19.6284      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5162      2.00000
      2      -3.6014      2.00000
      3      -2.6456      2.00000
      4      -1.1749      2.00000
      5       0.8421      2.00000
      6       2.4110      2.00000
      7       3.2776      2.00000
      8       8.2043      2.00000
      9      14.4676      0.00000
     10      18.5278      0.00000
     11      18.7167      0.00000
     12      20.2077      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5901      2.00000
      2      -4.2672      2.00000
      3      -2.9968      2.00000
      4      -1.2632      2.00000
      5       2.9110      2.00000
      6       3.1217      2.00000
      7       5.1344      2.00000
      8       6.7186      2.00000
      9      13.8389      0.00000
     10      15.1605      0.00000
     11      16.6520      0.00000
     12      19.1581      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3036      2.00000
      2      -6.4788      2.00000
      3      -1.1341      2.00000
      4       3.8950      2.00000
      5       4.8769      2.00000
      6       7.3045      2.00000
      7       9.0902      2.00000
      8      10.6365      2.00000
      9      12.8730      0.00000
     10      13.9402      0.00000
     11      16.9151      0.00000
     12      17.8875      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6515      2.00000
      2      -3.4193      2.00000
      3      -1.8822      2.00000
      4       0.6912      2.00000
      5       1.7951      2.00000
      6       2.9687      2.00000
      7       5.3868      2.00000
      8       9.5778      2.00000
      9      15.4555      0.00000
     10      15.9562      0.00000
     11      18.9587      0.00000
     12      19.5662      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7656      2.00000
      2      -5.5184      2.00000
      3      -3.2243      2.00000
      4       0.5946      2.00000
      5       2.2090      2.00000
      6       3.5124      2.00000
      7       4.8177      2.00000
      8       7.5689      2.00000
      9      13.8238      0.00000
     10      15.7325      0.00000
     11      17.3368      0.00000
     12      20.5321      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0207      2.00000
      2      -7.3048      2.00000
      3       1.2724      2.00000
      4       2.0736      2.00000
      5       4.3137      2.00000
      6       5.3320      2.00000
      7       7.2805      2.00000
      8       8.1047      2.00000
      9      14.1258      0.00000
     10      15.0774      0.00000
     11      16.9903      0.00000
     12      18.0821      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.001   0.005
 12.548  16.662   0.001  -0.000  -0.001  -0.002   0.001   0.006
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193   0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.002   0.000   7.200
 -0.001  -0.002   7.197   0.002  -0.002 -16.192  -0.004   0.001
  0.001   0.001   0.002   7.193   0.000  -0.004 -16.182  -0.001
  0.005   0.006  -0.002   0.000   7.200   0.001  -0.001 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.240  -3.189  -0.173  -0.038  -0.375  -0.024  -0.006  -0.062
 -3.189   1.513   0.097   0.027   0.235   0.011   0.003   0.033
 -0.173   0.097   1.572  -0.038  -0.129   0.131  -0.003  -0.020
 -0.038   0.027  -0.038   1.630  -0.054  -0.003   0.123  -0.009
 -0.375   0.235  -0.129  -0.054   1.430  -0.021  -0.009   0.122
 -0.024   0.011   0.131  -0.003  -0.021   0.013  -0.000  -0.003
 -0.006   0.003  -0.003   0.123  -0.009  -0.000   0.012  -0.001
 -0.062   0.033  -0.020  -0.009   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0175: real time    0.0175
    FORLOC:  cpu time    0.0019: real time    0.0019
    FORNL :  cpu time    0.0220: real time    0.0220
    STRESS:  cpu time    0.0710: real time    0.0710
    FORCOR:  cpu time    0.0265: real time    0.0265
    FORHAR:  cpu time    0.0054: real time    0.0054
    MIXING:  cpu time    0.0009: real time    0.0009
    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    57.32782    57.32782    57.32782
  Ewald    -242.96274  -226.82736  -220.65098     0.00000     0.00000   -35.77922
  Hartree    14.68314    17.69589    22.41993    -0.00000    -0.00000   -10.25761
  E(xc)     -60.57915   -60.69745   -60.79051    -0.00000    -0.00000    -0.16085
  Local      -8.72900   -25.42236   -36.26737    -0.00000    -0.00000    44.18439
  n-local   -11.61115   -13.35907   -16.23222    -0.07521    -0.02147     0.12709
  augment    -1.43195    -1.42179    -1.39803     0.00002     0.00000     0.00335
  Kinetic   237.66395   254.37403   276.91995     0.57798     0.14798     3.16040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.63910     1.66971    21.32858    -0.00000    -0.00000     1.27755
  in kB   -1092.89242   116.68284  1490.48547    -0.00000    -0.00000    89.27770
  external pressure =      171.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.100E+02 -.258E+01   0.295E+02 0.958E+01 0.284E+01   -.147E+01 0.441E+00 -.260E+00   -.355E-03 -.174E-03 -.131E-03
   0.280E+02 0.100E+02 0.258E+01   -.295E+02 -.958E+01 -.284E+01   0.147E+01 -.441E+00 0.260E+00   0.355E-03 0.174E-03 0.131E-03
   -.280E+02 0.100E+02 -.258E+01   0.295E+02 -.958E+01 0.284E+01   -.147E+01 -.441E+00 -.260E+00   -.355E-03 0.174E-03 -.131E-03
   0.280E+02 -.100E+02 0.258E+01   -.295E+02 0.958E+01 -.284E+01   0.147E+01 0.441E+00 0.260E+00   0.355E-03 -.174E-03 0.131E-03
 -----------------------------------------------------------------------------------------------
   0.942E-11 -.187E-10 0.704E-11   -.355E-14 0.533E-14 0.533E-14   0.000E+00 0.555E-16 0.111E-15   -.290E-12 0.178E-12 -.224E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45395      1.78949      0.45069         0.009789      0.013988      0.002456
      0.80431      0.38988      4.22039        -0.009789     -0.013988     -0.002456
      1.71221      0.38988      3.03159         0.009789     -0.013988      0.002456
     -0.45395      1.78949      1.63949        -0.009789      0.013988     -0.002456
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09454908 eV

