 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.04.26  15:52:05
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   ENCUT = 500.000000
   POTIM = 0.100000
   PSTRESS = 0.001000
   SIGMA = 0.100000
   EDIFF = 1.00e-06
   EDIFFG = -1.00e-03
   ALGO = normal
   GGA = PE
   PREC = accurate
   IALGO = 48
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   ISTART = 0
   ISYM = 2
   NPAR = 4
   NSIM = 4
   NSW = 300
   LCHARG = .FALSE.
   LPLANE = .TRUE.
   LWAVE = .FALSE.
   LREAL = .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 = 4 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=    0.0076 (will be added to EATOM!!)
 
 
 POSCAR:  C
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.333  0.667  0.062-   2 1.54   2 1.54   2 1.54   4 1.57
   2  0.667  0.333  0.938-   1 1.54   1 1.54   1 1.54   3 1.57
   3  0.667  0.333  0.562-   4 1.54   4 1.54   4 1.54   2 1.57
   4  0.333  0.667  0.438-   3 1.54   3 1.54   3 1.54   1 1.57
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.5165200352
 C/A-ratio  =     1.6611658092
  
  Lattice vectors:
  
 A1 = (   2.5165200352,   0.0000000000,   0.0000000000)
 A2 = (  -1.2582600176,   2.1793702796,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.1803570406)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 12 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  0.000000000     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280  0.000000000     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041     0.000000000  0.000000000  0.239214017

  length of vectors
     2.516520035  2.516520035  4.180357041     0.458848140  0.458848140  0.239214017

  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
     0.000000000  0.000000000  0.119607008     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.114712035  0.114712035  0.119607008

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.250000     12.000000
  0.375000  0.125000  0.250000     24.000000
 -0.375000  0.125000  0.250000     24.000000
 -0.125000  0.125000  0.250000     12.000000
  0.375000  0.375000  0.250000     12.000000
 -0.375000  0.375000  0.250000     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.049672  0.086034  0.059804     12.000000
  0.149015  0.143390  0.059804     24.000000
 -0.149015 -0.028678  0.059804     24.000000
 -0.049672  0.028678  0.059804     12.000000
  0.149015  0.258102  0.059804     12.000000
 -0.149015  0.086034  0.059804     12.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   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 =   9720
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5202
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   30
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   60
   support grid    NGXF=    36 NGYF=   36 NGZF=   60
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.89, 11.89, 11.93 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.78, 23.78, 23.86 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  =  500.0 eV  36.75 Ry    6.06 a.u.   4.59  4.59  7.62*2*pi/ulx,y,z
   ENINI  =  500.0     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 = -.1E-02   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   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+47 mass=  -0.145E-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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 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  :      500.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.000000000     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280  0.000000000     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041     0.000000000  0.000000000  0.239214017

  length of vectors
     2.516520035  2.516520035  4.180357041     0.458848140  0.458848140  0.239214017


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.04967177  0.08603403  0.05980350       0.125
   0.14901530  0.14339004  0.05980350       0.250
  -0.14901530 -0.02867801  0.05980350       0.250
  -0.04967177  0.02867801  0.05980350       0.125
   0.14901530  0.25810208  0.05980350       0.125
  -0.14901530  0.08603403  0.05980350       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.25000000       0.125
   0.37500000  0.12500000  0.25000000       0.250
  -0.37500000  0.12500000  0.25000000       0.250
  -0.12500000  0.12500000  0.25000000       0.125
   0.37500000  0.37500000  0.25000000       0.125
  -0.37500000  0.37500000  0.25000000       0.125
 
 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  3.92036485
   1.25826002  0.72645676  2.35017071
   0.00000000  1.45291352  1.83018633
 


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


 k-point   1 :   0.1250 0.1250 0.2500  plane waves:     593
 k-point   2 :   0.3750 0.1250 0.2500  plane waves:     579
 k-point   3 :  -0.3750 0.1250 0.2500  plane waves:     582
 k-point   4 :  -0.1250 0.1250 0.2500  plane waves:     590
 k-point   5 :   0.3750 0.3750 0.2500  plane waves:     573
 k-point   6 :  -0.3750 0.3750 0.2500  plane waves:     579

 maximum and minimum number of plane-waves per node :       593      573

 maximum number of plane-waves:       593
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    7
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -7


 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    37938. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        265. kBytes
   fftplans  :       2732. kBytes
   grid      :       4209. kBytes
   one-center:         12. kBytes
   wavefun   :        720. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 15
  (NGX  = 36   NGY  = 36   NGZ  = 60)
  gives a total of   1215 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         4850 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0004: real time    0.0004


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


    POTLOK:  cpu time    0.0123: real time    0.0139
    SETDIJ:  cpu time    0.0018: real time    0.0027
     EDDAV:  cpu time    0.0329: real time    0.0378
       DOS:  cpu time    0.0001: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0471: real time    0.0548

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2576652E+02  (-0.8444784E+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  =      -692.52211366
  -Hartree energ DENC   =       -36.44228482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.69857594
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00206859
  eigenvalues    EBANDS =        56.39052716
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        25.76651541 eV

  energy without entropy =       25.76858401  energy(sigma->0) =       25.76754971


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




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


     EDDAV:  cpu time    0.0338: real time    0.0338
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0339: real time    0.0339

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.6118143E+02  (-0.5673462E+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  =      -692.52211366
  -Hartree energ DENC   =       -36.44228482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.69857594
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -4.79297549
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.41491864 eV

  energy without entropy =      -35.41491864  energy(sigma->0) =      -35.41491864


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




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


     EDDAV:  cpu time    0.0307: real time    0.0307
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0308: real time    0.0308

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2128618E+01  (-0.2118794E+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  =      -692.52211366
  -Hartree energ DENC   =       -36.44228482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.69857594
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -6.92159366
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.54353681 eV

  energy without entropy =      -37.54353681  energy(sigma->0) =      -37.54353681


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




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


     EDDAV:  cpu time    0.0283: real time    0.0283
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0284: real time    0.0284

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1967359E-01  (-0.1966991E-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  =      -692.52211366
  -Hartree energ DENC   =       -36.44228482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.69857594
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -6.94126724
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.56321040 eV

  energy without entropy =      -37.56321040  energy(sigma->0) =      -37.56321040


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




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


     EDDAV:  cpu time    0.0311: real time    0.0311
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0352: real time    0.0353

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3949862E-03  (-0.3948814E-03)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3941244 magnetization 

 Broyden mixing:
  rms(total) = 0.77377E+00    rms(broyden)= 0.77367E+00
  rms(prec ) = 0.14416E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -36.44228482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.69857594
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -6.94166223
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.56360538 eV

  energy without entropy =      -37.56360538  energy(sigma->0) =      -37.56360538


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




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


    POTLOK:  cpu time    0.0114: real time    0.0114
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0257: real time    0.0257
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0427: real time    0.0427

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.9277550E+00  (-0.6169193E-01)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3846850 magnetization 

 Broyden mixing:
  rms(total) = 0.46382E+00    rms(broyden)= 0.46381E+00
  rms(prec ) = 0.80223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3373
  2.3373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -44.03145174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36992028
  PAW double counting   =       750.55137301     -753.06185085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.13676994
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.63585039 eV

  energy without entropy =      -36.63585039  energy(sigma->0) =      -36.63585039


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




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


    POTLOK:  cpu time    0.0113: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0270: real time    0.0270
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0440: real time    0.0442

 eigenvalue-minimisations  :   156
 total energy-change (2. order) : 0.3132890E+00  (-0.7153813E-01)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3740110 magnetization 

 Broyden mixing:
  rms(total) = 0.10278E+00    rms(broyden)= 0.10275E+00
  rms(prec ) = 0.11873E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2464
  1.9867  2.5060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -53.86049169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.26142806
  PAW double counting   =      1352.11159222    -1354.84564902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.61117007
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32256139 eV

  energy without entropy =      -36.32256139  energy(sigma->0) =      -36.32256139


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




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


    POTLOK:  cpu time    0.0117: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0297: real time    0.0297
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0471: real time    0.0471

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2529727E-02  (-0.1244746E-02)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3742119 magnetization 

 Broyden mixing:
  rms(total) = 0.56241E-02    rms(broyden)= 0.56112E-02
  rms(prec ) = 0.90397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0009
  1.3688  2.5008  2.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -53.92176793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27638253
  PAW double counting   =      1511.26974662    -1513.94373003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.59488873
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32509111 eV

  energy without entropy =      -36.32509111  energy(sigma->0) =      -36.32509111


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




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


    POTLOK:  cpu time    0.0115: real time    0.0115
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.0305: real time    0.0305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0478: real time    0.0478

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.9592369E-04  (-0.1972642E-04)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3742130 magnetization 

 Broyden mixing:
  rms(total) = 0.27812E-02    rms(broyden)= 0.27804E-02
  rms(prec ) = 0.41453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1092
  1.0154  2.0177  2.7019  2.7019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -53.87122982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27227512
  PAW double counting   =      1512.29693825    -1514.96551723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.54295768
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32518704 eV

  energy without entropy =      -36.32518704  energy(sigma->0) =      -36.32518704


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




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


    POTLOK:  cpu time    0.0236: real time    0.0237
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.0536: real time    0.0536
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0851: real time    0.0853

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.4354591E-04  (-0.4179952E-05)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3742224 magnetization 

 Broyden mixing:
  rms(total) = 0.37838E-03    rms(broyden)= 0.37821E-03
  rms(prec ) = 0.61788E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8818
  2.8177  2.4872  2.0290  1.0377  1.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -53.89515243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27450961
  PAW double counting   =      1507.89385337    -1510.56145092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.56362082
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32523058 eV

  energy without entropy =      -36.32523058  energy(sigma->0) =      -36.32523058


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




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


    POTLOK:  cpu time    0.0120: real time    0.0120
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0276: real time    0.0276
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0413: real time    0.0414

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.4884848E-06  (-0.7186451E-07)
 number of electron      15.9999998 magnetization 
 augmentation part        0.3742224 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -53.90239564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.27516523
  PAW double counting   =      1508.60655468    -1511.27437021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.57042688
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32523010 eV

  energy without entropy =      -36.32523010  energy(sigma->0) =      -36.32523010


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.5498       2 -45.5498       3 -45.5498       4 -45.5498
 
 
 
 E-fermi :   9.0265     XC(G=0): -13.1956     alpha+bet :-17.4857

 Fermi energy:         9.0264724176

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2218      2.00000
      2      -7.0252      2.00000
      3      -0.2329      2.00000
      4       3.3041      2.00000
      5       4.7616      2.00000
      6       5.4743      2.00000
      7       7.1221      2.00000
      8       7.1748      2.00000
      9      15.8650      0.00000
     10      16.8023      0.00000
     11      17.3311      0.00000
     12      19.1728      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6588      2.00000
      2      -3.8567      2.00000
      3      -3.0089      2.00000
      4      -0.3576      2.00000
      5       2.1775      2.00000
      6       2.9921      2.00000
      7       4.7760      2.00000
      8       5.5638      2.00000
      9      15.9476      0.00000
     10      16.7877      0.00000
     11      17.8625      0.00000
     12      19.4489      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7295      2.00000
      2      -5.6067      2.00000
      3      -0.3738      2.00000
      4       1.4630      2.00000
      5       2.5975      2.00000
      6       3.2871      2.00000
      7       5.6585      2.00000
      8       6.5462      2.00000
      9      15.8665      0.00000
     10      17.1949      0.00000
     11      17.9880      0.00000
     12      19.1362      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9827      2.00000
      2      -7.7530      2.00000
      3      -0.7944      2.00000
      4       5.3518      2.00000
      5       6.3894      2.00000
      6       6.8817      2.00000
      7       7.7355      2.00000
      8       8.5198      2.00000
      9      15.3327      0.00000
     10      16.5277      0.00000
     11      16.7227      0.00000
     12      18.6129      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1554      2.00000
      2      -3.9465      2.00000
      3      -2.0311      2.00000
      4      -0.8545      2.00000
      5      -0.0697      2.00000
      6       2.5954      2.00000
      7       3.7946      2.00000
      8       4.8932      2.00000
      9      15.2577      0.00000
     10      18.4808      0.00000
     11      19.4296      0.00000
     12      20.3086      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.0109      2.00000
      2      -4.9367      2.00000
      3      -1.8942      2.00000
      4       0.8475      2.00000
      5       1.9069      2.00000
      6       4.1394      2.00000
      7       5.9744      2.00000
      8       6.3849      2.00000
      9      14.6179      0.00000
     10      16.5738      0.00000
     11      17.2541      0.00000
     12      19.2305      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
  9.443  12.540  -0.000   0.000   0.000   0.000   0.000  -0.000
 12.540  16.651  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -3.671  -0.000  -0.000   7.190   0.000   0.000
  0.000   0.000  -0.000  -3.671   0.000   0.000   7.190  -0.000
  0.000   0.000  -0.000   0.000  -3.671   0.000  -0.000   7.190
  0.000   0.000   7.190   0.000   0.000 -16.180  -0.000  -0.000
  0.000   0.000   0.000   7.190  -0.000  -0.000 -16.181   0.000
 -0.000  -0.000   0.000  -0.000   7.190  -0.000   0.000 -16.180
 total augmentation occupancy for first ion, spin component:           1
  7.375  -3.244   0.000  -0.045  -0.000   0.000  -0.007  -0.000
 -3.244   1.513   0.000   0.024  -0.000   0.000   0.004   0.000
  0.000   0.000   1.562  -0.000  -0.000   0.128  -0.000  -0.000
 -0.045   0.024  -0.000   1.531   0.000   0.000   0.125   0.000
 -0.000  -0.000  -0.000   0.000   1.562  -0.000   0.000   0.128
  0.000   0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004  -0.000   0.125   0.000   0.000   0.012  -0.000
 -0.000   0.000  -0.000   0.000   0.128  -0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0009: real time    0.0010
    FORNL :  cpu time    0.0063: real time    0.0064
    STRESS:  cpu time    0.0185: real time    0.0185
    FORCOR:  cpu time    0.0121: real time    0.0121
    FORHAR:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0005: real time    0.0005
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.32782    57.32782    57.32782
  Ewald    -230.62121  -230.62121  -231.27949    -0.00000     0.00000     0.00000
  Hartree    17.35019    17.35019    19.20248    -0.00000    -0.00000    -0.00000
  E(xc)     -60.73800   -60.73800   -60.70439    -0.00000    -0.00000    -0.00000
  Local     -22.37129   -22.37131   -24.14609    -0.00001    -0.00000    -0.00000
  n-local   -14.34182   -13.86635   -13.83076    -0.25971    -0.00199    -0.05139
  augment    -1.42101    -1.42100    -1.42019     0.00002     0.00000    -0.00000
  Kinetic   253.64014   254.83182   254.90212     0.53100     0.53610    -0.15435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34161    -0.34161     0.05149     0.00000     0.00000    -0.00000
  in kB     -23.87251   -23.87251     3.59801     0.00000     0.00000    -0.00000
  external pressure =      -14.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.000000000     0.397374146  0.229424070  0.000000000
    -1.258260018  2.179370280  0.000000000     0.000000000  0.458848140  0.000000000
     0.000000000  0.000000000  4.180357041     0.000000000  0.000000000  0.239214017

  length of vectors
     2.516520035  2.516520035  4.180357041     0.458848140  0.458848140  0.239214017


