 vasp.6.2.1 16May21 (build Sep 08 2021 21:49:32) complex                        
  
 executed on             LinuxIFC date 2026.10.09  16:10:52
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    8 groups


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


 INCAR:
   ALGO = Normal
   EDIFF = 1e-05
   EDIFFG = -0.03
   ENCUT = 400.0
   GGA = Pe
   IBRION = 2
   ICHARG = 2
   ISIF = 2
   ISMEAR = 0
   ISPIN = 1
   ISTART = 0
   LASPH = True
   LCHARG = False
   LREAL = False
   LWAVE = False
   NELM = 160
   NSW = 100
   PREC = Accurate
   SIGMA = 0.1
   SYSTEM = dft-agent Si relax

 POTCAR:    PAW_PBE Si 05Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 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 =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
 
 
 POSCAR: Si2
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.021  0.010  0.985-   2 2.31   2 2.31   2 2.38   2 2.42
   2  0.250  0.250  0.250-   1 2.31   1 2.31   1 2.38   1 2.42
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4310000019
  
  Lattice vectors:
  
 A1 = (   3.3257946995,   0.0000000000,   1.9201484650)
 A2 = (   1.1085982332,   3.1355893131,   1.9201484650)
 A3 = (   0.0000000000,   0.0000000000,   3.8402969300)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


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


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

                                     Primitive cell                                     

  volume of cell :      40.0479

  direct lattice vectors                    reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316

  position of ions in fractional coordinates (direct lattice)
     0.020865208  0.009567579  0.984783606
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Automatic kpoint scheme                 

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.150340007 -0.053153219  0.000000000     0.500000000 -0.000000000  0.000000000
     0.000000000  0.159459658  0.000000000     0.000000000  0.500000000  0.000000000
    -0.075170004 -0.053153219  0.130198266    -0.000000000 -0.000000000  0.500000000

  Length of vectors
     0.159459658  0.159459658  0.159459658

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000 -0.000000  0.500000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.150340 -0.053153  0.000000      1.000000
  0.000000  0.159460  0.000000      1.000000
 -0.075170 -0.053153  0.130198      2.000000
  0.150340  0.106306  0.000000      1.000000
 -0.075170  0.106306  0.130198      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18525
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.12, 12.12, 12.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.24, 24.24, 24.24 a.u.

 SYSTEM =  dft-agent Si relax                      
 POSCAR =  Si2                                     

 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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   6.26  6.26  6.26*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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 =  0.31E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.02       135.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.956999  1.808467 12.460868  0.915848
  Thomas-Fermi vector in A             =   2.085978
 
 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  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.15034001 -0.05315322  0.00000000       0.125
   0.00000000  0.15945966  0.00000000       0.125
  -0.07517000 -0.05315322  0.13019827       0.250
   0.15034001  0.10630644  0.00000000       0.125
  -0.07517000  0.10630644  0.13019827       0.250
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000 -0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.00000000 -0.00000000  0.50000000       0.250
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.02086521  0.00956758  0.98478361
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.08000000  0.03000000  3.84029693
   1.10859823  0.78389733  1.92014847
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     725
 k-point   2 :   0.5000-0.0000 0.0000  plane waves:     718
 k-point   3 :   0.0000 0.5000 0.0000  plane waves:     718
 k-point   4 :   0.0000-0.0000 0.5000  plane waves:     718
 k-point   5 :   0.5000 0.5000 0.0000  plane waves:     740
 k-point   6 :   0.0000 0.5000 0.5000  plane waves:     740

 maximum and minimum number of plane-waves per node :       740      718

 maximum number of plane-waves:       740
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    33214. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        309. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :         72. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2218 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0010: real time    0.0010


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


    POTLOK:  cpu time    0.0082: real time    0.0109
    SETDIJ:  cpu time    0.0361: real time    0.0361
     EDDAV:  cpu time    0.0142: real time    0.0142
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0589: real time    0.0616

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.7790432E+01  (-0.2598533E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -11.02593542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60316864
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00112269
  eigenvalues    EBANDS =        21.17555605
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         7.79043216 eV

  energy without entropy =        7.79155485  energy(sigma->0) =        7.79099351


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




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


     EDDAV:  cpu time    0.0191: real time    0.0207
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0193: real time    0.0209

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1609947E+02  (-0.1517061E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -11.02593542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60316864
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00072741
  eigenvalues    EBANDS =         5.07569125
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.30903736 eV

  energy without entropy =       -8.30830994  energy(sigma->0) =       -8.30867365


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




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


     EDDAV:  cpu time    0.0181: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0182: real time    0.0191

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2903190E+00  (-0.2903142E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -11.02593542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60316864
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00053793
  eigenvalues    EBANDS =         4.78518274
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.59935638 eV

  energy without entropy =       -8.59881846  energy(sigma->0) =       -8.59908742


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




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


     EDDAV:  cpu time    0.0202: real time    0.0213
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0203: real time    0.0215

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.8546875E-03  (-0.8546838E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -11.02593542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60316864
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00053333
  eigenvalues    EBANDS =         4.78432345
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.60021107 eV

  energy without entropy =       -8.59967774  energy(sigma->0) =       -8.59994441


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




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


     EDDAV:  cpu time    0.0154: real time    0.0170
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0042: real time    0.0042
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0204: real time    0.0219

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.5495830E-06  (-0.5498346E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4424380 magnetization 

 Broyden mixing:
  rms(total) = 0.56062E+00    rms(broyden)= 0.56062E+00
  rms(prec ) = 0.12686E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -11.02593542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60316864
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00053333
  eigenvalues    EBANDS =         4.78432290
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.60021162 eV

  energy without entropy =       -8.59967830  energy(sigma->0) =       -8.59994496


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




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


    POTLOK:  cpu time    0.0071: real time    0.0085
    SETDIJ:  cpu time    0.0361: real time    0.0361
     EDDAV:  cpu time    0.0161: real time    0.0161
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0635: real time    0.0650

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.2625607E+00  (-0.1612017E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4333257 magnetization 

 Broyden mixing:
  rms(total) = 0.34723E+00    rms(broyden)= 0.34723E+00
  rms(prec ) = 0.74151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5755
  2.5755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -13.26170912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.28042087
  PAW double counting   =       390.34071821     -355.29659838
  entropy T*S    EENTRO =        -0.00819237
  eigenvalues    EBANDS =         7.11001238
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.33765095 eV

  energy without entropy =       -8.32945858  energy(sigma->0) =       -8.33355476


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




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


    POTLOK:  cpu time    0.0071: real time    0.0092
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0129: real time    0.0129
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0604: real time    0.0624

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.9884626E-01  (-0.2713788E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4240070 magnetization 

 Broyden mixing:
  rms(total) = 0.52628E-01    rms(broyden)= 0.52628E-01
  rms(prec ) = 0.15486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1486
  2.1486  2.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -16.82333160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.75231055
  PAW double counting   =       909.39787697     -874.52481669
  entropy T*S    EENTRO =        -0.01631842
  eigenvalues    EBANDS =        10.42155639
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.23880468 eV

  energy without entropy =       -8.22248627  energy(sigma->0) =       -8.23064547


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




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


    POTLOK:  cpu time    0.0074: real time    0.0091
    SETDIJ:  cpu time    0.0359: real time    0.0359
     EDDAV:  cpu time    0.0151: real time    0.0151
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0628: real time    0.0644