  energy  without entropy=      -33.09454908  energy(sigma->0) =      -33.09454908
 
 d Force = 0.3578218E-05[ 0.338E-05, 0.377E-05]  d Energy = 0.3569863E-05 0.836E-08
 d Force = 0.5718162E-02[ 0.572E-02, 0.572E-02]  d Ewald  = 0.5718162E-02-0.562E-10


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


    POTLOK:  cpu time    0.0277: real time    0.0277


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000004  1 .order   -0.000004   -0.000004   -0.000003
  (g-gl).g =-0.612E-04      g.g   = 0.693E-04  gl.gl    = 0.300E-03
 g(Force)  = 0.693E-04   g(Stress)= 0.000E+00 ortho     = 0.127E-03
 gamma     =  -0.20380
 trial     =   0.08677
 opt step  =   0.34708  (harmonic =   0.84141) maximal distance =0.00014512
 next E    =   -33.094564   (d E  =  -0.00002)


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


    WAVPRE:  cpu time    0.0059: real time    0.0059
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0030: real time    0.0030
     LOOP+:  cpu time    0.5415: real time    0.5417


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.1478: real time    0.1478
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1936: real time    0.1936

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.8087850E-05  (-0.2160811E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3706930 magnetization 

 Broyden mixing:
  rms(total) = 0.22472E-03    rms(broyden)= 0.22457E-03
  rms(prec ) = 0.39486E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.45767183
  -Hartree energ DENC   =       -54.79120957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25703311
  PAW double counting   =      1489.44660646    -1492.13201495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.65373264
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09455718 eV

  energy without entropy =      -33.09455718  energy(sigma->0) =      -33.09455718


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0246: real time    0.0246
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.1723: real time    0.1723
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1996: real time    0.1997

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1141885E-06  (-0.2324339E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3706930 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -690.45767183
  -Hartree energ DENC   =       -54.79032475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.25696311
  PAW double counting   =      1489.35956019    -1492.04493635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.65288536
  atomic energy  EATOM  =       588.60115103
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.09455730 eV

  energy without entropy =      -33.09455730  energy(sigma->0) =      -33.09455730


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.6268       2 -45.6268       3 -45.6268       4 -45.6268
 