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.894E-08 -.577E-07 -.499E+01   -.831E-11 0.481E-11 0.505E+01   0.171E-16 0.481E-17 0.199E+00   -.131E-07 0.754E-08 0.167E-03
   -.894E-08 0.577E-07 0.499E+01   0.831E-11 -.481E-11 -.505E+01   -.149E-16 0.141E-17 -.199E+00   0.131E-07 -.754E-08 -.167E-03
   -.545E-07 -.211E-07 -.499E+01   0.831E-11 -.481E-11 0.505E+01   -.186E-16 0.544E-17 0.199E+00   0.131E-07 -.754E-08 0.167E-03
   0.545E-07 0.211E-07 0.499E+01   -.831E-11 0.481E-11 -.505E+01   0.213E-16 -.716E-17 -.199E+00   -.131E-07 0.754E-08 -.167E-03
 -----------------------------------------------------------------------------------------------
   -.583E-13 0.378E-12 -.107E-11   0.152E-14 0.994E-16 0.355E-14   0.490E-17 0.450E-17 0.278E-16   -.604E-14 -.323E-15 -.214E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45291      0.25999         0.000000      0.000000      0.252633
      1.25826      0.72646      3.92036         0.000000      0.000000     -0.252633
      1.25826      0.72646      2.35017         0.000000     -0.000000      0.252633
      0.00000      1.45291      1.83019        -0.000000     -0.000000     -0.252633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32523010 eV

  energy  without entropy=      -36.32523010  energy(sigma->0) =      -36.32523010
  enthalpy is  TOTEN    =       -36.32521579 eV   P V=        0.00001431



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


    POTLOK:  cpu time    0.0130: real time    0.0130


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




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


    WAVPRE:  cpu time    0.0028: real time    0.0030
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.5484: real time    0.5573


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


    POTLOK:  cpu time    0.0117: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0271: real time    0.0272
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0446: real time    0.0448

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2106063E-02  (-0.5216075E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3746167 magnetization 

 Broyden mixing:
  rms(total) = 0.42037E-02    rms(broyden)= 0.41958E-02
  rms(prec ) = 0.76450E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.41528580
  Ewald energy   TEWEN  =      -692.92269725
  -Hartree energ DENC   =       -53.90193965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30109817
  PAW double counting   =      1508.58977401    -1511.25767913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.85513472
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32733665 eV

  energy without entropy =      -36.32733665  energy(sigma->0) =      -36.32733665


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




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


    POTLOK:  cpu time    0.0137: real time    0.0138
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.0327: real time    0.0327
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0040
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0529: real time    0.0531

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2671476E-04  (-0.4895197E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3746859 magnetization 

 Broyden mixing:
  rms(total) = 0.26596E-02    rms(broyden)= 0.26589E-02
  rms(prec ) = 0.47973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1124
  2.1124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.41528580
  Ewald energy   TEWEN  =      -692.92269725
  -Hartree energ DENC   =       -53.86588075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.29807937
  PAW double counting   =      1510.01393388    -1512.68214952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.82237842
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32736336 eV

  energy without entropy =      -36.32736336  energy(sigma->0) =      -36.32736336


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




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


    POTLOK:  cpu time    0.0117: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0307: real time    0.0308
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0481: real time    0.0483

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.9968067E-05  (-0.2310241E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3747223 magnetization 

 Broyden mixing:
  rms(total) = 0.45355E-03    rms(broyden)= 0.45323E-03
  rms(prec ) = 0.58018E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5580
  0.9884  2.1275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.41528580
  Ewald energy   TEWEN  =      -692.92269725
  -Hartree energ DENC   =       -53.82068714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.29436830
  PAW double counting   =      1512.15390894    -1514.82258251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.78136378
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32735339 eV

  energy without entropy =      -36.32735339  energy(sigma->0) =      -36.32735339


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




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


    POTLOK:  cpu time    0.0115: real time    0.0115
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0249: real time    0.0250
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0381: real time    0.0383

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.3255650E-07  (-0.4728901E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3747223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.41528580
  Ewald energy   TEWEN  =      -692.92269725
  -Hartree energ DENC   =       -53.82315114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.29458114
  PAW double counting   =      1511.95603310    -1514.62490253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.78381076
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32735343 eV

  energy without entropy =      -36.32735343  energy(sigma->0) =      -36.32735343


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.5280       2 -45.5280       3 -45.5280       4 -45.5280
 
 
 
 E-fermi :   9.0569     XC(G=0): -13.2038     alpha+bet :-17.5124

 Fermi energy:         9.0568753682

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2173      2.00000
      2      -7.0201      2.00000
      3      -0.2521      2.00000
      4       3.3393      2.00000
      5       4.7907      2.00000
      6       5.5065      2.00000
      7       7.1023      2.00000
      8       7.2238      2.00000
      9      15.8935      0.00000
     10      16.8156      0.00000
     11      17.3992      0.00000
     12      19.2052      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6474      2.00000
      2      -3.8480      2.00000
      3      -2.9882      2.00000
      4      -0.3359      2.00000
      5       2.1888      2.00000
      6       2.9977      2.00000
      7       4.8034      2.00000
      8       5.5566      2.00000
      9      15.9473      0.00000
     10      16.8282      0.00000
     11      17.9194      0.00000
     12      19.4501      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7221      2.00000
      2      -5.5987      2.00000
      3      -0.3632      2.00000
      4       1.4630      2.00000
      5       2.6231      2.00000
      6       3.3200      2.00000
      7       5.6997      2.00000
      8       6.5247      2.00000
      9      15.8874      0.00000
     10      17.2544      0.00000
     11      17.9994      0.00000
     12      19.1575      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9797      2.00000
      2      -7.7494      2.00000
      3      -0.8138      2.00000
      4       5.3895      2.00000
      5       6.4293      2.00000
      6       6.8531      2.00000
      7       7.7754      2.00000
      8       8.5736      2.00000
      9      15.3552      0.00000
     10      16.5381      0.00000
     11      16.7923      0.00000
     12      18.6633      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1414      2.00000
      2      -3.9335      2.00000
      3      -2.0115      2.00000
      4      -0.8326      2.00000
      5      -0.0482      2.00000
      6       2.6273      2.00000
      7       3.7816      2.00000
      8       4.8767      2.00000
      9      15.2230      0.00000
     10      18.5462      0.00000
     11      19.5003      0.00000
     12      20.3545      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -8.0021      2.00000
      2      -4.9276      2.00000
      3      -1.8758      2.00000
      4       0.8672      2.00000
      5       1.8991      2.00000
      6       4.1755      2.00000
      7       5.9480      2.00000
      8       6.4347      2.00000
      9      14.6504      0.00000
     10      16.6432      0.00000
     11      17.2670      0.00000
     12      19.1996      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
  9.441  12.538  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.538  16.648  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.669  -0.000  -0.000   7.188   0.000   0.000
  0.000   0.000  -0.000  -3.670   0.000   0.000   7.188  -0.000
  0.000   0.000  -0.000   0.000  -3.669   0.000  -0.000   7.188
  0.000   0.000   7.188   0.000   0.000 -16.175  -0.000  -0.000
 -0.000  -0.000   0.000   7.188  -0.000  -0.000 -16.176   0.000
 -0.000  -0.000   0.000  -0.000   7.188  -0.000   0.000 -16.175
 total augmentation occupancy for first ion, spin component:           1
  7.388  -3.252  -0.000  -0.040   0.000  -0.000  -0.007  -0.000
 -3.252   1.517   0.000   0.021  -0.000  -0.000   0.004   0.000
 -0.000   0.000   1.562  -0.000  -0.000   0.128   0.000  -0.000
 -0.040   0.021  -0.000   1.536   0.000   0.000   0.126   0.000
  0.000  -0.000  -0.000   0.000   1.562  -0.000   0.000   0.128
 -0.000  -0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004   0.000   0.126   0.000   0.000   0.012   0.000
 -0.000   0.000  -0.000   0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0008: real time    0.0009
    FORNL :  cpu time    0.0057: real time    0.0057
    STRESS:  cpu time    0.0230: real time    0.0230
    FORCOR:  cpu time    0.0125: real time    0.0125
    FORHAR:  cpu time    0.0024: real time    0.0024
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.41529    57.41529    57.41529
  Ewald    -231.55830  -231.55830  -229.80591    -0.00000     0.00000     0.00000
  Hartree    17.22381    17.22381    19.37661    -0.00000    -0.00000    -0.00000
  E(xc)     -60.75941   -60.75941   -60.71799    -0.00000    -0.00000    -0.00000
  Local     -21.52327   -21.52328   -25.61044    -0.00001    -0.00000    -0.00000
  n-local   -14.39349   -13.91182   -13.82602    -0.26216    -0.00592    -0.04726
  augment    -1.42299    -1.42297    -1.42435     0.00002     0.00000     0.00000
  Kinetic   253.99909   255.15033   254.60833     0.54725     0.57155    -0.19102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20282    -0.20282     0.01553     0.00000     0.00000    -0.00000
  in kB     -14.19495   -14.19495     1.08693     0.00000     0.00000    -0.00000
  external pressure =       -9.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.89
      direct lattice vectors                 reciprocal lattice vectors
     2.514446306  0.000000000 -0.000000000     0.397701871  0.229613282 -0.000000000
    -1.257223153  2.177574377  0.000000000    -0.000000000  0.459226564 -0.000000000
     0.000000000  0.000000000  4.180876068     0.000000000  0.000000000  0.239184320

  length of vectors
     2.514446306  2.514446306  4.180876068     0.459226564  0.459226564  0.239184320


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E-07 -.571E-07 -.488E+01   -.825E-11 0.472E-11 0.484E+01   -.167E-16 -.315E-17 0.136E+00   0.131E-07 -.755E-08 0.507E-03
   -.141E-07 0.571E-07 0.488E+01   0.825E-11 -.472E-11 -.484E+01   0.179E-16 0.270E-17 -.136E+00   -.131E-07 0.755E-08 -.507E-03
   -.565E-07 -.163E-07 -.488E+01   0.825E-11 -.473E-11 0.484E+01   0.849E-17 -.371E-17 0.136E+00   -.131E-07 0.755E-08 0.507E-03
   0.565E-07 0.163E-07 0.488E+01   -.826E-11 0.473E-11 -.484E+01   -.597E-17 0.202E-17 -.136E+00   0.131E-07 -.755E-08 -.507E-03
 -----------------------------------------------------------------------------------------------
   -.210E-13 0.303E-12 -.128E-11   -.426E-14 0.210E-14 0.178E-14   0.368E-17 -.214E-17 -.278E-16   0.365E-14 0.408E-14 0.955E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45172      0.26246         0.000000      0.000000      0.089171
      1.25722      0.72586      3.91841        -0.000000     -0.000000     -0.089171
      1.25722      0.72586      2.35290         0.000000      0.000000      0.089171
      0.00000      1.45172      1.82798        -0.000000     -0.000000     -0.089171
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32735343 eV

  energy  without entropy=      -36.32735343  energy(sigma->0) =      -36.32735343
  enthalpy is  TOTEN    =       -36.32733914 eV   P V=        0.00001429

 d Force = 0.1666533E-02[ 0.870E-03, 0.246E-02]  d Energy = 0.2123353E-02-0.457E-03
 d Force = 0.4818738E-01[ 0.472E-01, 0.492E-01]  d Ewald  = 0.4005836E+00-0.352E+00


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


    POTLOK:  cpu time    0.0128: real time    0.0128


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


 Steepest descent step on ions:
 trial-energy change:   -0.002123  1 .order   -0.002119   -0.003033   -0.001206
  (g-gl).g = 0.303E-02      g.g   = 0.303E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.246E-02   g(Stress)= 0.569E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.65991  (harmonic =   1.65991) maximal distance =0.00404610
 next E    =   -36.327733   (d E  =  -0.00252)


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


    WAVPRE:  cpu time    0.0026: real time    0.0026
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.2516: real time    0.2524


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


    POTLOK:  cpu time    0.0113: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0261: real time    0.0261
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0433: real time    0.0433