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.4639992E-03  (-0.1916307E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4247254 magnetization 

 Broyden mixing:
  rms(total) = 0.35948E-01    rms(broyden)= 0.35948E-01
  rms(prec ) = 0.10529E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5555
  2.2498  1.8815  0.5353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -16.46349481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.79152458
  PAW double counting   =       904.55826759     -869.64707548
  entropy T*S    EENTRO =        -0.01123933
  eigenvalues    EBANDS =        10.05818673
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.23834068 eV

  energy without entropy =       -8.22710135  energy(sigma->0) =       -8.23272102


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




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


    POTLOK:  cpu time    0.0071: real time    0.0087
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0163: real time    0.0163
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0638: real time    0.0654

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.2355536E-02  (-0.2029116E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4248390 magnetization 

 Broyden mixing:
  rms(total) = 0.26051E-01    rms(broyden)= 0.26051E-01
  rms(prec ) = 0.96473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3599
  2.2902  1.8078  0.6709  0.6709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -16.66039310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.75704655
  PAW double counting   =       949.98745608     -915.07250801
  entropy T*S    EENTRO =        -0.01037121
  eigenvalues    EBANDS =        10.21362737
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.24069622 eV

  energy without entropy =       -8.23032501  energy(sigma->0) =       -8.23551061


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




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


    POTLOK:  cpu time    0.0074: real time    0.0091
    SETDIJ:  cpu time    0.0359: real time    0.0359
     EDDAV:  cpu time    0.0142: real time    0.0142
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0617: real time    0.0634

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.1353293E-02  (-0.2134921E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4248706 magnetization 

 Broyden mixing:
  rms(total) = 0.80039E-02    rms(broyden)= 0.80038E-02
  rms(prec ) = 0.26398E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  2.4837  2.4837  1.5336  0.8779  0.8779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -16.79607007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.73912687
  PAW double counting   =       951.37452664     -916.46332686
  entropy T*S    EENTRO =        -0.01289307
  eigenvalues    EBANDS =        10.33900811
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.23934293 eV

  energy without entropy =       -8.22644985  energy(sigma->0) =       -8.23289639


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




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


    POTLOK:  cpu time    0.0071: real time    0.0084
    SETDIJ:  cpu time    0.0359: real time    0.0359
     EDDAV:  cpu time    0.0143: real time    0.0143
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0615: real time    0.0628

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.2179266E-03  (-0.1100140E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4248302 magnetization 

 Broyden mixing:
  rms(total) = 0.33844E-02    rms(broyden)= 0.33843E-02
  rms(prec ) = 0.11047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6540
  2.9136  2.2427  1.7330  1.1312  1.1312  0.7724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -16.87418424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.72856037
  PAW double counting   =       948.29285864     -913.38144339
  entropy T*S    EENTRO =        -0.01369522
  eigenvalues    EBANDS =        10.40692452
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.23956085 eV

  energy without entropy =       -8.22586563  energy(sigma->0) =       -8.23271324


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




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


    POTLOK:  cpu time    0.0074: real time    0.0090
    SETDIJ:  cpu time    0.0357: real time    0.0357
     EDDAV:  cpu time    0.0158: real time    0.0158
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0591: real time    0.0607

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.4668755E-05  (-0.9727533E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4248302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.43524255
  -Hartree energ DENC   =       -16.87442943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.72851632
  PAW double counting   =       947.54545555     -912.63348442
  entropy T*S    EENTRO =        -0.01330619
  eigenvalues    EBANDS =        10.40618542
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.23955618 eV

  energy without entropy =       -8.22624999  energy(sigma->0) =       -8.23290309


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8494       2 -82.8494
 
 
 
 E-fermi :   6.4785     XC(G=0):  -9.2553     alpha+bet :-11.9779

 Fermi energy:         6.4784619167

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9299      2.00000
      2       5.7408      2.00000
      3       6.0772      2.00000
      4       6.4451      1.36305
      5       8.3053      0.00000
      6       8.5377      0.00000
      7       8.7649      0.00000
      8       9.4585      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6818      2.00000
      2      -0.7334      2.00000
      3       4.6562      2.00000
      4       4.9661      2.00000
      5       7.5102      0.00000
      6       9.0345      0.00000
      7       9.4048      0.00000
      8      13.6162      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6345      2.00000
      2      -0.8394      2.00000
      3       4.6246      2.00000
      4       5.0581      2.00000
      5       7.5374      0.00000
      6       8.9999      0.00000
      7       9.5232      0.00000
      8      13.6517      0.00000

 k-point     4 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5039      2.00000
      2      -1.1101      2.00000
      3       4.7252      2.00000
      4       5.0751      2.00000
      5       7.6184      0.00000
      6       9.1230      0.00000
      7       9.5983      0.00000
      8      13.7725      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9741      2.00000
      2      -1.5483      2.00000
      3       3.0600      2.00000
      4       3.2781      2.00000
      5       6.5152      0.60366
      6       6.8554      0.00000
      7      16.0779      0.00000
      8      16.2080      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.8038      2.00000
      2      -1.7377      2.00000
      3       3.1643      2.00000
      4       3.2085      2.00000
      5       6.6508      0.01483
      6       6.6990      0.00182
      7      16.1626      0.00000
      8      16.1774      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
 18.379  25.641  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 25.641  35.778  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 -0.000  -0.000   4.176  -0.000  -0.000   7.782  -0.000  -0.000
  0.000   0.000  -0.000   4.177  -0.000  -0.000   7.783  -0.000
 -0.000  -0.001  -0.000  -0.000   4.176  -0.000  -0.000   7.782
 -0.000  -0.000   7.782  -0.000  -0.000  14.511  -0.000  -0.001
  0.000   0.000  -0.000   7.783  -0.000  -0.000  14.512  -0.000
 -0.001  -0.001  -0.000  -0.000   7.782  -0.001  -0.000  14.511
 total augmentation occupancy for first ion, spin component:           1
  6.081  -2.403   0.066   0.000   0.151  -0.024  -0.000  -0.056
 -2.403   0.985  -0.022  -0.000  -0.055   0.010   0.000   0.024
  0.066  -0.022   3.032   0.000   0.152  -0.650  -0.000  -0.036
  0.000  -0.000   0.000   3.351   0.000  -0.000  -0.740  -0.000
  0.151  -0.055   0.152   0.000   2.990  -0.036  -0.000  -0.639
 -0.024   0.010  -0.650  -0.000  -0.036   0.153   0.000   0.009
 -0.000   0.000  -0.000  -0.740  -0.000   0.000   0.178   0.000
 -0.056   0.024  -0.036  -0.000  -0.639   0.009   0.000   0.150