 
 
 E-fermi :  11.1541     XC(G=0): -13.2275     alpha+bet :-17.4857

 Fermi energy:        11.1540647622

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.5538      2.00000
      2      -5.7953      2.00000
      3      -0.6570      2.00000
      4       1.9556      2.00000
      5       3.7051      2.00000
      6       6.1189      2.00000
      7       7.4832      2.00000
      8       9.5252      2.00000
      9      13.0502      0.00000
     10      14.6894      0.00000
     11      17.4070      0.00000
     12      19.2863      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.6775      2.00000
      2      -4.0946      2.00000
      3      -2.3838      2.00000
      4       0.0453      2.00000
      5       1.4042      2.00000
      6       2.0042      2.00000
      7       6.0390      2.00000
      8       7.4646      2.00000
      9      14.7938      0.00000
     10      16.2519      0.00000
     11      16.4533      0.00000
     12      19.3408      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.1191      2.00000
      2      -7.5011      2.00000
      3      -0.6784      2.00000
      4       2.1308      2.00000
      5       3.3375      2.00000
      6       4.6260      2.00000
      7       6.0177      2.00000
      8       6.3355      2.00000
      9      13.4992      0.00000
     10      16.4971      0.00000
     11      17.6030      0.00000
     12      18.6668      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.7647      2.00000
      2      -8.0181      2.00000
      3       1.1214      2.00000
      4       3.8097      2.00000
      5       5.3967      2.00000
      6       7.0519      2.00000
      7       7.9005      2.00000
      8       8.7770      2.00000
      9      14.2115      0.00000
     10      14.4240      0.00000
     11      16.8972      0.00000
     12      17.9554      0.00000

 k-point     5 :       0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.0387      2.00000
      2      -4.2710      2.00000
      3      -2.3389      2.00000
      4       0.1735      2.00000
      5       2.0412      2.00000
      6       3.0898      2.00000
      7       3.7157      2.00000
      8       6.7442      2.00000
      9      12.5604      0.00000
     10      15.3466      0.00000
     11      18.2730      0.00000
     12      20.4206      0.00000

 k-point     6 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.1633      2.00000
      2      -5.0122      2.00000
      3      -2.1873      2.00000
      4      -0.5557      2.00000
      5       1.6036      2.00000
      6       2.7040      2.00000
      7       3.8856      2.00000
      8       5.9052      2.00000
      9      14.5349      0.00000
     10      16.6611      0.00000
     11      19.6970      0.00000
     12      20.3504      0.00000

 k-point     7 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.5344      2.00000
      2      -6.8374      2.00000
      3      -2.4250      2.00000
      4       2.0696      2.00000
      5       3.2385      2.00000
      6       4.0187      2.00000
      7       6.3522      2.00000
      8       6.9243      2.00000
      9      13.1877      0.00000
     10      15.3355      0.00000
     11      15.9404      0.00000
     12      19.5569      0.00000

 k-point     8 :      -0.1250    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.5690      2.00000
      2      -5.9291      2.00000
      3      -0.6302      2.00000
      4       1.0308      2.00000
      5       2.9640      2.00000
      6       3.9569      2.00000
      7       5.5684      2.00000
      8       7.4691      2.00000
      9      14.0234      0.00000
     10      15.3329      0.00000
     11      17.0506      0.00000
     12      18.7607      0.00000

 k-point     9 :       0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -9.0875      2.00000
      2      -4.5270      2.00000
      3      -1.1965      2.00000
      4       1.0634      2.00000
      5       1.8359      2.00000
      6       4.5965      2.00000
      7       4.9982      2.00000
      8       8.0198      2.00000
      9      12.9446      0.00000
     10      15.2947      0.00000
     11      18.6900      0.00000
     12      19.4431      0.00000

 k-point    10 :       0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.9599      2.00000
      2      -3.3462      2.00000
      3      -2.1787      2.00000
      4      -0.2563      2.00000
      5       0.8925      2.00000
      6       3.7084      2.00000
      7       6.7888      2.00000
      8       8.7122      2.00000
      9      13.8861      0.00000
     10      15.2720      0.00000
     11      17.4443      0.00000
     12      19.6262      0.00000