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.3868612E-03  (-0.2275662E-02)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3749851 magnetization 

 Broyden mixing:
  rms(total) = 0.27581E-02    rms(broyden)= 0.27529E-02
  rms(prec ) = 0.50238E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.47312439
  Ewald energy   TEWEN  =      -693.18701980
  -Hartree energ DENC   =       -53.82317267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31177038
  PAW double counting   =      1511.74902868    -1514.41822098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.97306306
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32774026 eV

  energy without entropy =      -36.32774026  energy(sigma->0) =      -36.32774026


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




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


    POTLOK:  cpu time    0.0116: real time    0.0116
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0306: real time    0.0306
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0478: real time    0.0478

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1225141E-04  (-0.2178603E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3750301 magnetization 

 Broyden mixing:
  rms(total) = 0.17549E-02    rms(broyden)= 0.17544E-02
  rms(prec ) = 0.31671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1080
  2.1080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.47312439
  Ewald energy   TEWEN  =      -693.18701980
  -Hartree energ DENC   =       -53.79930997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30977108
  PAW double counting   =      1512.67474863    -1515.34414793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.95139440
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32775251 eV

  energy without entropy =      -36.32775251  energy(sigma->0) =      -36.32775251


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




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


    POTLOK:  cpu time    0.0117: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0298: real time    0.0298
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0473: real time    0.0473

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.4239952E-05  (-0.1017380E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3750542 magnetization 

 Broyden mixing:
  rms(total) = 0.30037E-03    rms(broyden)= 0.30015E-03
  rms(prec ) = 0.38452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  0.9878  2.1270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.47312439
  Ewald energy   TEWEN  =      -693.18701980
  -Hartree energ DENC   =       -53.76930313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30730538
  PAW double counting   =      1514.07844646    -1516.74814260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.92415435
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32774827 eV

  energy without entropy =      -36.32774827  energy(sigma->0) =      -36.32774827


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




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


    POTLOK:  cpu time    0.0149: real time    0.0149
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0239: real time    0.0239
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0406: real time    0.0406

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.2578690E-07  (-0.2120947E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3750542 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.47312439
  Ewald energy   TEWEN  =      -693.18701980
  -Hartree energ DENC   =       -53.77095626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30744802
  PAW double counting   =      1513.94659479    -1516.61642023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.92579411
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32774829 eV

  energy without entropy =      -36.32774829  energy(sigma->0) =      -36.32774829


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.5135       2 -45.5135       3 -45.5135       4 -45.5135
 
 
 
 E-fermi :   9.0815     XC(G=0): -13.2092     alpha+bet :-17.5300

 Fermi energy:         9.0814937014

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2144      2.00000
      2      -7.0167      2.00000
      3      -0.2648      2.00000
      4       3.3626      2.00000
      5       4.8098      2.00000
      6       5.5275      2.00000
      7       7.0900      2.00000
      8       7.2564      2.00000
      9      15.9115      0.00000
     10      16.8239      0.00000
     11      17.4450      0.00000
     12      19.2267      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6398      2.00000
      2      -3.8423      2.00000
      3      -2.9744      2.00000
      4      -0.3215      2.00000
      5       2.1957      2.00000
      6       3.0021      2.00000
      7       4.8204      2.00000
      8       5.5531      2.00000
      9      15.9456      0.00000
     10      16.8547      0.00000
     11      17.9576      0.00000
     12      19.4510      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7172      2.00000
      2      -5.5934      2.00000
      3      -0.3566      2.00000
      4       1.4633      2.00000
      5       2.6400      2.00000
      6       3.3418      2.00000
      7       5.7267      2.00000
      8       6.5111      2.00000
      9      15.9003      0.00000
     10      17.2913      0.00000
     11      18.0096      0.00000
     12      19.1714      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9777      2.00000
      2      -7.7470      2.00000
      3      -0.8266      2.00000
      4       5.4144      2.00000
      5       6.4558      2.00000
      6       6.8333      2.00000
      7       7.8029      2.00000
      8       8.6094      2.00000
      9      15.3698      0.00000
     10      16.5450      0.00000
     11      16.8388      0.00000
     12      18.6964      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1321      2.00000
      2      -3.9249      2.00000
      3      -1.9985      2.00000
      4      -0.8182      2.00000
      5      -0.0339      2.00000
      6       2.6484      2.00000
      7       3.7730      2.00000
      8       4.8660      2.00000
      9      15.1999      0.00000
     10      18.5884      0.00000
     11      19.5452      0.00000
     12      20.3862      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9963      2.00000
      2      -4.9216      2.00000
      3      -1.8637      2.00000
      4       0.8801      2.00000
      5       1.8942      2.00000
      6       4.1995      2.00000
      7       5.9307      2.00000
      8       6.4678      2.00000
      9      14.6714      0.00000
     10      16.6883      0.00000
     11      17.2758      0.00000
     12      19.1793      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
  9.441  12.537  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.537  16.647  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.669  -0.000  -0.000   7.186   0.000   0.000
  0.000   0.000  -0.000  -3.669   0.000   0.000   7.187  -0.000
  0.000   0.000  -0.000   0.000  -3.669   0.000  -0.000   7.186
  0.000   0.000   7.186   0.000   0.000 -16.171  -0.000  -0.000
 -0.000  -0.000   0.000   7.187  -0.000  -0.000 -16.173   0.000
 -0.000  -0.000   0.000  -0.000   7.186  -0.000   0.000 -16.171
 total augmentation occupancy for first ion, spin component:           1
  7.396  -3.257  -0.000  -0.036  -0.000  -0.000  -0.006  -0.000
 -3.257   1.519   0.000   0.019   0.000   0.000   0.003  -0.000
 -0.000   0.000   1.561  -0.000  -0.000   0.128  -0.000  -0.000
 -0.036   0.019   0.000   1.540   0.000  -0.000   0.127   0.000
 -0.000   0.000  -0.000   0.000   1.561  -0.000   0.000   0.128
 -0.000   0.000   0.128  -0.000  -0.000   0.012  -0.000  -0.000
 -0.006   0.003  -0.000   0.127   0.000   0.000   0.012   0.000
 -0.000  -0.000  -0.000   0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0040: real time    0.0040
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0053: real time    0.0053
    STRESS:  cpu time    0.0183: real time    0.0183
    FORCOR:  cpu time    0.0114: real time    0.0114
    FORHAR:  cpu time    0.0024: real time    0.0024
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.47312    57.47312    57.47312
  Ewald    -232.18058  -232.18058  -228.82567    -0.00000     0.00000    -0.00000
  Hartree    17.13942    17.13942    19.49281    -0.00000    -0.00000    -0.00000
  E(xc)     -60.77353   -60.77353   -60.72714    -0.00000    -0.00000    -0.00000
  Local     -20.95916   -20.95917   -26.58492    -0.00001    -0.00000    -0.00000
  n-local   -14.42754   -13.94187   -13.82294    -0.26377    -0.00860    -0.04448
  augment    -1.42428    -1.42426    -1.42711     0.00002     0.00000    -0.00000
  Kinetic   254.23664   255.36118   254.41344     0.55802     0.59549    -0.21569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11079    -0.11079    -0.00843     0.00000    -0.00000     0.00000
  in kB      -7.76193    -7.76193    -0.59033     0.00000    -0.00000     0.00000
  external pressure =       -5.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.87
      direct lattice vectors                 reciprocal lattice vectors
     2.513077832  0.000000000 -0.000000000     0.397918436  0.229738316 -0.000000000
    -1.256538916  2.176389244  0.000000000    -0.000000000  0.459476632 -0.000000000
     0.000000000  0.000000000  4.181218579     0.000000000  0.000000000  0.239164727

  length of vectors
     2.513077832  2.513077832  4.181218579     0.459476632  0.459476632  0.239164727


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E-07 -.547E-07 -.481E+01   -.831E-11 0.481E-11 0.469E+01   -.449E-17 -.361E-18 0.939E-01   0.874E-08 -.505E-08 0.340E-03
   -.187E-07 0.547E-07 0.481E+01   0.831E-11 -.481E-11 -.469E+01   -.132E-16 0.822E-18 -.939E-01   -.874E-08 0.505E-08 -.340E-03
   -.567E-07 -.112E-07 -.481E+01   0.831E-11 -.482E-11 0.469E+01   -.538E-17 0.157E-17 0.939E-01   -.874E-08 0.505E-08 0.340E-03
   0.567E-07 0.112E-07 0.481E+01   -.831E-11 0.482E-11 -.469E+01   0.859E-18 0.276E-18 -.939E-01   0.874E-08 -.505E-08 -.340E-03
 -----------------------------------------------------------------------------------------------
   0.109E-12 0.264E-12 -.150E-11   -.671E-15 -.841E-15 0.888E-15   -.222E-16 0.230E-17 0.000E+00   -.381E-14 -.117E-15 0.370E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45093      0.26409         0.000000     -0.000000     -0.020129
      1.25654      0.72546      3.91713        -0.000000      0.000000      0.020129
      1.25654      0.72546      2.35470        -0.000000     -0.000000     -0.020129
      0.00000      1.45093      1.82652         0.000000      0.000000      0.020129
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32774829 eV

  energy  without entropy=      -36.32774829  energy(sigma->0) =      -36.32774829
  enthalpy is  TOTEN    =       -36.32773402 eV   P V=        0.00001427

 d Force = 0.2221367E-03[-0.130E-03, 0.574E-03]  d Energy = 0.3948803E-03-0.173E-03
 d Force = 0.3065119E-01[ 0.302E-01, 0.311E-01]  d Ewald  = 0.2643225E+00-0.234E+00


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


    POTLOK:  cpu time    0.0131: real time    0.0132


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




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


    WAVPRE:  cpu time    0.0027: real time    0.0027
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.2416: real time    0.2418


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


    POTLOK:  cpu time    0.0131: real time    0.0132
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0363: real time    0.0363
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0040
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0556: real time    0.0556

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.6973931E-04  (-0.7984357E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3752422 magnetization 

 Broyden mixing:
  rms(total) = 0.17317E-02    rms(broyden)= 0.17309E-02
  rms(prec ) = 0.34586E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.51217925
  Ewald energy   TEWEN  =      -693.34204079
  -Hartree energ DENC   =       -53.78475692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31972277
  PAW double counting   =      1513.80904501    -1516.47908483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.04343081
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32781801 eV

  energy without entropy =      -36.32781801  energy(sigma->0) =      -36.32781801


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




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


    POTLOK:  cpu time    0.0112: real time    0.0112
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.0354: real time    0.0355
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0541: real time    0.0541

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4582328E-05  (-0.1911045E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3752789 magnetization 

 Broyden mixing:
  rms(total) = 0.11544E-02    rms(broyden)= 0.11543E-02
  rms(prec ) = 0.20667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7305
  1.7305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.51217925
  Ewald energy   TEWEN  =      -693.34204079
  -Hartree energ DENC   =       -53.77024009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31849425
  PAW double counting   =      1514.29487537    -1516.96508076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.03031265
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32781342 eV

  energy without entropy =      -36.32781342  energy(sigma->0) =      -36.32781342


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




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


    POTLOK:  cpu time    0.0122: real time    0.0122
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    0.0292: real time    0.0293
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0473: real time    0.0476

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.2600333E-05  (-0.5276458E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3752939 magnetization 

 Broyden mixing:
  rms(total) = 0.82033E-04    rms(broyden)= 0.81948E-04
  rms(prec ) = 0.14412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5846
  0.9857  2.1835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.51217925
  Ewald energy   TEWEN  =      -693.34204079
  -Hartree energ DENC   =       -53.75275194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31703937
  PAW double counting   =      1515.43096857    -1518.10144087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.01454889
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32781082 eV

  energy without entropy =      -36.32781082  energy(sigma->0) =      -36.32781082


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




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


    POTLOK:  cpu time    0.0115: real time    0.0115
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0201: real time    0.0201
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0333: real time    0.0334

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.5812262E-07  (-0.3099203E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3752939 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.51217925
  Ewald energy   TEWEN  =      -693.34204079
  -Hartree energ DENC   =       -53.75269850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31704345
  PAW double counting   =      1515.46306666    -1518.13362325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.01457561
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32781088 eV

  energy without entropy =      -36.32781088  energy(sigma->0) =      -36.32781088


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.5037       2 -45.5037       3 -45.5037       4 -45.5037
 
 
 