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0020
    STRESS:  cpu time    0.0108: real time    0.0108
    FORCOR:  cpu time    0.0072: real time    0.0072
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -80.01444   -78.91795   -69.50296     3.36849    -0.00000    -0.00000
  Hartree     5.03742     5.19900     6.64484     0.51942     0.00000     0.00000
  E(xc)     -25.66841   -25.68054   -25.73758    -0.04696     0.00000     0.00000
  Local     -25.81409   -27.20606   -38.06680    -4.59040     0.00000     0.00001
  n-local    75.15812    75.37817    77.00804     1.07738    -0.46984     2.27934
  augment   -10.71225   -10.74086   -10.90739    -0.12509    -0.00000    -0.00001
  Kinetic    60.12595    60.21839    61.19332     0.35503    -0.01160     3.31442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.47459     1.61244     3.99376     0.55787     0.00000     0.00000
  in kB      58.99309    64.50815   159.77675    22.31844     0.00000     0.00000
  external pressure =       94.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.282E+01 0.125E+01 -.138E-06   -.182E+01 -.822E+00 0.821E-14   -.179E+01 -.830E+00 -.472E-15   0.275E-02 0.817E-03 0.971E-08
   -.282E+01 -.125E+01 0.140E-06   0.182E+01 0.822E+00 -.817E-14   0.179E+01 0.830E+00 0.361E-15   -.275E-02 -.817E-03 -.971E-08
 -----------------------------------------------------------------------------------------------
   0.384E-07 0.160E-06 0.250E-08   -.888E-15 0.000E+00 0.382E-16   0.000E+00 -.111E-15 -.111E-15   -.147E-09 0.364E-09 -.160E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.08000      0.03000      3.84030        -0.787421     -0.402465     -0.000000
      1.10860      0.78390      1.92015         0.787421      0.402465      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.23955618 eV

  energy  without entropy=       -8.22624999  energy(sigma->0) =       -8.23290309
 


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


    POTLOK:  cpu time    0.0432: real time    0.0432


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




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


    WAVPRE:  cpu time    0.0021: real time    0.0042
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.6789: real time    0.7021


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


    POTLOK:  cpu time    0.0069: real time    0.0077
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0135: real time    0.0135
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0606: real time    0.0615

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.5229753E-01  (-0.1173609E+00)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4232677 magnetization 

 Broyden mixing:
  rms(total) = 0.46613E-01    rms(broyden)= 0.46612E-01
  rms(prec ) = 0.11150E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52029804
  -Hartree energ DENC   =       -16.85223849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.72709397
  PAW double counting   =       946.46912502     -911.55774751
  entropy T*S    EENTRO =        -0.00004309
  eigenvalues    EBANDS =        10.40265594
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29185839 eV

  energy without entropy =       -8.29181530  energy(sigma->0) =       -8.29183684


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




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


    POTLOK:  cpu time    0.0074: real time    0.0088
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0149: real time    0.0149
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0624: real time    0.0638

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.1131202E-03  (-0.2881086E-02)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4231115 magnetization 

 Broyden mixing:
  rms(total) = 0.23132E-01    rms(broyden)= 0.23132E-01
  rms(prec ) = 0.69239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3652
  1.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52029804
  -Hartree energ DENC   =       -16.99196819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.71173483
  PAW double counting   =       952.68832569     -917.78187246
  entropy T*S    EENTRO =        -0.00002248
  eigenvalues    EBANDS =        10.53204329
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29174527 eV

  energy without entropy =       -8.29172279  energy(sigma->0) =       -8.29173403


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




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


    POTLOK:  cpu time    0.0069: real time    0.0084
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0145: real time    0.0145
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0617: real time    0.0632

 eigenvalue-minimisations  :   112
 total energy-change (2. order) : 0.1446888E-02  (-0.6516822E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4225599 magnetization 

 Broyden mixing:
  rms(total) = 0.40656E-02    rms(broyden)= 0.40656E-02
  rms(prec ) = 0.96939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6127
  1.0445  2.1809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52029804
  -Hartree energ DENC   =       -17.18177983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.69131174
  PAW double counting   =       955.89211780     -920.99093085
  entropy T*S    EENTRO =        -0.00002303
  eigenvalues    EBANDS =        10.70814555
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29029838 eV

  energy without entropy =       -8.29027535  energy(sigma->0) =       -8.29028686


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




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


    POTLOK:  cpu time    0.0074: real time    0.0092
    SETDIJ:  cpu time    0.0362: real time    0.0362
     EDDAV:  cpu time    0.0125: real time    0.0125
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0601: real time    0.0619

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.7401517E-04  (-0.5325073E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224510 magnetization 

 Broyden mixing:
  rms(total) = 0.31645E-02    rms(broyden)= 0.31645E-02
  rms(prec ) = 0.68020E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6468
  2.4522  1.2441  1.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52029804
  -Hartree energ DENC   =       -17.19484646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68992061
  PAW double counting   =       957.46510606     -922.56339452
  entropy T*S    EENTRO =        -0.00002204
  eigenvalues    EBANDS =        10.71922146
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29037239 eV

  energy without entropy =       -8.29035035  energy(sigma->0) =       -8.29036137


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




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


    POTLOK:  cpu time    0.0070: real time    0.0087
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0144: real time    0.0144
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0616: real time    0.0632

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.2394159E-04  (-0.3032689E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224225 magnetization 

 Broyden mixing:
  rms(total) = 0.96303E-03    rms(broyden)= 0.96303E-03
  rms(prec ) = 0.26741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7225
  2.7234  2.0968  1.0349  1.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52029804
  -Hartree energ DENC   =       -17.21464010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68764255
  PAW double counting   =       960.22738927     -925.32494997
  entropy T*S    EENTRO =        -0.00002110
  eigenvalues    EBANDS =        10.73598439
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29039633 eV

  energy without entropy =       -8.29037523  energy(sigma->0) =       -8.29038578


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




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


    POTLOK:  cpu time    0.0074: real time    0.0083
    SETDIJ:  cpu time    0.0360: real time    0.0360
     EDDAV:  cpu time    0.0126: real time    0.0126
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0561: real time    0.0571

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1629380E-05  (-0.1719014E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52029804
  -Hartree energ DENC   =       -17.21652759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68737737
  PAW double counting   =       961.34611430     -926.44309320
  entropy T*S    EENTRO =        -0.00001994
  eigenvalues    EBANDS =        10.73702212
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29039796 eV

  energy without entropy =       -8.29037802  energy(sigma->0) =       -8.29038799


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7616       2 -82.7616
 
 
 