 k-point    11 :      -0.3750   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5152      2.00000
      2      -3.6008      2.00000
      3      -2.6451      2.00000
      4      -1.1745      2.00000
      5       0.8428      2.00000
      6       2.4118      2.00000
      7       3.2767      2.00000
      8       8.2056      2.00000
      9      14.4668      0.00000
     10      18.5295      0.00000
     11      18.7181      0.00000
     12      20.2069      0.00000

 k-point    12 :      -0.1250   -0.3750    0.2500
  band No.  band energies     occupation 
      1      -6.5897      2.00000
      2      -4.2663      2.00000
      3      -2.9956      2.00000
      4      -1.2619      2.00000
      5       2.9101      2.00000
      6       3.1227      2.00000
      7       5.1330      2.00000
      8       6.7204      2.00000
      9      13.8404      0.00000
     10      15.1621      0.00000
     11      16.6494      0.00000
     12      19.1575      0.00000

 k-point    13 :       0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -11.3032      2.00000
      2      -6.4783      2.00000
      3      -1.1334      2.00000
      4       3.8970      2.00000
      5       4.8783      2.00000
      6       7.3034      2.00000
      7       9.0903      2.00000
      8      10.6365      2.00000
      9      12.8753      0.00000
     10      13.9416      0.00000
     11      16.9157      0.00000
     12      17.8872      0.00000

 k-point    14 :       0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -9.6510      2.00000
      2      -3.4184      2.00000
      3      -1.8813      2.00000
      4       0.6917      2.00000
      5       1.7944      2.00000
      6       2.9696      2.00000
      7       5.3873      2.00000
      8       9.5787      2.00000
      9      15.4563      0.00000
     10      15.9584      0.00000
     11      18.9597      0.00000
     12      19.5656      0.00000

 k-point    15 :      -0.3750   -0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.7646      2.00000
      2      -5.5177      2.00000
      3      -3.2243      2.00000
      4       0.5949      2.00000
      5       2.2101      2.00000
      6       3.5140      2.00000
      7       4.8162      2.00000
      8       7.5701      2.00000
      9      13.8233      0.00000
     10      15.7332      0.00000
     11      17.3397      0.00000
     12      20.5308      0.00000

 k-point    16 :      -0.1250   -0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.0202      2.00000
      2      -7.3043      2.00000
      3       1.2735      2.00000
      4       2.0749      2.00000
      5       4.3159      2.00000
      6       5.3311      2.00000
      7       7.2811      2.00000
      8       8.1032      2.00000
      9      14.1287      0.00000
     10      15.0789      0.00000
     11      16.9881      0.00000
     12      18.0819      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.449  12.548   0.001  -0.000  -0.001  -0.001   0.001   0.005
 12.548  16.662   0.001  -0.000  -0.001  -0.002   0.001   0.006
  0.001   0.001  -3.675  -0.001   0.001   7.197   0.002  -0.002
 -0.000  -0.000  -0.001  -3.673   0.000   0.002   7.193   0.000
 -0.001  -0.001   0.001   0.000  -3.676  -0.002   0.000   7.200
 -0.001  -0.002   7.197   0.002  -0.002 -16.192  -0.004   0.001
  0.001   0.001   0.002   7.193   0.000  -0.004 -16.182  -0.001
  0.005   0.006  -0.002   0.000   7.200   0.001  -0.001 -16.201
 total augmentation occupancy for first ion, spin component:           1
  7.239  -3.188  -0.173  -0.038  -0.375  -0.023  -0.006  -0.062
 -3.188   1.513   0.097   0.027   0.235   0.011   0.003   0.033
 -0.173   0.097   1.572  -0.038  -0.129   0.131  -0.003  -0.020
 -0.038   0.027  -0.038   1.630  -0.054  -0.003   0.123  -0.009
 -0.375   0.235  -0.129  -0.054   1.430  -0.020  -0.009   0.122
 -0.023   0.011   0.131  -0.003  -0.020   0.013  -0.000  -0.003
 -0.006   0.003  -0.003   0.123  -0.009  -0.000   0.012  -0.001
 -0.062   0.033  -0.020  -0.009   0.122  -0.003  -0.001   0.012