 E-fermi :   9.0913     XC(G=0): -13.2126     alpha+bet :-17.5420

 Fermi energy:         9.0913286836

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2129      2.00000
      2      -7.0155      2.00000
      3      -0.2596      2.00000
      4       3.3702      2.00000
      5       4.8180      2.00000
      6       5.5361      2.00000
      7       7.0976      2.00000
      8       7.2627      2.00000
      9      15.9242      0.00000
     10      16.8418      0.00000
     11      17.4541      0.00000
     12      19.2435      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6353      2.00000
      2      -3.8363      2.00000
      3      -2.9713      2.00000
      4      -0.3176      2.00000
      5       2.2024      2.00000
      6       3.0077      2.00000
      7       4.8261      2.00000
      8       5.5604      2.00000
      9      15.9577      0.00000
     10      16.8698      0.00000
     11      17.9650      0.00000
     12      19.4716      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7147      2.00000
      2      -5.5911      2.00000
      3      -0.3480      2.00000
      4       1.4671      2.00000
      5       2.6467      2.00000
      6       3.3480      2.00000
      7       5.7320      2.00000
      8       6.5198      2.00000
      9      15.9134      0.00000
     10      17.3001      0.00000
     11      18.0243      0.00000
     12      19.1913      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9768      2.00000
      2      -7.7464      2.00000
      3      -0.8226      2.00000
      4       5.4236      2.00000
      5       6.4651      2.00000
      6       6.8435      2.00000
      7       7.8093      2.00000
      8       8.6171      2.00000
      9      15.3848      0.00000
     10      16.5619      0.00000
     11      16.8466      0.00000
     12      18.7147      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1257      2.00000
      2      -3.9183      2.00000
      3      -1.9942      2.00000
      4      -0.8140      2.00000
      5      -0.0305      2.00000
      6       2.6506      2.00000
      7       3.7801      2.00000
      8       4.8740      2.00000
      9      15.2105      0.00000
     10      18.5947      0.00000
     11      19.5515      0.00000
     12      20.4067      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9931      2.00000
      2      -4.9185      2.00000
      3      -1.8577      2.00000
      4       0.8849      2.00000
      5       1.8994      2.00000
      6       4.2067      2.00000
      7       5.9398      2.00000
      8       6.4733      2.00000
      9      14.6864      0.00000
     10      16.6929      0.00000
     11      17.2925      0.00000
     12      19.1990      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
  9.440  12.536  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.536  16.646  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.668  -0.000  -0.000   7.185   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.186  -0.000
  0.000   0.000  -0.000   0.000  -3.668   0.000  -0.000   7.185
  0.000   0.000   7.185   0.000   0.000 -16.169  -0.000  -0.000
 -0.000  -0.000   0.000   7.186  -0.000  -0.000 -16.171   0.000
 -0.000  -0.000   0.000  -0.000   7.185  -0.000   0.000 -16.169
 total augmentation occupancy for first ion, spin component:           1
  7.403  -3.261   0.000  -0.037   0.000  -0.000  -0.006   0.000
 -3.261   1.522  -0.000   0.020   0.000   0.000   0.003   0.000
  0.000  -0.000   1.562   0.000  -0.000   0.128  -0.000  -0.000
 -0.037   0.020   0.000   1.540  -0.000   0.000   0.127  -0.000
  0.000   0.000  -0.000   0.000   1.562  -0.000   0.000   0.128
 -0.000   0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.006   0.003  -0.000   0.127   0.000   0.000   0.012   0.000
  0.000   0.000  -0.000  -0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0057: real time    0.0057
    STRESS:  cpu time    0.0181: real time    0.0181
    FORCOR:  cpu time    0.0120: real time    0.0120
    FORHAR:  cpu time    0.0026: real time    0.0027
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.51218    57.51218    57.51218
  Ewald    -232.11567  -232.11567  -229.11052    -0.00000     0.00000    -0.00000
  Hartree    17.15905    17.15905    19.43489    -0.00000    -0.00000    -0.00000
  E(xc)     -60.78275   -60.78275   -60.73711    -0.00000    -0.00000    -0.00000
  Local     -21.06531   -21.06533   -26.30577    -0.00001    -0.00000    -0.00000
  n-local   -14.44576   -13.95547   -13.83281    -0.26498    -0.00896    -0.04412
  augment    -1.42566    -1.42564    -1.42833     0.00002    -0.00000    -0.00000
  Kinetic   254.31376   255.42245   254.46541     0.56243     0.59448    -0.21448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05067    -0.05067    -0.00205     0.00000     0.00000     0.00000
  in kB      -3.55234    -3.55234    -0.14354     0.00000     0.00000     0.00000
  external pressure =       -2.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.85
      direct lattice vectors                 reciprocal lattice vectors
     2.512248134  0.000000000  0.000000000     0.398049853  0.229814190  0.000000000
    -1.256124067  2.175670704 -0.000000000    -0.000000000  0.459628379 -0.000000000
    -0.000000000  0.000000000  4.181139604    -0.000000000 -0.000000000  0.239169244

  length of vectors
     2.512248134  2.512248134  4.181139604     0.459628379  0.459628379  0.239169244


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E-07 -.553E-07 -.489E+01   -.827E-11 0.486E-11 0.478E+01   -.140E-16 0.328E-17 0.969E-01   0.137E-08 -.789E-09 -.276E-03
   -.169E-07 0.553E-07 0.489E+01   0.827E-11 -.486E-11 -.478E+01   0.139E-16 -.374E-17 -.969E-01   -.137E-08 0.789E-09 0.276E-03
   -.563E-07 -.130E-07 -.489E+01   0.826E-11 -.485E-11 0.478E+01   0.491E-17 0.574E-17 0.969E-01   -.137E-08 0.789E-09 -.276E-03
   0.563E-07 0.130E-07 0.489E+01   -.826E-11 0.485E-11 -.478E+01   -.628E-17 -.581E-17 -.969E-01   0.137E-08 -.789E-09 0.276E-03
 -----------------------------------------------------------------------------------------------
   -.253E-12 0.653E-13 -.157E-11   0.612E-15 -.126E-14 -.888E-15   -.140E-17 -.521E-18 0.000E+00   0.256E-14 0.380E-14 -.923E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45045      0.26395         0.000000     -0.000000     -0.009939
      1.25612      0.72522      3.91719        -0.000000      0.000000      0.009939
      1.25612      0.72522      2.35452         0.000000     -0.000000     -0.009939
      0.00000      1.45045      1.82662        -0.000000      0.000000      0.009939
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32781088 eV

  energy  without entropy=      -36.32781088  energy(sigma->0) =      -36.32781088
  enthalpy is  TOTEN    =       -36.32779662 eV   P V=        0.00001426

 d Force = 0.8310871E-05[ 0.549E-05, 0.111E-04]  d Energy = 0.6259868E-04-0.543E-04
 d Force =-0.2617629E-02[-0.264E-02,-0.259E-02]  d Ewald  = 0.1550210E+00-0.158E+00


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


    POTLOK:  cpu time    0.0129: real time    0.0129


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000063  1 .order   -0.000062   -0.000084   -0.000039
  (g-gl).g = 0.897E-04      g.g   = 0.750E-04  gl.gl    = 0.303E-02
 g(Force)  = 0.156E-04   g(Stress)= 0.594E-04 ortho     =-0.147E-04
 gamma     =   0.02959
 trial     =   1.13198
 opt step  =   2.10331  (harmonic =   2.10331) maximal distance =0.00025680
 next E    =   -36.327812   (d E  =  -0.00008)


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


    WAVPRE:  cpu time    0.0026: real time    0.0026
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.2533: real time    0.2538


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


    POTLOK:  cpu time    0.0116: real time    0.0116
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0317: real time    0.0317
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0490: real time    0.0490

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2293420E-04  (-0.5920215E-04)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3754571 magnetization 

 Broyden mixing:
  rms(total) = 0.14885E-02    rms(broyden)= 0.14878E-02
  rms(prec ) = 0.29795E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54572258
  Ewald energy   TEWEN  =      -693.47503254
  -Hartree energ DENC   =       -53.76434522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32756645
  PAW double counting   =      1515.44009561    -1518.11077082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.11524348
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32783376 eV

  energy without entropy =      -36.32783376  energy(sigma->0) =      -36.32783376


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




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


    POTLOK:  cpu time    0.0114: real time    0.0114
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0315: real time    0.0315
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0488: real time    0.0489

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.3361611E-05  (-0.1431279E-05)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3754889 magnetization 

 Broyden mixing:
  rms(total) = 0.98958E-03    rms(broyden)= 0.98952E-03
  rms(prec ) = 0.17790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7186
  1.7186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54572258
  Ewald energy   TEWEN  =      -693.47503254
  -Hartree energ DENC   =       -53.75190029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32651340
  PAW double counting   =      1515.85128827    -1518.52211870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.10401019
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32783040 eV

  energy without entropy =      -36.32783040  energy(sigma->0) =      -36.32783040


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




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


    POTLOK:  cpu time    0.0265: real time    0.0265
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.0314: real time    0.0314
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0658: real time    0.0659

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.1899250E-05  (-0.3901002E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755016 magnetization 

 Broyden mixing:
  rms(total) = 0.71453E-04    rms(broyden)= 0.71380E-04
  rms(prec ) = 0.12549E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5850
  0.9851  2.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54572258
  Ewald energy   TEWEN  =      -693.47503254
  -Hartree energ DENC   =       -53.73694281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32526939
  PAW double counting   =      1516.82014573    -1519.49122195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09054442
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782850 eV

  energy without entropy =      -36.32782850  energy(sigma->0) =      -36.32782850


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




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


    POTLOK:  cpu time    0.0129: real time    0.0130
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0194: real time    0.0196
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0341: real time    0.0343

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.4837761E-07  (-0.2327846E-07)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755016 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54572258
  Ewald energy   TEWEN  =      -693.47503254
  -Hartree energ DENC   =       -53.73686131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32527000
  PAW double counting   =      1516.84974256    -1519.52089247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09053594
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782854 eV

  energy without entropy =      -36.32782854  energy(sigma->0) =      -36.32782854


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4954       2 -45.4954       3 -45.4954       4 -45.4954
 
 
 
 E-fermi :   9.1028     XC(G=0): -13.2155     alpha+bet :-17.5522

 Fermi energy:         9.1028348684

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0145      2.00000
      3      -0.2550      2.00000
      4       3.3768      2.00000
      5       4.8252      2.00000
      6       5.5435      2.00000
      7       7.1041      2.00000
      8       7.2680      2.00000
      9      15.9350      0.00000
     10      16.8572      0.00000
     11      17.4620      0.00000
     12      19.2578      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6314      2.00000
      2      -3.8312      2.00000
      3      -2.9687      2.00000
      4      -0.3143      2.00000
      5       2.2082      2.00000
      6       3.0125      2.00000
      7       4.8310      2.00000
      8       5.5667      2.00000
      9      15.9680      0.00000
     10      16.8828      0.00000
     11      17.9714      0.00000
     12      19.4892      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7125      2.00000
      2      -5.5891      2.00000
      3      -0.3406      2.00000
      4       1.4703      2.00000
      5       2.6524      2.00000
      6       3.3533      2.00000
      7       5.7366      2.00000
      8       6.5273      2.00000
      9      15.9245      0.00000
     10      17.3076      0.00000
     11      18.0369      0.00000
     12      19.2084      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8192      2.00000
      4       5.4315      2.00000
      5       6.4731      2.00000
      6       6.8523      2.00000
      7       7.8148      2.00000
      8       8.6236      2.00000
      9      15.3977      0.00000
     10      16.5765      0.00000
     11      16.8533      0.00000
     12      18.7303      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1203      2.00000
      2      -3.9126      2.00000
      3      -1.9906      2.00000
      4      -0.8104      2.00000
      5      -0.0276      2.00000
      6       2.6524      2.00000
      7       3.7862      2.00000
      8       4.8808      2.00000
      9      15.2195      0.00000
     10      18.6002      0.00000
     11      19.5570      0.00000
     12      20.4243      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9904      2.00000
      2      -4.9158      2.00000
      3      -1.8526      2.00000
      4       0.8891      2.00000
      5       1.9038      2.00000
      6       4.2129      2.00000
      7       5.9477      2.00000
      8       6.4780      2.00000
      9      14.6993      0.00000
     10      16.6967      0.00000
     11      17.3068      0.00000
     12      19.2159      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.668  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.668   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.409  -3.264  -0.000  -0.039  -0.000  -0.000  -0.007  -0.000
 -3.264   1.523  -0.000   0.020   0.000  -0.000   0.004  -0.000
 -0.000  -0.000   1.563  -0.000  -0.000   0.128   0.000  -0.000
 -0.039   0.020  -0.000   1.540   0.000   0.000   0.127  -0.000
 -0.000   0.000  -0.000   0.000   1.563  -0.000  -0.000   0.128
 -0.000  -0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004   0.000   0.127  -0.000   0.000   0.012   0.000
 -0.000  -0.000  -0.000  -0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0038: real time    0.0038
    FORLOC:  cpu time    0.0008: real time    0.0009
    FORNL :  cpu time    0.0057: real time    0.0058
    STRESS:  cpu time    0.0190: real time    0.0191
    FORCOR:  cpu time    0.0124: real time    0.0124
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54572    57.54572    57.54572
  Ewald    -232.05987  -232.05987  -229.35510    -0.00000     0.00000    -0.00000
  Hartree    17.17608    17.17608    19.38495    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79067   -60.79067   -60.74559    -0.00000    -0.00000    -0.00000
  Local     -21.15686   -21.15688   -26.06512    -0.00001    -0.00000    -0.00000
  n-local   -14.46142   -13.96717   -13.84143    -0.26603    -0.00927    -0.04381
  augment    -1.42684    -1.42683    -1.42938     0.00002    -0.00000    -0.00000
  Kinetic   254.37986   255.47497   254.51083     0.56621     0.59361    -0.21343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00067     0.00067     0.00488     0.00000     0.00000     0.00000
  in kB       0.04673     0.04673     0.34255     0.00000     0.00000     0.00000
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511536187  0.000000000  0.000000000     0.398162688  0.229879335  0.000000000
    -1.255768094  2.175054141 -0.000000000    -0.000000000  0.459758671  0.000000000
    -0.000000000 -0.000000000  4.181071837    -0.000000000 -0.000000000  0.239173121

  length of vectors
     2.511536187  2.511536187  4.181071837     0.459758671  0.459758671  0.239173121