 E-fermi :   6.4312     XC(G=0):  -9.2171     alpha+bet :-11.9779

 Fermi energy:         6.4312156606

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8847      2.00000
      2       6.0771      2.00000
      3       6.1384      1.99997
      4       6.1715      1.99976
      5       8.5475      0.00000
      6       8.5668      0.00000
      7       8.6030      0.00000
      8       9.5245      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5470      2.00000
      2      -0.8771      2.00000
      3       4.8740      2.00000
      4       4.9192      2.00000
      5       7.6179      0.00000
      6       9.2925      0.00000
      7       9.3458      0.00000
      8      13.7590      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5147      2.00000
      2      -0.9445      2.00000
      3       4.8989      2.00000
      4       4.9239      2.00000
      5       7.6363      0.00000
      6       9.3301      0.00000
      7       9.3600      0.00000
      8      13.7835      0.00000

 k-point     4 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5356      2.00000
      2      -0.9010      2.00000
      3       4.8713      2.00000
      4       4.9328      2.00000
      5       7.6242      0.00000
      6       9.2918      0.00000
      7       9.3649      0.00000
      8      13.7679      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.7250      2.00000
      2      -1.7118      2.00000
      3       3.2118      2.00000
      4       3.2179      2.00000
      5       6.7198      0.00004
      6       6.7298      0.00002
      7      16.1885      0.00000
      8      16.1918      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7406      2.00000
      2      -1.6960      2.00000
      3       3.2033      2.00000
      4       3.2260      2.00000
      5       6.7078      0.00009
      6       6.7419      0.00001
      7      16.1848      0.00000
      8      16.1953      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
 18.371  25.630  -0.000  -0.000   0.000  -0.001  -0.000   0.000
 25.630  35.762  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.000  -0.001   4.176  -0.000   0.000   7.781  -0.000   0.000
 -0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.781  -0.000
  0.000   0.000   0.000  -0.000   4.176   0.000  -0.000   7.781
 -0.001  -0.001   7.781  -0.000   0.000  14.509  -0.000   0.000
 -0.000  -0.000  -0.000   7.781  -0.000  -0.000  14.508  -0.000
  0.000   0.000   0.000  -0.000   7.781   0.000  -0.000  14.508
 total augmentation occupancy for first ion, spin component:           1
  6.110  -2.415  -0.019  -0.000   0.007   0.006   0.000  -0.002
 -2.415   0.979   0.008   0.000  -0.003  -0.003   0.000   0.001
 -0.019   0.008   3.187   0.000   0.006  -0.692  -0.000  -0.002
 -0.000   0.000   0.000   3.158   0.000  -0.000  -0.683  -0.000
  0.007  -0.003   0.006   0.000   3.141  -0.002  -0.000  -0.678
  0.006  -0.003  -0.692  -0.000  -0.002   0.164   0.000   0.001
  0.000   0.000  -0.000  -0.683  -0.000   0.000   0.162   0.000
 -0.002   0.001  -0.002  -0.000  -0.678   0.001   0.000   0.160


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0019: real time    0.0019
    STRESS:  cpu time    0.0105: real time    0.0105
    FORCOR:  cpu time    0.0070: real time    0.0070
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -76.83125   -75.37072   -76.31843     0.18354    -0.00000    -0.00000
  Hartree     5.66934     5.82506     5.72340     0.01924     0.00000     0.00000
  E(xc)     -25.75270   -25.76579   -25.75728    -0.00165     0.00000     0.00000
  Local     -29.84465   -31.37487   -30.38144    -0.19192     0.00000     0.00001
  n-local    75.65981    75.97118    75.77006     0.03952    -0.51852     2.24875
  augment   -10.71952   -10.73460   -10.72496    -0.00198    -0.00000    -0.00001
  Kinetic    60.81953    60.65797    60.76377    -0.01992    -0.07966     3.19307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.36284     2.57052     2.43741     0.02683     0.00000     0.00000
  in kB      94.52921   102.83753    97.51218     1.07325     0.00000     0.00000
  external pressure =       98.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.896E-01 -.210E+00 0.211E-07   -.948E-01 0.216E+00 0.636E-12   -.666E-01 0.150E+00 0.111E-15   0.155E-02 0.603E-03 -.185E-07
   -.896E-01 0.210E+00 -.138E-07   0.948E-01 -.216E+00 -.636E-12   0.666E-01 -.150E+00 -.111E-15   -.155E-02 -.603E-03 0.185E-07
 -----------------------------------------------------------------------------------------------
   -.343E-07 -.119E-05 0.733E-08   -.999E-15 -.111E-15 0.382E-16   0.000E+00 0.000E+00 0.000E+00   0.155E-09 -.128E-08 0.863E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04201      0.01058      3.84030        -0.070214      0.157371     -0.000000
      1.14659      0.80331      1.92015         0.070214     -0.157371      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.29039796 eV

  energy  without entropy=       -8.29037802  energy(sigma->0) =       -8.29038799
 
 d Force = 0.3733796E-01[-0.777E-03, 0.755E-01]  d Energy = 0.5084178E-01-0.135E-01
 d Force = 0.8459284E-01[-0.119E-02, 0.170E+00]  d Ewald  = 0.8505549E-01-0.463E-03


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


    POTLOK:  cpu time    0.0431: real time    0.0431


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


 Steepest descent step on ions:
 trial-energy change:   -0.050842  1 .order   -0.037338   -0.075452    0.000777
  (g-gl).g = 0.755E-01      g.g   = 0.755E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.755E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.99505  (harmonic =   0.98981) maximal distance =0.03779922
 next E    =    -8.290400   (d E  =  -0.05084)


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


    WAVPRE:  cpu time    0.0020: real time    0.0039
    FEWALD:  cpu time    0.0000: real time    0.0000
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.4708: real time    0.4840


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


    POTLOK:  cpu time    0.0069: real time    0.0077
    SETDIJ:  cpu time    0.0358: real time    0.0358
     EDDAV:  cpu time    0.0125: real time    0.0125
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0595: real time    0.0602

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4402330E-05  (-0.3416299E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224369 magnetization 

 Broyden mixing:
  rms(total) = 0.31155E-03    rms(broyden)= 0.31155E-03
  rms(prec ) = 0.41608E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52030180
  -Hartree energ DENC   =       -17.21763349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68727072
  PAW double counting   =       961.23896241     -926.33593770
  entropy T*S    EENTRO =        -0.00002032
  eigenvalues    EBANDS =        10.73801913
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29040074 eV

  energy without entropy =       -8.29038042  energy(sigma->0) =       -8.29039058


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




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


    POTLOK:  cpu time    0.0076: real time    0.0093
    SETDIJ:  cpu time    0.0358: real time    0.0358
     EDDAV:  cpu time    0.0082: real time    0.0082
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0517: real time    0.0534

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1017615E-06  (-0.8789552E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224369 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52030180
  -Hartree energ DENC   =       -17.21771170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68726326
  PAW double counting   =       961.22285266     -926.31983197
  entropy T*S    EENTRO =        -0.00002032
  eigenvalues    EBANDS =        10.73809380
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29040084 eV

  energy without entropy =       -8.29038052  energy(sigma->0) =       -8.29039068


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7613       2 -82.7613
 
 
 