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


    CHARGE:  cpu time    0.0169: real time    0.0169
    FORLOC:  cpu time    0.0018: real time    0.0018
    FORNL :  cpu time    0.0213: real time    0.0213
    STRESS:  cpu time    0.0685: real time    0.0685
    FORCOR:  cpu time    0.0255: real time    0.0255
    FORHAR:  cpu time    0.0052: real time    0.0052
    MIXING:  cpu time    0.0008: real time    0.0008
    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    57.32782    57.32782    57.32782
  Ewald    -242.89501  -226.89123  -220.67199     0.00000     0.00000   -35.76596
  Hartree    14.69392    17.68133    22.41358    -0.00000    -0.00000   -10.25343
  E(xc)     -60.57824   -60.69699   -60.78988    -0.00000    -0.00000    -0.16082
  Local      -8.80113   -25.35310   -36.24180    -0.00000    -0.00000    44.16747
  n-local   -11.60920   -13.35955   -16.23177    -0.07519    -0.02144     0.12633
  augment    -1.43186    -1.42160    -1.39790     0.00002     0.00000     0.00335
  Kinetic   237.64251   254.37890   276.92101     0.57797     0.14754     3.16183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.65119     1.66559    21.32907    -0.00000    -0.00000     1.27877
  in kB   -1093.73767   116.39495  1490.51932    -0.00000    -0.00000    89.36332
  external pressure =      171.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.981442814     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280 -0.490721407     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041    -0.093293467  0.000000000  0.239214017

  length of vectors
     2.701129964  2.563918990  4.180357041     0.458848140  0.458848140  0.256762569


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.100E+02 -.258E+01   0.295E+02 0.957E+01 0.284E+01   -.147E+01 0.440E+00 -.262E+00   -.848E-03 -.828E-03 -.323E-03
   0.280E+02 0.100E+02 0.258E+01   -.295E+02 -.957E+01 -.284E+01   0.147E+01 -.440E+00 0.262E+00   0.848E-03 0.828E-03 0.323E-03
   -.280E+02 0.100E+02 -.258E+01   0.295E+02 -.957E+01 0.284E+01   -.147E+01 -.440E+00 -.262E+00   -.848E-03 0.828E-03 -.323E-03
   0.280E+02 -.100E+02 0.258E+01   -.295E+02 0.957E+01 -.284E+01   0.147E+01 0.440E+00 0.262E+00   0.848E-03 -.828E-03 0.323E-03
 -----------------------------------------------------------------------------------------------
   0.850E-11 -.182E-10 0.802E-11   0.355E-14 0.533E-14 0.178E-14   0.000E+00 0.000E+00 0.167E-15   0.754E-13 -.908E-13 -.131E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45406      1.78959      0.45075         0.007323      0.009760     -0.001867
      0.80420      0.38978      4.22033        -0.007323     -0.009760      0.001867
      1.71232      0.38978      3.03165         0.007323     -0.009760     -0.001867
     -0.45406      1.78959      1.63943        -0.007323      0.009760      0.001867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.09455730 eV

  energy  without entropy=      -33.09455730  energy(sigma->0) =      -33.09455730
 
 d Force = 0.8290920E-05[ 0.643E-05, 0.102E-04]  d Energy = 0.8212837E-05 0.781E-07
 d Force = 0.1715018E-01[ 0.171E-01, 0.172E-01]  d Ewald  = 0.1715018E-01-0.153E-08


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


    POTLOK:  cpu time    0.0276: real time    0.0276


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.5657: real time    0.5657
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    45639. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        846. kBytes
   fftplans  :       4836. kBytes
   grid      :       7457. kBytes
   one-center:         12. kBytes
   wavefun   :       2488. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       75.405
                            User time (sec):       75.208
                          System time (sec):        0.197
                         Elapsed time (sec):       75.783
  
                   Maximum memory used (kb):      117800.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        14400
                          Major page faults:            0
                 Voluntary context switches:          536