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.832E-11 0.480E-11 0.486E+01   -.125E-16 0.922E-17 0.995E-01   0.125E-08 -.720E-09 -.241E-03
   -.153E-07 0.557E-07 0.496E+01   0.833E-11 -.481E-11 -.486E+01   0.207E-17 -.157E-17 -.995E-01   -.125E-08 0.720E-09 0.241E-03
   -.559E-07 -.146E-07 -.496E+01   0.832E-11 -.481E-11 0.486E+01   -.198E-17 0.101E-17 0.995E-01   -.125E-08 0.720E-09 -.241E-03
   0.559E-07 0.146E-07 0.496E+01   -.832E-11 0.480E-11 -.486E+01   -.764E-17 -.146E-17 -.995E-01   0.125E-08 -.720E-09 0.241E-03
 -----------------------------------------------------------------------------------------------
   -.137E-12 0.322E-12 -.137E-11   0.357E-14 -.394E-14 0.355E-14   -.201E-16 0.719E-17 0.000E+00   -.641E-15 -.194E-14 -.548E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45004      0.26383         0.000000      0.000000     -0.001307
      1.25577      0.72502      3.91725        -0.000000     -0.000000      0.001307
      1.25577      0.72502      2.35436         0.000000      0.000000     -0.001307
      0.00000      1.45004      1.82671        -0.000000     -0.000000      0.001307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782854 eV

  energy  without entropy=      -36.32782854  energy(sigma->0) =      -36.32782854
  enthalpy is  TOTEN    =       -36.32781429 eV   P V=        0.00001426

 d Force = 0.2667384E-05[ 0.620E-06, 0.471E-05]  d Energy = 0.1767191E-04-0.150E-04
 d Force =-0.2285115E-02[-0.230E-02,-0.227E-02]  d Ewald  = 0.1329917E+00-0.135E+00


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


    POTLOK:  cpu time    0.0134: real time    0.0135


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




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


    WAVPRE:  cpu time    0.0028: real time    0.0028
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.2629: real time    0.2634


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


    POTLOK:  cpu time    0.0125: real time    0.0126
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0206: real time    0.0207
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0391: real time    0.0393

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.9372673E-07  (-0.4750899E-08)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755018 magnetization 

 Broyden mixing:
  rms(total) = 0.15113E-04    rms(broyden)= 0.15110E-04
  rms(prec ) = 0.27051E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54589574
  Ewald energy   TEWEN  =      -693.47571870
  -Hartree energ DENC   =       -53.73714736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32535248
  PAW double counting   =      1516.82959578    -1519.50084814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09135492
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782859 eV

  energy without entropy =      -36.32782859  energy(sigma->0) =      -36.32782859


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




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


    POTLOK:  cpu time    0.0116: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0202: real time    0.0204
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0337: real time    0.0339

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.1388912E-08  (-0.3232779E-09)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755018 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54589574
  Ewald energy   TEWEN  =      -693.47571870
  -Hartree energ DENC   =       -53.73704685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32534411
  PAW double counting   =      1516.82798203    -1519.49923861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09126699
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782859 eV

  energy without entropy =      -36.32782859  energy(sigma->0) =      -36.32782859


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4952       2 -45.4952       3 -45.4952       4 -45.4952
 
 
 
 E-fermi :   9.1029     XC(G=0): -13.2156     alpha+bet :-17.5522

 Fermi energy:         9.1029033810

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0144      2.00000
      3      -0.2550      2.00000
      4       3.3768      2.00000
      5       4.8252      2.00000
      6       5.5435      2.00000
      7       7.1041      2.00000
      8       7.2681      2.00000
      9      15.9351      0.00000
     10      16.8574      0.00000
     11      17.4620      0.00000
     12      19.2579      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6314      2.00000
      2      -3.8311      2.00000
      3      -2.9687      2.00000
      4      -0.3142      2.00000
      5       2.2082      2.00000
      6       3.0125      2.00000
      7       4.8310      2.00000
      8       5.5668      2.00000
      9      15.9681      0.00000
     10      16.8828      0.00000
     11      17.9714      0.00000
     12      19.4893      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7125      2.00000
      2      -5.5890      2.00000
      3      -0.3406      2.00000
      4       1.4704      2.00000
      5       2.6524      2.00000
      6       3.3534      2.00000
      7       5.7366      2.00000
      8       6.5273      2.00000
      9      15.9246      0.00000
     10      17.3077      0.00000
     11      18.0369      0.00000
     12      19.2085      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8191      2.00000
      4       5.4315      2.00000
      5       6.4732      2.00000
      6       6.8524      2.00000
      7       7.8148      2.00000
      8       8.6237      2.00000
      9      15.3978      0.00000
     10      16.5766      0.00000
     11      16.8533      0.00000
     12      18.7304      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.9126      2.00000
      3      -1.9906      2.00000
      4      -0.8104      2.00000
      5      -0.0276      2.00000
      6       2.6525      2.00000
      7       3.7863      2.00000
      8       4.8809      2.00000
      9      15.2196      0.00000
     10      18.6002      0.00000
     11      19.5571      0.00000
     12      20.4244      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9903      2.00000
      2      -4.9158      2.00000
      3      -1.8525      2.00000
      4       0.8891      2.00000
      5       1.9039      2.00000
      6       4.2129      2.00000
      7       5.9477      2.00000
      8       6.4780      2.00000
      9      14.6994      0.00000
     10      16.6967      0.00000
     11      17.3068      0.00000
     12      19.2161      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.264  -0.000  -0.039  -0.000  -0.000  -0.007  -0.000
 -3.264   1.523   0.000   0.021   0.000  -0.000   0.004  -0.000
 -0.000   0.000   1.563  -0.000  -0.000   0.128   0.000  -0.000
 -0.039   0.021  -0.000   1.540   0.000  -0.000   0.127  -0.000
 -0.000   0.000  -0.000   0.000   1.563  -0.000   0.000   0.128
 -0.000  -0.000   0.128  -0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004   0.000   0.127   0.000   0.000   0.012   0.000
 -0.000  -0.000  -0.000  -0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0058: real time    0.0058
    STRESS:  cpu time    0.0184: real time    0.0185
    FORCOR:  cpu time    0.0124: real time    0.0125
    FORHAR:  cpu time    0.0027: real time    0.0027
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54590    57.54590    57.54590
  Ewald    -232.05959  -232.05959  -229.35636    -0.00000     0.00000    -0.00000
  Hartree    17.17617    17.17617    19.38458    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79075   -60.79075   -60.74568    -0.00000    -0.00000    -0.00000
  Local     -21.15743   -21.15745   -26.06367    -0.00001    -0.00000    -0.00000
  n-local   -14.46150   -13.96724   -13.84157    -0.26603    -0.00927    -0.04381
  augment    -1.42685    -1.42683    -1.42939     0.00002    -0.00000    -0.00000
  Kinetic   254.37994   255.47499   254.51120     0.56624     0.59362    -0.21343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00055     0.00055     0.00501     0.00000     0.00000     0.00000
  in kB       0.03846     0.03846     0.35147     0.00000     0.00000     0.00000
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511532514  0.000000000  0.000000000     0.398163271  0.229879672  0.000000000
    -1.255766257  2.175050959 -0.000000000    -0.000000000  0.459759343  0.000000000
    -0.000000000 -0.000000000  4.181071487    -0.000000000 -0.000000000  0.239173141

  length of vectors
     2.511532514  2.511532514  4.181071487     0.459759343  0.459759343  0.239173141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.827E-11 0.479E-11 0.486E+01   0.399E-17 0.273E-17 0.995E-01   0.652E-09 -.376E-09 0.463E-04
   -.153E-07 0.557E-07 0.496E+01   0.827E-11 -.479E-11 -.486E+01   -.683E-17 0.301E-17 -.995E-01   -.652E-09 0.376E-09 -.463E-04
   -.559E-07 -.146E-07 -.496E+01   0.827E-11 -.479E-11 0.486E+01   -.174E-17 -.576E-17 0.995E-01   -.652E-09 0.376E-09 0.463E-04
   0.559E-07 0.146E-07 0.496E+01   -.827E-11 0.479E-11 -.486E+01   -.362E-17 -.859E-18 -.995E-01   0.652E-09 -.376E-09 -.463E-04
 -----------------------------------------------------------------------------------------------
   -.260E-12 0.635E-13 -.182E-11   -.677E-15 0.397E-14 -.622E-14   -.821E-17 -.872E-18 0.139E-16   0.103E-13 0.317E-13 0.613E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45003      0.26383         0.000000      0.000000     -0.001322
      1.25577      0.72502      3.91725        -0.000000     -0.000000      0.001322
      1.25577      0.72502      2.35436         0.000000      0.000000     -0.001322
      0.00000      1.45003      1.82671        -0.000000     -0.000000      0.001322
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782859 eV

  energy  without entropy=      -36.32782859  energy(sigma->0) =      -36.32782859
  enthalpy is  TOTEN    =       -36.32781434 eV   P V=        0.00001426

 d Force = 0.3217229E-08[ 0.323E-08, 0.320E-08]  d Energy = 0.4678092E-07-0.436E-07
 d Force =-0.1188473E-04[-0.119E-04,-0.119E-04]  d Ewald  = 0.6861674E-03-0.698E-03


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


    POTLOK:  cpu time    0.0132: real time    0.0133


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




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


    WAVPRE:  cpu time    0.0027: real time    0.0027
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0009: real time    0.0009
     LOOP+:  cpu time    0.1373: real time    0.1380


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


    POTLOK:  cpu time    0.0116: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0202: real time    0.0203
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0375: real time    0.0378

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.4975732E-08  (-0.5844266E-08)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755039 magnetization 

 Broyden mixing:
  rms(total) = 0.15314E-04    rms(broyden)= 0.15309E-04
  rms(prec ) = 0.32013E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54624206
  Ewald energy   TEWEN  =      -693.47709104
  -Hartree energ DENC   =       -53.73707277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32544516
  PAW double counting   =      1516.82770192    -1519.49896287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09222225
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




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


    POTLOK:  cpu time    0.0108: real time    0.0108
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0179: real time    0.0179
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0303: real time    0.0303

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1861054E-08  (-0.3181229E-09)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755039 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54624206
  Ewald energy   TEWEN  =      -693.47709104
  -Hartree energ DENC   =       -53.73693881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32543380
  PAW double counting   =      1516.83076056    -1519.50202490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09210305
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4951       2 -45.4951       3 -45.4951       4 -45.4951
 
 
 
 E-fermi :   9.1030     XC(G=0): -13.2156     alpha+bet :-17.5523

 Fermi energy:         9.1030244033

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0144      2.00000
      3      -0.2549      2.00000
      4       3.3769      2.00000
      5       4.8253      2.00000
      6       5.5436      2.00000
      7       7.1042      2.00000
      8       7.2682      2.00000
      9      15.9352      0.00000
     10      16.8575      0.00000
     11      17.4621      0.00000
     12      19.2581      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6313      2.00000
      2      -3.8311      2.00000
      3      -2.9686      2.00000
      4      -0.3142      2.00000
      5       2.2083      2.00000
      6       3.0126      2.00000
      7       4.8311      2.00000
      8       5.5669      2.00000
      9      15.9682      0.00000
     10      16.8830      0.00000
     11      17.9715      0.00000
     12      19.4895      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7124      2.00000
      2      -5.5890      2.00000
      3      -0.3405      2.00000
      4       1.4704      2.00000
      5       2.6525      2.00000
      6       3.3534      2.00000
      7       5.7367      2.00000
      8       6.5274      2.00000
      9      15.9247      0.00000
     10      17.3078      0.00000
     11      18.0371      0.00000
     12      19.2087      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8191      2.00000
      4       5.4316      2.00000
      5       6.4733      2.00000
      6       6.8525      2.00000
      7       7.8149      2.00000
      8       8.6238      2.00000
      9      15.3979      0.00000
     10      16.5768      0.00000
     11      16.8534      0.00000
     12      18.7305      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.9125      2.00000
      3      -1.9905      2.00000
      4      -0.8104      2.00000
      5      -0.0275      2.00000
      6       2.6525      2.00000
      7       3.7864      2.00000
      8       4.8809      2.00000
      9      15.2197      0.00000
     10      18.6003      0.00000
     11      19.5571      0.00000
     12      20.4246      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9903      2.00000
      2      -4.9158      2.00000
      3      -1.8525      2.00000
      4       0.8892      2.00000
      5       1.9039      2.00000
      6       4.2130      2.00000
      7       5.9478      2.00000
      8       6.4781      2.00000
      9      14.6995      0.00000
     10      16.6968      0.00000
     11      17.3070      0.00000
     12      19.2163      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.264  -0.000  -0.039  -0.000  -0.000  -0.007   0.000
 -3.264   1.523  -0.000   0.021  -0.000  -0.000   0.004  -0.000
 -0.000  -0.000   1.563   0.000  -0.000   0.128  -0.000  -0.000
 -0.039   0.021   0.000   1.540   0.000  -0.000   0.127  -0.000
 -0.000  -0.000  -0.000   0.000   1.563  -0.000  -0.000   0.128
 -0.000  -0.000   0.128  -0.000  -0.000   0.012  -0.000  -0.000
 -0.007   0.004  -0.000   0.127  -0.000  -0.000   0.012   0.000
  0.000  -0.000  -0.000  -0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0036: real time    0.0036
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0056: real time    0.0056
    STRESS:  cpu time    0.0180: real time    0.0180
    FORCOR:  cpu time    0.0112: real time    0.0113
    FORHAR:  cpu time    0.0024: real time    0.0024
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54624    57.54624    57.54624
  Ewald    -232.05901  -232.05901  -229.35888    -0.00000     0.00000    -0.00000
  Hartree    17.17634    17.17634    19.38405    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79084   -60.79084   -60.74578    -0.00000    -0.00000    -0.00000
  Local     -21.15838   -21.15839   -26.06116    -0.00001    -0.00000    -0.00000
  n-local   -14.46165   -13.96736   -13.84166    -0.26604    -0.00928    -0.04381
  augment    -1.42686    -1.42684    -1.42940     0.00002     0.00000     0.00000
  Kinetic   254.38059   255.47550   254.51168     0.56628     0.59361    -0.21342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00104     0.00104     0.00509     0.00000    -0.00000     0.00000
  in kB       0.07303     0.07303     0.35671     0.00000    -0.00000     0.00000
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511525166  0.000000000  0.000000000     0.398164435  0.229880344  0.000000000
    -1.255762583  2.175044596 -0.000000000    -0.000000000  0.459760688  0.000000000
    -0.000000000 -0.000000000  4.181070788    -0.000000000 -0.000000000  0.239173181

  length of vectors
     2.511525166  2.511525166  4.181070788     0.459760688  0.459760688  0.239173181