 E-fermi :   6.4320     XC(G=0):  -9.2167     alpha+bet :-11.9779

 Fermi energy:         6.4320065373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8845      2.00000
      2       6.0782      2.00000
      3       6.1360      1.99997
      4       6.1732      1.99975
      5       8.5467      0.00000
      6       8.5682      0.00000
      7       8.6025      0.00000
      8       9.5248      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5477      2.00000
      2      -0.8753      2.00000
      3       4.8750      2.00000
      4       4.9178      2.00000
      5       7.6176      0.00000
      6       9.2933      0.00000
      7       9.3440      0.00000
      8      13.7595      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5151      2.00000
      2      -0.9432      2.00000
      3       4.8973      2.00000
      4       4.9253      2.00000
      5       7.6363      0.00000
      6       9.3281      0.00000
      7       9.3614      0.00000
      8      13.7843      0.00000

 k-point     4 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5349      2.00000
      2      -0.9021      2.00000
      3       4.8716      2.00000
      4       4.9333      2.00000
      5       7.6249      0.00000
      6       9.2924      0.00000
      7       9.3655      0.00000
      8      13.7693      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.7231      2.00000
      2      -1.7134      2.00000
      3       3.2127      2.00000
      4       3.2171      2.00000
      5       6.7215      0.00004
      6       6.7289      0.00003
      7      16.1890      0.00000
      8      16.1915      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7406      2.00000
      2      -1.6957      2.00000
      3       3.2033      2.00000
      4       3.2262      2.00000
      5       6.7081      0.00009
      6       6.7425      0.00001
      7      16.1848      0.00000
      8      16.1954      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
 18.371  25.630  -0.000  -0.000   0.000  -0.001  -0.000   0.000
 25.630  35.762  -0.001  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   4.176  -0.000   0.000   7.781  -0.000   0.000
 -0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.781  -0.000
  0.000   0.000   0.000  -0.000   4.176   0.000  -0.000   7.781
 -0.001  -0.001   7.781  -0.000   0.000  14.509  -0.000   0.000
 -0.000  -0.000  -0.000   7.781  -0.000  -0.000  14.508  -0.000
  0.000   0.001   0.000  -0.000   7.781   0.000  -0.000  14.508
 total augmentation occupancy for first ion, spin component:           1
  6.110  -2.415  -0.018  -0.000   0.009   0.006   0.000  -0.003
 -2.415   0.979   0.008   0.000  -0.004  -0.003   0.000   0.001
 -0.018   0.008   3.186   0.000   0.007  -0.692  -0.000  -0.002
 -0.000   0.000   0.000   3.159   0.000  -0.000  -0.683  -0.000
  0.009  -0.004   0.007   0.000   3.141  -0.002  -0.000  -0.678
  0.006  -0.003  -0.692  -0.000  -0.002   0.164   0.000   0.001
  0.000   0.000  -0.000  -0.683  -0.000   0.000   0.162   0.000
 -0.003   0.001  -0.002  -0.000  -0.678   0.001   0.000   0.160


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0019: real time    0.0019
    STRESS:  cpu time    0.0106: real time    0.0106
    FORCOR:  cpu time    0.0072: real time    0.0072
    FORHAR:  cpu time    0.0015: real time    0.0015
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -76.84648   -75.38827   -76.28566     0.20061    -0.00000    -0.00000
  Hartree     5.66751     5.82303     5.72740     0.02130     0.00000     0.00000
  E(xc)     -25.75286   -25.76591   -25.75780    -0.00177     0.00000     0.00000
  Local     -29.82832   -31.35625   -30.41632    -0.21016     0.00000     0.00001
  n-local    75.65691    75.96768    75.77590     0.04268    -0.51868     2.24848
  augment   -10.71940   -10.73446   -10.72516    -0.00206    -0.00000    -0.00001
  Kinetic    60.82168    60.66027    60.75941    -0.02217    -0.07906     3.19405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.36133     2.56839     2.44007     0.02843     0.00000     0.00000
  in kB      94.46872   102.75244    97.61892     1.13751     0.00000     0.00000
  external pressure =       98.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.991E-01 -.204E+00 0.205E-07   -.104E+00 0.211E+00 0.281E-13   -.720E-01 0.147E+00 0.000E+00   -.378E-04 -.488E-04 -.123E-07
   -.991E-01 0.204E+00 -.133E-07   0.104E+00 -.211E+00 -.280E-13   0.720E-01 -.147E+00 0.000E+00   0.378E-04 0.488E-04 0.123E-07
 -----------------------------------------------------------------------------------------------
   -.263E-07 -.120E-05 0.719E-08   -.999E-15 -.111E-15 0.382E-16   0.139E-16 0.000E+00 0.000E+00   -.585E-09 -.116E-10 -.161E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04220      0.01068      3.84030        -0.076636      0.153913      0.000000
      1.14640      0.80322      1.92015         0.076636     -0.153913     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.29040084 eV

  energy  without entropy=       -8.29038052  energy(sigma->0) =       -8.29039068
 
 d Force = 0.2304209E-05[ 0.764E-06, 0.384E-05]  d Energy = 0.2874712E-05-0.571E-06
 d Force = 0.3762367E-05[ 0.163E-05, 0.589E-05]  d Ewald  = 0.3762339E-05 0.283E-10


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


    POTLOK:  cpu time    0.0427: real time    0.0427


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




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


    WAVPRE:  cpu time    0.0019: real time    0.0038
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.2191: real time    0.2265


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


    POTLOK:  cpu time    0.0069: real time    0.0083
    SETDIJ:  cpu time    0.0358: real time    0.0358
     EDDAV:  cpu time    0.0142: real time    0.0142
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0042: real time    0.0042
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0616: real time    0.0630

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1839001E-03  (-0.3950942E-02)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224156 magnetization 

 Broyden mixing:
  rms(total) = 0.77421E-02    rms(broyden)= 0.77419E-02
  rms(prec ) = 0.12132E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52073934
  -Hartree energ DENC   =       -17.21786876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722624
  PAW double counting   =       961.21894149     -926.31592236
  entropy T*S    EENTRO =        -0.00001483
  eigenvalues    EBANDS =        10.73846366
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29058464 eV

  energy without entropy =       -8.29056980  energy(sigma->0) =       -8.29057722


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




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


    POTLOK:  cpu time    0.0071: real time    0.0084
    SETDIJ:  cpu time    0.0356: real time    0.0356
     EDDAV:  cpu time    0.0137: real time    0.0137
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0607: real time    0.0620

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1283364E-03  (-0.1235239E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224345 magnetization 

 Broyden mixing:
  rms(total) = 0.31216E-02    rms(broyden)= 0.31215E-02
  rms(prec ) = 0.68652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2054
  1.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52073934
  -Hartree energ DENC   =       -17.21803838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68719844
  PAW double counting   =       961.55427942     -926.65127516
  entropy T*S    EENTRO =        -0.00001516
  eigenvalues    EBANDS =        10.73849232
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29071297 eV

  energy without entropy =       -8.29069781  energy(sigma->0) =       -8.29070539


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




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


    POTLOK:  cpu time    0.0072: real time    0.0086
    SETDIJ:  cpu time    0.0357: real time    0.0357
     EDDAV:  cpu time    0.0159: real time    0.0159
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0590: real time    0.0604

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.5499895E-05  (-0.1030336E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224345 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52073934
  -Hartree energ DENC   =       -17.21803433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68721031
  PAW double counting   =       961.42011068     -926.51709866
  entropy T*S    EENTRO =        -0.00001482
  eigenvalues    EBANDS =        10.73848656
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29071847 eV

  energy without entropy =       -8.29070365  energy(sigma->0) =       -8.29071106


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7612       2 -82.7612
 
 
 
 E-fermi :   6.4283     XC(G=0):  -9.2166     alpha+bet :-11.9779

 Fermi energy:         6.4282662595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8844      2.00000
      2       6.0869      2.00000
      3       6.1402      1.99995
      4       6.1604      1.99985
      5       8.5538      0.00000
      6       8.5660      0.00000
      7       8.5980      0.00000
      8       9.5249      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5177      2.00000
      2      -0.9375      2.00000
      3       4.9024      2.00000
      4       4.9177      2.00000
      5       7.6352      0.00000
      6       9.3329      0.00000
      7       9.3516      0.00000
      8      13.7832      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5429      2.00000
      2      -0.8850      2.00000
      3       4.8793      2.00000
      4       4.9180      2.00000
      5       7.6201      0.00000
      6       9.2996      0.00000
      7       9.3460      0.00000
      8      13.7627      0.00000

 k-point     4 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5358      2.00000
      2      -0.9000      2.00000
      3       4.8778      2.00000
      4       4.9261      2.00000
      5       7.6245      0.00000
      6       9.2992      0.00000
      7       9.3573      0.00000
      8      13.7688      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.7257      2.00000
      2      -1.7106      2.00000
      3       3.2112      2.00000
      4       3.2185      2.00000
      5       6.7196      0.00004
      6       6.7312      0.00002
      7      16.1884      0.00000
      8      16.1921      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7355      2.00000
      2      -1.7007      2.00000
      3       3.2061      2.00000
      4       3.2234      2.00000
      5       6.7119      0.00006
      6       6.7389      0.00001
      7      16.1859      0.00000
      8      16.1944      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
 18.371  25.630   0.000   0.000  -0.000   0.000   0.000  -0.000
 25.630  35.762   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.000   4.176  -0.000  -0.000   7.781  -0.000  -0.000
  0.000   0.000  -0.000   4.176   0.000  -0.000   7.781   0.000
 -0.000  -0.000  -0.000   0.000   4.176  -0.000   0.000   7.781
  0.000   0.000   7.781  -0.000  -0.000  14.508  -0.000  -0.000
  0.000   0.000  -0.000   7.781   0.000  -0.000  14.508   0.000
 -0.000  -0.001  -0.000   0.000   7.781  -0.000   0.000  14.509
 total augmentation occupancy for first ion, spin component:           1
  6.111  -2.416   0.010   0.000  -0.013  -0.004   0.000   0.005
 -2.416   0.979  -0.004   0.000   0.006   0.002   0.000  -0.002
  0.010  -0.004   3.149   0.000  -0.008  -0.680  -0.000   0.003
  0.000   0.000   0.000   3.157   0.000  -0.000  -0.683  -0.000
 -0.013   0.006  -0.008   0.000   3.180   0.003  -0.000  -0.690
 -0.004   0.002  -0.680  -0.000   0.003   0.161   0.000  -0.001
  0.000   0.000  -0.000  -0.683  -0.000   0.000   0.162   0.000
  0.005  -0.002   0.003  -0.000  -0.690  -0.001   0.000   0.164


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


    CHARGE:  cpu time    0.0041: real time    0.0041
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0020
    STRESS:  cpu time    0.0105: real time    0.0105
    FORCOR:  cpu time    0.0069: real time    0.0069
    FORHAR:  cpu time    0.0015: real time    0.0015
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -75.57585   -76.59537   -76.34963    -0.27244    -0.00000    -0.00000
  Hartree     5.80320     5.69410     5.72059    -0.02914     0.00000     0.00000
  E(xc)     -25.76394   -25.75544   -25.75733     0.00232    -0.00000     0.00000
  Local     -31.16134   -30.08965   -30.34915     0.28597     0.00000     0.00001
  n-local    75.92864    75.70853    75.76200    -0.05855    -0.52431     2.26190
  augment   -10.73206   -10.72224   -10.72445     0.00267    -0.00000    -0.00001
  Kinetic    60.68093    60.79349    60.76631     0.03013    -0.07906     3.17462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.54187     2.39571     2.43063    -0.03905     0.00000     0.00000
  in kB     101.69145    95.84418    97.24124    -1.56214     0.00000     0.00000
  external pressure =       98.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.145E+00 0.111E+00 0.218E-07   0.147E+00 -.112E+00 0.571E-14   0.103E+00 -.794E-01 0.000E+00   0.948E-03 -.127E-02 0.801E-08
   0.145E+00 -.111E+00 -.197E-07   -.147E+00 0.112E+00 -.568E-14   -.103E+00 0.794E-01 0.000E+00   -.948E-03 0.127E-02 -.800E-08
 -----------------------------------------------------------------------------------------------
   -.206E-06 -.102E-05 0.211E-08   -.999E-15 -.111E-15 0.382E-16   0.000E+00 0.000E+00 0.000E+00   0.701E-08 0.109E-07 0.122E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03700      0.01733      3.84030         0.107063     -0.081691      0.000000
      1.15160      0.79657      1.92015        -0.107063      0.081691     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.29071847 eV

  energy  without entropy=       -8.29070365  energy(sigma->0) =       -8.29071106
 
 d Force = 0.3215158E-03[-0.220E-02, 0.284E-02]  d Energy = 0.3176346E-03 0.388E-05
 d Force = 0.4327602E-03[-0.302E-02, 0.389E-02]  d Ewald  = 0.4375418E-03-0.478E-05


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


    POTLOK:  cpu time    0.0431: real time    0.0430


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000318  1 .order   -0.000322   -0.002843    0.002200
  (g-gl).g = 0.301E-02      g.g   = 0.285E-02  gl.gl    = 0.755E-01
 g(Force)  = 0.285E-02   g(Stress)= 0.000E+00 ortho     =-0.154E-03
 gamma     =   0.03985
 trial     =   0.99901
 opt step  =   0.56319  (harmonic =   0.56319) maximal distance =0.00374603
 next E    =    -8.291202   (d E  =  -0.00080)


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


    WAVPRE:  cpu time    0.0020: real time    0.0044
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0007: real time    0.0007
     LOOP+:  cpu time    0.2900: real time    0.3016


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


    POTLOK:  cpu time    0.0075: real time    0.0087
    SETDIJ:  cpu time    0.0356: real time    0.0356
     EDDAV:  cpu time    0.0137: real time    0.0137
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0611: real time    0.0623

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.4637167E-03  (-0.7680270E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224446 magnetization 