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.827E-11 0.478E-11 0.486E+01   -.836E-17 0.134E-17 0.996E-01   0.668E-09 -.386E-09 0.630E-04
   -.153E-07 0.557E-07 0.496E+01   0.827E-11 -.478E-11 -.486E+01   -.401E-17 -.149E-17 -.996E-01   -.668E-09 0.386E-09 -.630E-04
   -.559E-07 -.146E-07 -.496E+01   0.827E-11 -.478E-11 0.486E+01   -.775E-17 -.578E-17 0.996E-01   -.668E-09 0.386E-09 0.630E-04
   0.559E-07 0.146E-07 0.496E+01   -.827E-11 0.478E-11 -.486E+01   -.919E-17 0.594E-17 -.996E-01   0.668E-09 -.386E-09 -.630E-04
 -----------------------------------------------------------------------------------------------
   -.960E-14 0.178E-12 -.135E-11   0.578E-16 0.888E-15 -.178E-14   -.293E-16 0.154E-19 0.000E+00   -.251E-13 -.796E-14 -.539E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45003      0.26382         0.000000      0.000000     -0.001229
      1.25576      0.72501      3.91725        -0.000000     -0.000000      0.001229
      1.25576      0.72501      2.35436         0.000000      0.000000     -0.001229
      0.00000      1.45003      1.82671        -0.000000     -0.000000      0.001229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782860 eV

  energy  without entropy=      -36.32782860  energy(sigma->0) =      -36.32782860
  enthalpy is  TOTEN    =       -36.32781434 eV   P V=        0.00001426

 d Force = 0.6242629E-08[ 0.602E-08, 0.647E-08]  d Energy = 0.5533664E-08 0.709E-09
 d Force =-0.2377234E-04[-0.238E-04,-0.238E-04]  d Ewald  = 0.1372333E-02-0.140E-02


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


    POTLOK:  cpu time    0.0122: real time    0.0122


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




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


    WAVPRE:  cpu time    0.0026: real time    0.0027
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.1288: real time    0.1292


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


    POTLOK:  cpu time    0.0114: real time    0.0114
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0170: real time    0.0171
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0341: real time    0.0341

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.5302127E-08  (-0.5305976E-09)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755035 magnetization 

 Broyden mixing:
  rms(total) = 0.26936E-05    rms(broyden)= 0.26930E-05
  rms(prec ) = 0.56538E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54615554
  Ewald energy   TEWEN  =      -693.47674821
  -Hartree energ DENC   =       -53.73675872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32539436
  PAW double counting   =      1516.83861453    -1519.50988179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09170899
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




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


    POTLOK:  cpu time    0.0112: real time    0.0112
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.0179: real time    0.0180
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0307: real time    0.0308

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4206413E-10  (-0.2948768E-10)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54615554
  Ewald energy   TEWEN  =      -693.47674821
  -Hartree energ DENC   =       -53.73678173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32539646
  PAW double counting   =      1516.83892772    -1519.51019466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09172959
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4952       2 -45.4952       3 -45.4952       4 -45.4952
 
 
 
 E-fermi :   9.1030     XC(G=0): -13.2156     alpha+bet :-17.5523

 Fermi energy:         9.1029872950

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0144      2.00000
      3      -0.2549      2.00000
      4       3.3769      2.00000
      5       4.8253      2.00000
      6       5.5436      2.00000
      7       7.1042      2.00000
      8       7.2681      2.00000
      9      15.9352      0.00000
     10      16.8575      0.00000
     11      17.4621      0.00000
     12      19.2580      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6313      2.00000
      2      -3.8311      2.00000
      3      -2.9686      2.00000
      4      -0.3142      2.00000
      5       2.2083      2.00000
      6       3.0125      2.00000
      7       4.8311      2.00000
      8       5.5668      2.00000
      9      15.9681      0.00000
     10      16.8829      0.00000
     11      17.9715      0.00000
     12      19.4895      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7125      2.00000
      2      -5.5890      2.00000
      3      -0.3405      2.00000
      4       1.4704      2.00000
      5       2.6525      2.00000
      6       3.3534      2.00000
      7       5.7367      2.00000
      8       6.5274      2.00000
      9      15.9247      0.00000
     10      17.3077      0.00000
     11      18.0370      0.00000
     12      19.2086      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8191      2.00000
      4       5.4316      2.00000
      5       6.4733      2.00000
      6       6.8525      2.00000
      7       7.8148      2.00000
      8       8.6237      2.00000
      9      15.3979      0.00000
     10      16.5767      0.00000
     11      16.8534      0.00000
     12      18.7305      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.9125      2.00000
      3      -1.9906      2.00000
      4      -0.8104      2.00000
      5      -0.0276      2.00000
      6       2.6525      2.00000
      7       3.7863      2.00000
      8       4.8809      2.00000
      9      15.2196      0.00000
     10      18.6003      0.00000
     11      19.5571      0.00000
     12      20.4245      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9903      2.00000
      2      -4.9158      2.00000
      3      -1.8525      2.00000
      4       0.8891      2.00000
      5       1.9039      2.00000
      6       4.2130      2.00000
      7       5.9478      2.00000
      8       6.4780      2.00000
      9      14.6995      0.00000
     10      16.6968      0.00000
     11      17.3069      0.00000
     12      19.2162      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.264   0.000  -0.039   0.000  -0.000  -0.007   0.000
 -3.264   1.523  -0.000   0.021   0.000   0.000   0.004  -0.000
  0.000  -0.000   1.563   0.000  -0.000   0.128  -0.000  -0.000
 -0.039   0.021   0.000   1.540   0.000  -0.000   0.127   0.000
  0.000   0.000  -0.000   0.000   1.563  -0.000   0.000   0.128
 -0.000   0.000   0.128  -0.000  -0.000   0.012  -0.000  -0.000
 -0.007   0.004  -0.000   0.127   0.000  -0.000   0.012   0.000
  0.000  -0.000  -0.000   0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0078: real time    0.0078
    FORLOC:  cpu time    0.0010: real time    0.0010
    FORNL :  cpu time    0.0058: real time    0.0058
    STRESS:  cpu time    0.0185: real time    0.0186
    FORCOR:  cpu time    0.0132: real time    0.0132
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54616    57.54616    57.54616
  Ewald    -232.05915  -232.05915  -229.35825    -0.00000    -0.00000     0.00000
  Hartree    17.17630    17.17630    19.38423    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79079   -60.79079   -60.74574    -0.00000    -0.00000    -0.00000
  Local     -21.15810   -21.15811   -26.06190    -0.00001    -0.00000    -0.00000
  n-local   -14.46164   -13.96735   -13.84164    -0.26604    -0.00928    -0.04381
  augment    -1.42685    -1.42684    -1.42940     0.00002     0.00000     0.00000
  Kinetic   254.38049   255.47546   254.51154     0.56626     0.59361    -0.21342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00104     0.00104     0.00499    -0.00000     0.00000     0.00000
  in kB       0.07307     0.07307     0.35017    -0.00000     0.00000     0.00000
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511527002  0.000000000  0.000000000     0.398164144  0.229880176  0.000000000
    -1.255763501  2.175046186 -0.000000000    -0.000000000  0.459760352  0.000000000
    -0.000000000 -0.000000000  4.181070963    -0.000000000 -0.000000000  0.239173171

  length of vectors
     2.511527002  2.511527002  4.181070963     0.459760352  0.459760352  0.239173171


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.832E-11 0.481E-11 0.486E+01   0.247E-16 -.748E-17 0.996E-01   -.195E-10 0.112E-10 -.152E-04
   -.153E-07 0.557E-07 0.496E+01   0.832E-11 -.481E-11 -.486E+01   -.778E-17 0.686E-18 -.996E-01   0.195E-10 -.112E-10 0.152E-04
   -.559E-07 -.146E-07 -.496E+01   0.832E-11 -.481E-11 0.486E+01   0.204E-16 0.767E-18 0.996E-01   0.195E-10 -.113E-10 -.152E-04
   0.559E-07 0.146E-07 0.496E+01   -.831E-11 0.481E-11 -.486E+01   0.840E-17 0.800E-18 -.996E-01   -.195E-10 0.113E-10 0.152E-04
 -----------------------------------------------------------------------------------------------
   -.220E-12 0.252E-12 -.169E-11   0.105E-14 0.248E-14 -.178E-14   0.457E-16 -.523E-17 0.139E-16   0.209E-13 -.110E-13 0.272E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45003      0.26382         0.000000      0.000000     -0.001261
      1.25576      0.72502      3.91725        -0.000000     -0.000000      0.001261
      1.25576      0.72502      2.35436         0.000000      0.000000     -0.001261
      0.00000      1.45003      1.82671        -0.000000     -0.000000      0.001261
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782860 eV

  energy  without entropy=      -36.32782860  energy(sigma->0) =      -36.32782860
  enthalpy is  TOTEN    =       -36.32781435 eV   P V=        0.00001426

 d Force =-0.1522714E-08[-0.154E-08,-0.150E-08]  d Energy = 0.3461707E-08-0.498E-08
 d Force = 0.5938936E-05[ 0.594E-05, 0.594E-05]  d Ewald  =-0.3428226E-03 0.349E-03


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


    POTLOK:  cpu time    0.0136: real time    0.0136


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




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


    WAVPRE:  cpu time    0.0027: real time    0.0027
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.1346: real time    0.1348


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


    POTLOK:  cpu time    0.0117: real time    0.0117
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0173: real time    0.0173
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0347: real time    0.0347

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.1363105E-09  (-0.8428024E-09)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755027 magnetization 

 Broyden mixing:
  rms(total) = 0.60007E-05    rms(broyden)= 0.59991E-05
  rms(prec ) = 0.12424E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54602564
  Ewald energy   TEWEN  =      -693.47623346
  -Hartree energ DENC   =       -53.73675735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32535757
  PAW double counting   =      1516.83796452    -1519.50923157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09135935
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




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


    POTLOK:  cpu time    0.0113: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0172: real time    0.0172
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0303: real time    0.0303

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.7913741E-09  (-0.4698664E-10)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755027 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54602564
  Ewald energy   TEWEN  =      -693.47623346
  -Hartree energ DENC   =       -53.73680922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32536201
  PAW double counting   =      1516.83635705    -1519.50762307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09140576
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4952       2 -45.4952       3 -45.4952       4 -45.4952
 
 
 
 E-fermi :   9.1029     XC(G=0): -13.2156     alpha+bet :-17.5523

 Fermi energy:         9.1029413315

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0144      2.00000
      3      -0.2550      2.00000
      4       3.3768      2.00000
      5       4.8252      2.00000
      6       5.5436      2.00000
      7       7.1042      2.00000
      8       7.2681      2.00000
      9      15.9351      0.00000
     10      16.8574      0.00000
     11      17.4620      0.00000
     12      19.2580      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6313      2.00000
      2      -3.8311      2.00000
      3      -2.9687      2.00000
      4      -0.3142      2.00000
      5       2.2082      2.00000
      6       3.0125      2.00000
      7       4.8310      2.00000
      8       5.5668      2.00000
      9      15.9681      0.00000
     10      16.8829      0.00000
     11      17.9715      0.00000
     12      19.4894      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7125      2.00000
      2      -5.5890      2.00000
      3      -0.3405      2.00000
      4       1.4704      2.00000
      5       2.6524      2.00000
      6       3.3534      2.00000
      7       5.7366      2.00000
      8       6.5273      2.00000
      9      15.9246      0.00000
     10      17.3077      0.00000
     11      18.0370      0.00000
     12      19.2086      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8191      2.00000
      4       5.4316      2.00000
      5       6.4732      2.00000
      6       6.8525      2.00000
      7       7.8148      2.00000
      8       8.6237      2.00000
      9      15.3978      0.00000
     10      16.5767      0.00000
     11      16.8533      0.00000
     12      18.7304      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.9125      2.00000
      3      -1.9906      2.00000
      4      -0.8104      2.00000
      5      -0.0276      2.00000
      6       2.6525      2.00000
      7       3.7863      2.00000
      8       4.8809      2.00000
      9      15.2196      0.00000
     10      18.6002      0.00000
     11      19.5571      0.00000
     12      20.4244      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9903      2.00000
      2      -4.9158      2.00000
      3      -1.8525      2.00000
      4       0.8891      2.00000
      5       1.9039      2.00000
      6       4.2129      2.00000
      7       5.9477      2.00000
      8       6.4780      2.00000
      9      14.6994      0.00000
     10      16.6968      0.00000
     11      17.3069      0.00000
     12      19.2161      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.264  -0.000  -0.039   0.000   0.000  -0.007  -0.000
 -3.264   1.523   0.000   0.021   0.000   0.000   0.004  -0.000
 -0.000   0.000   1.563  -0.000  -0.000   0.128   0.000  -0.000
 -0.039   0.021   0.000   1.540   0.000   0.000   0.127   0.000
  0.000   0.000  -0.000   0.000   1.563  -0.000   0.000   0.128
  0.000   0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004   0.000   0.127  -0.000  -0.000   0.012   0.000
 -0.000  -0.000  -0.000   0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0039: real time    0.0039
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0057: real time    0.0057
    STRESS:  cpu time    0.0185: real time    0.0185
    FORCOR:  cpu time    0.0121: real time    0.0121
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54603    57.54603    57.54603
  Ewald    -232.05937  -232.05937  -229.35731    -0.00000     0.00000     0.00000
  Hartree    17.17623    17.17623    19.38443    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79076   -60.79076   -60.74570    -0.00000    -0.00000    -0.00000
  Local     -21.15773   -21.15775   -26.06285    -0.00001    -0.00000    -0.00000
  n-local   -14.46158   -13.96731   -13.84161    -0.26603    -0.00928    -0.04381
  augment    -1.42685    -1.42683    -1.42939     0.00002    -0.00000     0.00000
  Kinetic   254.38026   255.47528   254.51137     0.56624     0.59362    -0.21343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00087     0.00087     0.00495     0.00000     0.00000     0.00000
  in kB       0.06101     0.06101     0.34748     0.00000     0.00000     0.00000
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511529758  0.000000000  0.000000000     0.398163708  0.229879924  0.000000000
    -1.255764879  2.175048572 -0.000000000    -0.000000000  0.459759848  0.000000000
    -0.000000000 -0.000000000  4.181071225    -0.000000000 -0.000000000  0.239173156

  length of vectors
     2.511529758  2.511529758  4.181071225     0.459759848  0.459759848  0.239173156