 Broyden mixing:
  rms(total) = 0.34626E-02    rms(broyden)= 0.34625E-02
  rms(prec ) = 0.52463E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52139804
  -Hartree energ DENC   =       -17.21787759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68721718
  PAW double counting   =       961.25133281     -926.34830500
  entropy T*S    EENTRO =        -0.00000863
  eigenvalues    EBANDS =        10.73851518
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29117669 eV

  energy without entropy =       -8.29116806  energy(sigma->0) =       -8.29117237


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




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


    POTLOK:  cpu time    0.0073: real time    0.0087
    SETDIJ:  cpu time    0.0374: real time    0.0374
     EDDAV:  cpu time    0.0222: real time    0.0222
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0043: real time    0.0043
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0722: real time    0.0735

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.2499258E-04  (-0.2422369E-04)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224314 magnetization 

 Broyden mixing:
  rms(total) = 0.13750E-02    rms(broyden)= 0.13750E-02
  rms(prec ) = 0.30036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2011
  1.2011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52139804
  -Hartree energ DENC   =       -17.21794027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722968
  PAW double counting   =       961.07427659     -926.17125229
  entropy T*S    EENTRO =        -0.00000864
  eigenvalues    EBANDS =        10.73856890
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29120168 eV

  energy without entropy =       -8.29119304  energy(sigma->0) =       -8.29119736


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




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


    POTLOK:  cpu time    0.0080: real time    0.0090
    SETDIJ:  cpu time    0.0361: real time    0.0361
     EDDAV:  cpu time    0.0093: real time    0.0093
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0535: real time    0.0545

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5870032E-06  (-0.1784036E-06)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224314 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52139804
  -Hartree energ DENC   =       -17.21792142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722784
  PAW double counting   =       961.13083340     -926.22780015
  entropy T*S    EENTRO =        -0.00000864
  eigenvalues    EBANDS =        10.73853866
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29120227 eV

  energy without entropy =       -8.29119363  energy(sigma->0) =       -8.29119795


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7611       2 -82.7611
 
 
 
 E-fermi :   6.4224     XC(G=0):  -9.2166     alpha+bet :-11.9779

 Fermi energy:         6.4224396318

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8844      2.00000
      2       6.1199      1.99998
      3       6.1291      1.99997
      4       6.1383      1.99994
      5       8.5673      0.00000
      6       8.5726      0.00000
      7       8.5781      0.00000
      8       9.5249      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5310      2.00000
      2      -0.9097      2.00000
      3       4.8989      2.00000
      4       4.9091      2.00000
      5       7.6271      0.00000
      6       9.3260      0.00000
      7       9.3382      0.00000
      8      13.7723      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5305      2.00000
      2      -0.9108      2.00000
      3       4.8997      2.00000
      4       4.9089      2.00000
      5       7.6277      0.00000
      6       9.3269      0.00000
      7       9.3377      0.00000
      8      13.7731      0.00000

 k-point     4 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5352      2.00000
      2      -0.9009      2.00000
      3       4.8972      2.00000
      4       4.9070      2.00000
      5       7.6249      0.00000
      6       9.3229      0.00000
      7       9.3344      0.00000
      8      13.7693      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.7242      2.00000
      2      -1.7119      2.00000
      3       3.2116      2.00000
      4       3.2179      2.00000
      5       6.7208      0.00002
      6       6.7302      0.00001
      7      16.1886      0.00000
      8      16.1915      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7184      2.00000
      2      -1.7176      2.00000
      3       3.2147      2.00000
      4       3.2149      2.00000
      5       6.7252      0.00002
      6       6.7258      0.00002
      7      16.1899      0.00000
      8      16.1902      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
 18.371  25.630  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.630  35.762  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.176   0.000  -0.000   7.781   0.000  -0.000
 -0.000  -0.000   0.000   4.176  -0.000   0.000   7.781  -0.000
 -0.000  -0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.781
 -0.000  -0.000   7.781   0.000  -0.000  14.509   0.000  -0.000
 -0.000  -0.000   0.000   7.781  -0.000   0.000  14.508  -0.000
 -0.000  -0.000  -0.000  -0.000   7.781  -0.000  -0.000  14.508
 total augmentation occupancy for first ion, spin component:           1
  6.110  -2.415  -0.003   0.000  -0.003   0.001   0.000   0.001
 -2.415   0.979   0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.003   0.001   3.165   0.000  -0.002  -0.685  -0.000   0.001
  0.000   0.000   0.000   3.157   0.000  -0.000  -0.683  -0.000
 -0.003   0.001  -0.002   0.000   3.164   0.001  -0.000  -0.685
  0.001  -0.000  -0.685  -0.000   0.001   0.163   0.000  -0.000
  0.000   0.000  -0.000  -0.683  -0.000   0.000   0.162   0.000
  0.001  -0.000   0.001  -0.000  -0.685  -0.000   0.000   0.162


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


    CHARGE:  cpu time    0.0039: real time    0.0039
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0019: real time    0.0019
    STRESS:  cpu time    0.0106: real time    0.0106
    FORCOR:  cpu time    0.0073: real time    0.0073
    FORHAR:  cpu time    0.0015: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -76.13182   -76.06972   -76.31996    -0.06670    -0.00000    -0.00000
  Hartree     5.74363     5.75063     5.72374    -0.00704     0.00000     0.00000
  E(xc)     -25.75934   -25.75972   -25.75757     0.00063     0.00000     0.00000
  Local     -30.57570   -30.64370   -30.38012     0.06938     0.00000     0.00001
  n-local    75.80747    75.82257    75.76850    -0.01388    -0.52186     2.25585
  augment   -10.72686   -10.72720   -10.72476     0.00074    -0.00000    -0.00001
  Kinetic    60.74224    60.73506    60.76301     0.00732    -0.07903     3.18320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.46192     2.47019     2.43513    -0.00954     0.00000     0.00000
  in kB      98.49278    98.82361    97.42130    -0.38159     0.00000     0.00000
  external pressure =       98.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.325E-01 -.288E-01 0.214E-07   0.354E-01 0.277E-01 0.309E-13   0.237E-01 0.205E-01 0.111E-15   -.585E-03 0.783E-03 -.528E-08
   0.325E-01 0.288E-01 -.159E-07   -.354E-01 -.277E-01 -.308E-13   -.237E-01 -.205E-01 -.111E-15   0.585E-03 -.783E-03 0.528E-08
 -----------------------------------------------------------------------------------------------
   -.737E-07 -.140E-05 0.554E-08   -.999E-15 -.111E-15 0.382E-16   -.347E-17 0.000E+00 0.000E+00   -.368E-08 -.345E-08 -.351E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03927      0.01443      3.84030         0.026004      0.020112      0.000000
      1.14933      0.79947      1.92015        -0.026004     -0.020112     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.29120227 eV

  energy  without entropy=       -8.29119363  energy(sigma->0) =       -8.29119795
 
 d Force = 0.4807063E-03[ 0.151E-05, 0.960E-03]  d Energy = 0.4837964E-03-0.309E-05
 d Force = 0.6590948E-03[ 0.225E-06, 0.132E-02]  d Ewald  = 0.6586931E-03 0.402E-06


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


    POTLOK:  cpu time    0.0434: real time    0.0435


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




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


    WAVPRE:  cpu time    0.0025: real time    0.0044
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0008: real time    0.0008
     LOOP+:  cpu time    0.2968: real time    0.3059