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.825E-11 0.481E-11 0.486E+01   0.266E-17 -.433E-17 0.996E-01   -.226E-09 0.130E-09 -.257E-04
   -.153E-07 0.557E-07 0.496E+01   0.825E-11 -.481E-11 -.486E+01   -.177E-16 0.418E-17 -.996E-01   0.226E-09 -.130E-09 0.257E-04
   -.559E-07 -.146E-07 -.496E+01   0.826E-11 -.482E-11 0.486E+01   -.211E-16 0.471E-17 0.996E-01   0.226E-09 -.131E-09 -.257E-04
   0.559E-07 0.146E-07 0.496E+01   -.826E-11 0.482E-11 -.486E+01   0.986E-17 -.345E-17 -.996E-01   -.226E-09 0.131E-09 0.257E-04
 -----------------------------------------------------------------------------------------------
   -.238E-12 0.984E-13 -.134E-11   0.901E-15 -.240E-14 0.266E-14   -.263E-16 0.112E-17 -.139E-16   0.962E-14 0.179E-13 -.371E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45003      0.26383         0.000000      0.000000     -0.001296
      1.25576      0.72502      3.91725        -0.000000     -0.000000      0.001296
      1.25576      0.72502      2.35436         0.000000      0.000000     -0.001296
      0.00000      1.45003      1.82671        -0.000000     -0.000000      0.001296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782860 eV

  energy  without entropy=      -36.32782860  energy(sigma->0) =      -36.32782860
  enthalpy is  TOTEN    =       -36.32781434 eV   P V=        0.00001426

 d Force =-0.2348245E-08[-0.238E-08,-0.232E-08]  d Energy =-0.1001929E-08-0.135E-08
 d Force = 0.8916976E-05[ 0.892E-05, 0.892E-05]  d Ewald  =-0.5147549E-03 0.524E-03


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


    POTLOK:  cpu time    0.0128: real time    0.0128


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




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


    WAVPRE:  cpu time    0.0026: real time    0.0026
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.1285: real time    0.1285


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


    POTLOK:  cpu time    0.0113: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0173: real time    0.0173
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0343: real time    0.0343

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.2044771E-08  (-0.2011866E-09)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755031 magnetization 

 Broyden mixing:
  rms(total) = 0.19930E-05    rms(broyden)= 0.19925E-05
  rms(prec ) = 0.42163E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54608248
  Ewald energy   TEWEN  =      -693.47645871
  -Hartree energ DENC   =       -53.73688766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32538469
  PAW double counting   =      1516.83262015    -1519.50388544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09162919
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




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


    POTLOK:  cpu time    0.0113: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0171: real time    0.0171
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0301: real time    0.0301

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.1781473E-09  (-0.1032742E-10)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755031 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54608248
  Ewald energy   TEWEN  =      -693.47645871
  -Hartree energ DENC   =       -53.73687000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32538313
  PAW double counting   =      1516.83261403    -1519.50387967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09161345
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4952       2 -45.4952       3 -45.4952       4 -45.4952
 
 
 
 E-fermi :   9.1030     XC(G=0): -13.2156     alpha+bet :-17.5523

 Fermi energy:         9.1029640626

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0144      2.00000
      3      -0.2549      2.00000
      4       3.3769      2.00000
      5       4.8253      2.00000
      6       5.5436      2.00000
      7       7.1042      2.00000
      8       7.2681      2.00000
      9      15.9352      0.00000
     10      16.8574      0.00000
     11      17.4621      0.00000
     12      19.2580      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6313      2.00000
      2      -3.8311      2.00000
      3      -2.9686      2.00000
      4      -0.3142      2.00000
      5       2.2082      2.00000
      6       3.0125      2.00000
      7       4.8311      2.00000
      8       5.5668      2.00000
      9      15.9681      0.00000
     10      16.8829      0.00000
     11      17.9715      0.00000
     12      19.4894      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7125      2.00000
      2      -5.5890      2.00000
      3      -0.3405      2.00000
      4       1.4704      2.00000
      5       2.6525      2.00000
      6       3.3534      2.00000
      7       5.7366      2.00000
      8       6.5274      2.00000
      9      15.9246      0.00000
     10      17.3077      0.00000
     11      18.0370      0.00000
     12      19.2086      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8191      2.00000
      4       5.4316      2.00000
      5       6.4733      2.00000
      6       6.8525      2.00000
      7       7.8148      2.00000
      8       8.6237      2.00000
      9      15.3979      0.00000
     10      16.5767      0.00000
     11      16.8534      0.00000
     12      18.7304      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.9125      2.00000
      3      -1.9906      2.00000
      4      -0.8104      2.00000
      5      -0.0276      2.00000
      6       2.6525      2.00000
      7       3.7863      2.00000
      8       4.8809      2.00000
      9      15.2196      0.00000
     10      18.6003      0.00000
     11      19.5571      0.00000
     12      20.4245      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9903      2.00000
      2      -4.9158      2.00000
      3      -1.8525      2.00000
      4       0.8891      2.00000
      5       1.9039      2.00000
      6       4.2129      2.00000
      7       5.9478      2.00000
      8       6.4780      2.00000
      9      14.6995      0.00000
     10      16.6968      0.00000
     11      17.3069      0.00000
     12      19.2162      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.264  -0.000  -0.039   0.000   0.000  -0.007  -0.000
 -3.264   1.523   0.000   0.021  -0.000  -0.000   0.004   0.000
 -0.000   0.000   1.563  -0.000  -0.000   0.128  -0.000  -0.000
 -0.039   0.021  -0.000   1.540   0.000   0.000   0.127  -0.000
  0.000  -0.000  -0.000   0.000   1.563  -0.000  -0.000   0.128
  0.000  -0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004  -0.000   0.127  -0.000   0.000   0.012   0.000
 -0.000   0.000  -0.000  -0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0036: real time    0.0036
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0057: real time    0.0057
    STRESS:  cpu time    0.0186: real time    0.0186
    FORCOR:  cpu time    0.0121: real time    0.0121
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54608    57.54608    57.54608
  Ewald    -232.05928  -232.05928  -229.35772    -0.00000    -0.00000    -0.00000
  Hartree    17.17626    17.17626    19.38432    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79078   -60.79078   -60.74573    -0.00000    -0.00000    -0.00000
  Local     -21.15791   -21.15792   -26.06239    -0.00001    -0.00000    -0.00000
  n-local   -14.46160   -13.96732   -13.84163    -0.26604    -0.00928    -0.04381
  augment    -1.42685    -1.42684    -1.42940     0.00002     0.00000     0.00000
  Kinetic   254.38033   255.47533   254.51146     0.56625     0.59361    -0.21343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00090     0.00090     0.00500    -0.00000     0.00000     0.00000
  in kB       0.06285     0.06285     0.35073    -0.00000     0.00000     0.00000
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511528552  0.000000000  0.000000000     0.398163899  0.229880034  0.000000000
    -1.255764276  2.175047528 -0.000000000    -0.000000000  0.459760068  0.000000000
    -0.000000000 -0.000000000  4.181071110    -0.000000000 -0.000000000  0.239173162

  length of vectors
     2.511528552  2.511528552  4.181071110     0.459760068  0.459760068  0.239173162


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.828E-11 0.480E-11 0.486E+01   0.727E-17 0.545E-17 0.996E-01   0.488E-10 -.282E-10 0.100E-04
   -.153E-07 0.557E-07 0.496E+01   0.828E-11 -.480E-11 -.486E+01   -.385E-17 -.585E-17 -.996E-01   -.488E-10 0.282E-10 -.100E-04
   -.559E-07 -.146E-07 -.496E+01   0.828E-11 -.478E-11 0.486E+01   -.860E-17 -.523E-18 0.996E-01   -.489E-10 0.283E-10 0.100E-04
   0.559E-07 0.146E-07 0.496E+01   -.828E-11 0.478E-11 -.486E+01   -.237E-16 0.140E-17 -.996E-01   0.489E-10 -.282E-10 -.100E-04
 -----------------------------------------------------------------------------------------------
   -.196E-13 0.188E-12 -.135E-11   -.271E-14 -.158E-14 -.888E-15   -.289E-16 0.479E-18 0.000E+00   -.221E-13 -.391E-14 -.112E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45003      0.26383         0.000000      0.000000     -0.001278
      1.25576      0.72502      3.91725        -0.000000     -0.000000      0.001278
      1.25576      0.72502      2.35436         0.000000      0.000000     -0.001278
      0.00000      1.45003      1.82671        -0.000000     -0.000000      0.001278
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782860 eV

  energy  without entropy=      -36.32782860  energy(sigma->0) =      -36.32782860
  enthalpy is  TOTEN    =       -36.32781434 eV   P V=        0.00001426

 d Force = 0.1034054E-08[ 0.103E-08, 0.104E-08]  d Energy =-0.1061167E-08 0.210E-08
 d Force =-0.3901814E-05[-0.390E-05,-0.390E-05]  d Ewald  = 0.2252460E-03-0.229E-03


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


    POTLOK:  cpu time    0.0128: real time    0.0128


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




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


    WAVPRE:  cpu time    0.0026: real time    0.0026
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.1276: real time    0.1276


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


    POTLOK:  cpu time    0.0113: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0171: real time    0.0171
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0341: real time    0.0341

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4083631E-09  (-0.8791402E-10)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755033 magnetization 

 Broyden mixing:
  rms(total) = 0.21332E-05    rms(broyden)= 0.21326E-05
  rms(prec ) = 0.43460E-05
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54612515
  Ewald energy   TEWEN  =      -693.47662778
  -Hartree energ DENC   =       -53.73686711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32539499
  PAW double counting   =      1516.83344465    -1519.50471040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09172521
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




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


    POTLOK:  cpu time    0.0114: real time    0.0114
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0174: real time    0.0174
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0306: real time    0.0306

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4165486E-09  (-0.5001085E-11)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3755033 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54612515
  Ewald energy   TEWEN  =      -693.47662778
  -Hartree energ DENC   =       -53.73684904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32539346
  PAW double counting   =      1516.83410347    -1519.50536958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09170903
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782860 eV

  energy without entropy =      -36.32782860  energy(sigma->0) =      -36.32782860


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4952       2 -45.4952       3 -45.4952       4 -45.4952
 
 
 
 E-fermi :   9.1030     XC(G=0): -13.2156     alpha+bet :-17.5523

 Fermi energy:         9.1029787180

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2117      2.00000
      2      -7.0144      2.00000
      3      -0.2549      2.00000
      4       3.3769      2.00000
      5       4.8253      2.00000
      6       5.5436      2.00000
      7       7.1042      2.00000
      8       7.2681      2.00000
      9      15.9352      0.00000
     10      16.8575      0.00000
     11      17.4621      0.00000
     12      19.2580      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6313      2.00000
      2      -3.8311      2.00000
      3      -2.9686      2.00000
      4      -0.3142      2.00000
      5       2.2083      2.00000
      6       3.0125      2.00000
      7       4.8311      2.00000
      8       5.5668      2.00000
      9      15.9681      0.00000
     10      16.8829      0.00000
     11      17.9715      0.00000
     12      19.4895      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7125      2.00000
      2      -5.5890      2.00000
      3      -0.3405      2.00000
      4       1.4704      2.00000
      5       2.6525      2.00000
      6       3.3534      2.00000
      7       5.7366      2.00000
      8       6.5274      2.00000
      9      15.9247      0.00000
     10      17.3077      0.00000
     11      18.0370      0.00000
     12      19.2086      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9760      2.00000
      2      -7.7458      2.00000
      3      -0.8191      2.00000
      4       5.4316      2.00000
      5       6.4733      2.00000
      6       6.8525      2.00000
      7       7.8148      2.00000
      8       8.6237      2.00000
      9      15.3979      0.00000
     10      16.5767      0.00000
     11      16.8534      0.00000
     12      18.7305      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1202      2.00000
      2      -3.9125      2.00000
      3      -1.9906      2.00000
      4      -0.8104      2.00000
      5      -0.0276      2.00000
      6       2.6525      2.00000
      7       3.7863      2.00000
      8       4.8809      2.00000
      9      15.2196      0.00000
     10      18.6003      0.00000
     11      19.5571      0.00000
     12      20.4245      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9903      2.00000
      2      -4.9158      2.00000
      3      -1.8525      2.00000
      4       0.8891      2.00000
      5       1.9039      2.00000
      6       4.2130      2.00000
      7       5.9478      2.00000
      8       6.4780      2.00000
      9      14.6995      0.00000
     10      16.6968      0.00000
     11      17.3069      0.00000
     12      19.2162      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
  9.440  12.535  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.535  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.264   0.000  -0.039   0.000   0.000  -0.007   0.000
 -3.264   1.523   0.000   0.021  -0.000   0.000   0.004   0.000
  0.000   0.000   1.563   0.000  -0.000   0.128   0.000  -0.000
 -0.039   0.021   0.000   1.540   0.000   0.000   0.127   0.000
  0.000  -0.000  -0.000   0.000   1.563  -0.000   0.000   0.128
  0.000   0.000   0.128   0.000  -0.000   0.012  -0.000  -0.000
 -0.007   0.004   0.000   0.127   0.000  -0.000   0.012   0.000
  0.000   0.000  -0.000   0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0035: real time    0.0035
    FORLOC:  cpu time    0.0008: real time    0.0008
    FORNL :  cpu time    0.0057: real time    0.0057
    STRESS:  cpu time    0.0184: real time    0.0184
    FORCOR:  cpu time    0.0120: real time    0.0120
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54613    57.54613    57.54613
  Ewald    -232.05920  -232.05920  -229.35803    -0.00000    -0.00000    -0.00000
  Hartree    17.17628    17.17628    19.38426    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79079   -60.79079   -60.74574    -0.00000    -0.00000    -0.00000
  Local     -21.15802   -21.15804   -26.06209    -0.00001    -0.00000    -0.00000
  n-local   -14.46162   -13.96734   -13.84164    -0.26604    -0.00928    -0.04381
  augment    -1.42685    -1.42684    -1.42940     0.00002     0.00000    -0.00000
  Kinetic   254.38041   255.47539   254.51151     0.56626     0.59361    -0.21342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00096     0.00096     0.00501    -0.00000     0.00000     0.00000
  in kB       0.06733     0.06733     0.35124    -0.00000     0.00000     0.00000
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511527646  0.000000000  0.000000000     0.398164042  0.229880117  0.000000000
    -1.255763823  2.175046744 -0.000000000    -0.000000000  0.459760234  0.000000000
    -0.000000000 -0.000000000  4.181071024    -0.000000000 -0.000000000  0.239173167

  length of vectors
     2.511527646  2.511527646  4.181071024     0.459760234  0.459760234  0.239173167


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-07 -.557E-07 -.496E+01   -.824E-11 0.477E-11 0.486E+01   0.127E-16 -.934E-17 0.996E-01   0.871E-10 -.503E-10 0.856E-05
   -.153E-07 0.557E-07 0.496E+01   0.824E-11 -.477E-11 -.486E+01   -.191E-16 0.237E-17 -.996E-01   -.871E-10 0.503E-10 -.856E-05
   -.559E-07 -.146E-07 -.496E+01   0.824E-11 -.477E-11 0.486E+01   0.150E-17 0.923E-17 0.996E-01   -.871E-10 0.503E-10 0.856E-05
   0.559E-07 0.146E-07 0.496E+01   -.824E-11 0.477E-11 -.486E+01   0.525E-17 -.949E-17 -.996E-01   0.871E-10 -.503E-10 -.856E-05
 -----------------------------------------------------------------------------------------------
   -.235E-12 0.695E-13 -.189E-11   0.497E-15 -.807E-15 0.178E-14   0.381E-18 -.723E-17 0.000E+00   0.207E-13 0.116E-13 0.616E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45003      0.26382         0.000000      0.000000     -0.001267
      1.25576      0.72502      3.91725        -0.000000     -0.000000      0.001267
      1.25576      0.72502      2.35436         0.000000      0.000000     -0.001267
      0.00000      1.45003      1.82671        -0.000000     -0.000000      0.001267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782860 eV

  energy  without entropy=      -36.32782860  energy(sigma->0) =      -36.32782860
  enthalpy is  TOTEN    =       -36.32781434 eV   P V=        0.00001426

 d Force = 0.7674352E-09[ 0.764E-09, 0.771E-09]  d Energy = 0.6573302E-09 0.110E-09
 d Force =-0.2928945E-05[-0.293E-05,-0.293E-05]  d Ewald  = 0.1690797E-03-0.172E-03


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


    POTLOK:  cpu time    0.0131: real time    0.0131


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




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


    WAVPRE:  cpu time    0.0027: real time    0.0027
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.1280: real time    0.1280


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


    POTLOK:  cpu time    0.0116: real time    0.0116
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0280: real time    0.0280
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0453: real time    0.0453

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1203838E-06  (-0.3551342E-06)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3754958 magnetization 

 Broyden mixing:
  rms(total) = 0.80120E-04    rms(broyden)= 0.80069E-04
  rms(prec ) = 0.14910E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54470229
  Ewald energy   TEWEN  =      -693.47062813
  -Hartree energ DENC   =       -53.73654667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32495836
  PAW double counting   =      1516.83547168    -1519.50673808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.08726514
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782872 eV

  energy without entropy =      -36.32782872  energy(sigma->0) =      -36.32782872


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0115: real time    0.0115
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.0173: real time    0.0174
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0305: real time    0.0306

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.1469368E-07  (-0.6222348E-08)
 number of electron      15.9999999 magnetization 
 augmentation part        0.3754958 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.54470229
  Ewald energy   TEWEN  =      -693.47062813
  -Hartree energ DENC   =       -53.73706922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.32500230
  PAW double counting   =      1516.80702266    -1519.47828235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.08773705
  atomic energy  EATOM  =       588.59368669
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.32782870 eV

  energy without entropy =      -36.32782870  energy(sigma->0) =      -36.32782870


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4956       2 -45.4956       3 -45.4956       4 -45.4956
 
 
 
 E-fermi :   9.1027     XC(G=0): -13.2155     alpha+bet :-17.5519

 Fermi energy:         9.1026816905

 k-point     1 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.2118      2.00000
      2      -7.0147      2.00000
      3      -0.2550      2.00000
      4       3.3765      2.00000
      5       4.8250      2.00000
      6       5.5432      2.00000
      7       7.1040      2.00000
      8       7.2676      2.00000
      9      15.9347      0.00000
     10      16.8572      0.00000
     11      17.4613      0.00000
     12      19.2575      0.00000

 k-point     2 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -6.6314      2.00000
      2      -3.8313      2.00000
      3      -2.9689      2.00000
      4      -0.3146      2.00000
      5       2.2081      2.00000
      6       3.0123      2.00000
      7       4.8307      2.00000
      8       5.5666      2.00000
      9      15.9678      0.00000
     10      16.8825      0.00000
     11      17.9706      0.00000
     12      19.4892      0.00000

 k-point     3 :      -0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1      -8.7126      2.00000
      2      -5.5893      2.00000
      3      -0.3406      2.00000
      4       1.4702      2.00000
      5       2.6521      2.00000
      6       3.3531      2.00000
      7       5.7361      2.00000
      8       6.5273      2.00000
      9      15.9242      0.00000
     10      17.3070      0.00000
     11      18.0367      0.00000
     12      19.2083      0.00000

 k-point     4 :      -0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -10.9761      2.00000
      2      -7.7460      2.00000
      3      -0.8192      2.00000
      4       5.4313      2.00000
      5       6.4729      2.00000
      6       6.8524      2.00000
      7       7.8143      2.00000
      8       8.6231      2.00000
      9      15.3976      0.00000
     10      16.5765      0.00000
     11      16.8525      0.00000
     12      18.7299      0.00000

 k-point     5 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -5.1203      2.00000
      2      -3.9126      2.00000
      3      -1.9909      2.00000
      4      -0.8107      2.00000
      5      -0.0278      2.00000
      6       2.6520      2.00000
      7       3.7862      2.00000
      8       4.8808      2.00000
      9      15.2195      0.00000
     10      18.5991      0.00000
     11      19.5559      0.00000
     12      20.4241      0.00000

 k-point     6 :      -0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1      -7.9904      2.00000
      2      -4.9161      2.00000
      3      -1.8527      2.00000
      4       0.8888      2.00000
      5       1.9037      2.00000
      6       4.2126      2.00000
      7       5.9477      2.00000
      8       6.4775      2.00000
      9      14.6991      0.00000
     10      16.6958      0.00000
     11      17.3066      0.00000
     12      19.2162      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
  9.440  12.536  -0.000   0.000   0.000   0.000  -0.000  -0.000
 12.536  16.645  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -3.668  -0.000  -0.000   7.184   0.000   0.000
  0.000   0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.668   0.000  -0.000   7.184
  0.000   0.000   7.184   0.000   0.000 -16.167  -0.000  -0.000
 -0.000  -0.000   0.000   7.185  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.184  -0.000   0.000 -16.167
 total augmentation occupancy for first ion, spin component:           1
  7.408  -3.263  -0.000  -0.039  -0.000   0.000  -0.007   0.000
 -3.263   1.523   0.000   0.021  -0.000  -0.000   0.004   0.000
 -0.000   0.000   1.563   0.000  -0.000   0.128  -0.000  -0.000
 -0.039   0.021  -0.000   1.540   0.000   0.000   0.127   0.000
 -0.000  -0.000  -0.000   0.000   1.563  -0.000  -0.000   0.128
  0.000  -0.000   0.128   0.000  -0.000   0.012   0.000  -0.000
 -0.007   0.004  -0.000   0.127   0.000   0.000   0.012   0.000
  0.000   0.000  -0.000   0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0035: real time    0.0035
    FORLOC:  cpu time    0.0009: real time    0.0009
    FORNL :  cpu time    0.0059: real time    0.0059
    STRESS:  cpu time    0.0186: real time    0.0186
    FORCOR:  cpu time    0.0121: real time    0.0121
    FORHAR:  cpu time    0.0025: real time    0.0025
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.54470    57.54470    57.54470
  Ewald    -232.04850  -232.04850  -229.37344    -0.00000     0.00000     0.00000
  Hartree    17.17837    17.17837    19.38114    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79037   -60.79037   -60.74535    -0.00000    -0.00000    -0.00000
  Local     -21.16845   -21.16847   -26.04406    -0.00001    -0.00000    -0.00000
  n-local   -14.46115   -13.96692   -13.84121    -0.26602    -0.00925    -0.04384
  augment    -1.42681    -1.42679    -1.42932     0.00002     0.00000    -0.00000
  Kinetic   254.37770   255.47269   254.51090     0.56622     0.59324    -0.21303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00010     0.00010     0.00337    -0.00000     0.00000     0.00000
  in kB       0.00677     0.00677     0.23605    -0.00000     0.00000     0.00000
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       22.84
      direct lattice vectors                 reciprocal lattice vectors
     2.511538510  0.000000000  0.000000000     0.398162320  0.229879123  0.000000000
    -1.255769255  2.175056152 -0.000000000    -0.000000000  0.459758245  0.000000000
    -0.000000000 -0.000000000  4.181138235    -0.000000000  0.000000000  0.239169323

  length of vectors
     2.511538510  2.511538510  4.181138235     0.459758245  0.459758245  0.239169323


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E-07 -.558E-07 -.496E+01   -.828E-11 0.476E-11 0.486E+01   -.957E-17 -.464E-17 0.100E+00   -.208E-08 0.120E-08 0.392E-03
   -.152E-07 0.558E-07 0.496E+01   0.828E-11 -.476E-11 -.486E+01   -.330E-17 0.446E-17 -.100E+00   0.208E-08 -.120E-08 -.392E-03
   -.559E-07 -.147E-07 -.496E+01   0.828E-11 -.476E-11 0.486E+01   0.258E-17 -.720E-18 0.100E+00   0.208E-08 -.120E-08 0.392E-03
   0.559E-07 0.147E-07 0.496E+01   -.827E-11 0.476E-11 -.486E+01   0.126E-16 0.163E-18 -.100E+00   -.208E-08 0.120E-08 -.392E-03
 -----------------------------------------------------------------------------------------------
   -.114E-12 0.231E-12 -.162E-11   0.174E-15 0.175E-14 -.622E-14   0.235E-17 -.741E-18 -.139E-16   -.108E-13 -.107E-13 -.230E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45004      0.26381         0.000000      0.000000     -0.000256
      1.25577      0.72502      3.91732        -0.000000     -0.000000      0.000256
      1.25577      0.72502      2.35438         0.000000     -0.000000     -0.000256
      0.00000      1.45004      1.82676        -0.000000     -0.000000      0.000256
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.32782870 eV

  energy  without entropy=      -36.32782870  energy(sigma->0) =      -36.32782870
  enthalpy is  TOTEN    =       -36.32781445 eV   P V=        0.00001426

 d Force = 0.4781478E-07[ 0.160E-07, 0.796E-07]  d Energy = 0.1049211E-06-0.571E-07
 d Force =-0.3051432E-03[-0.305E-03,-0.305E-03]  d Ewald  =-0.5999655E-02 0.569E-02


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


    POTLOK:  cpu time    0.0130: real time    0.0130


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g =-0.251E-06      g.g   = 0.126E-06  gl.gl    = 0.750E-04
 g(Force)  = 0.620E-07   g(Stress)= 0.644E-07 ortho     =-0.160E-07
 gamma     =  -0.00334
 trial     =   1.32858
 opt step  =   2.29201  (harmonic =   2.29201) maximal distance =0.00002709
 next E    =   -36.327814   (d E  =  -0.00000)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.1356: real time    0.1356
    4ORBIT:  cpu time    0.0000: real time    0.0001

 total amount of memory used by VASP MPI-rank0    37938. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        265. kBytes
   fftplans  :       2732. kBytes
   grid      :       4209. kBytes
   one-center:         12. kBytes
   wavefun   :        720. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.704
                            User time (sec):        2.460
                          System time (sec):        0.244
                         Elapsed time (sec):        3.097
  
                   Maximum memory used (kb):       94672.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        63517
                          Major page faults:          588
                 Voluntary context switches:         1040