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


    POTLOK:  cpu time    0.0070: real time    0.0077
    SETDIJ:  cpu time    0.0356: real time    0.0356
     EDDAV:  cpu time    0.0139: real time    0.0139
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0040
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0609: real time    0.0616

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1798436E-04  (-0.1157809E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224322 magnetization 

 Broyden mixing:
  rms(total) = 0.12752E-02    rms(broyden)= 0.12752E-02
  rms(prec ) = 0.20737E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142710
  -Hartree energ DENC   =       -17.21796876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68721831
  PAW double counting   =       961.18635191     -926.28331325
  entropy T*S    EENTRO =        -0.00000834
  eigenvalues    EBANDS =        10.73858242
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29121967 eV

  energy without entropy =       -8.29121133  energy(sigma->0) =       -8.29121550


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




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


    POTLOK:  cpu time    0.0075: real time    0.0089
    SETDIJ:  cpu time    0.0353: real time    0.0353
     EDDAV:  cpu time    0.0157: real time    0.0157
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0587: real time    0.0602

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.3988840E-05  (-0.3888308E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4224322 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142710
  -Hartree energ DENC   =       -17.21799002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68721611
  PAW double counting   =       961.19525628     -926.29221845
  entropy T*S    EENTRO =        -0.00000835
  eigenvalues    EBANDS =        10.73859833
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29122366 eV

  energy without entropy =       -8.29121531  energy(sigma->0) =       -8.29121948


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7611       2 -82.7611
 
 
 
 E-fermi :   6.4220     XC(G=0):  -9.2166     alpha+bet :-11.9779

 Fermi energy:         6.4219988827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8844      2.00000
      2       6.1238      1.99998
      3       6.1291      1.99997
      4       6.1344      1.99995
      5       8.5694      0.00000
      6       8.5727      0.00000
      7       8.5759      0.00000
      8       9.5249      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5342      2.00000
      2      -0.9030      2.00000
      3       4.8997      2.00000
      4       4.9054      2.00000
      5       7.6254      0.00000
      6       9.3261      0.00000
      7       9.3330      0.00000
      8      13.7699      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5343      2.00000
      2      -0.9027      2.00000
      3       4.8998      2.00000
      4       4.9052      2.00000
      5       7.6253      0.00000
      6       9.3261      0.00000
      7       9.3327      0.00000
      8      13.7699      0.00000

 k-point     4 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5316      2.00000
      2      -0.9083      2.00000
      3       4.9009      2.00000
      4       4.9065      2.00000
      5       7.6269      0.00000
      6       9.3280      0.00000
      7       9.3348      0.00000
      8      13.7722      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.7216      2.00000
      2      -1.7144      2.00000
      3       3.2130      2.00000
      4       3.2166      2.00000
      5       6.7227      0.00002
      6       6.7283      0.00001
      7      16.1892      0.00000
      8      16.1910      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7181      2.00000
      2      -1.7179      2.00000
      3       3.2147      2.00000
      4       3.2148      2.00000
      5       6.7254      0.00002
      6       6.7256      0.00002
      7      16.1901      0.00000
      8      16.1901      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
 18.371  25.630   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.630  35.762   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.176  -0.000   0.000   7.781  -0.000   0.000
 -0.000  -0.000  -0.000   4.176   0.000  -0.000   7.781   0.000
  0.000   0.000   0.000   0.000   4.176   0.000   0.000   7.781
  0.000   0.000   7.781  -0.000   0.000  14.508  -0.000   0.000
 -0.000  -0.000  -0.000   7.781   0.000  -0.000  14.509   0.000
  0.000   0.000   0.000   0.000   7.781   0.000   0.000  14.508
 total augmentation occupancy for first ion, spin component:           1
  6.110  -2.415   0.005   0.000   0.006  -0.002  -0.000  -0.003
 -2.415   0.979  -0.002   0.000  -0.003   0.001   0.000   0.001
  0.005  -0.002   3.160   0.000   0.001  -0.683  -0.000  -0.000
  0.000   0.000   0.000   3.165   0.000  -0.000  -0.685  -0.000
  0.006  -0.003   0.001   0.000   3.161  -0.000  -0.000  -0.684
 -0.002   0.001  -0.683  -0.000  -0.000   0.162   0.000   0.000
 -0.000   0.000  -0.000  -0.685  -0.000   0.000   0.163   0.000
 -0.003   0.001  -0.000  -0.000  -0.684   0.000   0.000   0.162


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


    CHARGE:  cpu time    0.0039: real time    0.0039
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0019: real time    0.0019
    STRESS:  cpu time    0.0107: real time    0.0107
    FORCOR:  cpu time    0.0076: real time    0.0076
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -76.19913   -76.22944   -76.09297     0.03748    -0.00000    -0.00000
  Hartree     5.73673     5.73318     5.74808     0.00401     0.00000     0.00000
  E(xc)     -25.75872   -25.75845   -25.75950    -0.00027     0.00000     0.00000
  Local     -30.50701   -30.47394   -30.61856    -0.03936     0.00000     0.00001
  n-local    75.79411    75.78738    75.81697     0.00804    -0.52119     2.25710
  augment   -10.72602   -10.72579   -10.72696    -0.00033    -0.00000    -0.00001
  Kinetic    60.74932    60.75321    60.73774    -0.00410    -0.07562     3.18793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.45158     2.44843     2.46710     0.00546     0.00000     0.00000
  in kB      98.07912    97.95338    98.70027     0.21862     0.00000     0.00000
  external pressure =       98.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E-01 0.158E-01 0.161E-07   -.199E-01 -.148E-01 0.665E-12   -.136E-01 -.111E-01 0.000E+00   -.406E-03 -.779E-03 -.655E-07
   -.194E-01 -.158E-01 -.117E-07   0.199E-01 0.148E-01 -.665E-12   0.136E-01 0.111E-01 0.000E+00   0.406E-03 0.779E-03 0.655E-07
 -----------------------------------------------------------------------------------------------
   0.200E-07 -.130E-05 0.439E-08   -.992E-15 -.108E-15 0.382E-16   0.000E+00 0.000E+00 0.000E+00   -.389E-08 0.213E-08 -.107E-10
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04041      0.01531      3.84030        -0.014550     -0.010779     -0.000000
      1.14818      0.79859      1.92015         0.014550      0.010779      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.29122366 eV

  energy  without entropy=       -8.29121531  energy(sigma->0) =       -8.29121948
 
 d Force = 0.2135825E-04[-0.524E-04, 0.951E-04]  d Energy = 0.2138619E-04-0.279E-07
 d Force = 0.2906360E-04[-0.717E-04, 0.130E-03]  d Ewald  = 0.2906296E-04 0.638E-09


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


    POTLOK:  cpu time    0.0428: real time    0.0428


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000021  1 .order   -0.000021   -0.000095    0.000052
  (g-gl).g =-0.212E-05      g.g   = 0.104E-03  gl.gl    = 0.285E-02
 g(Force)  = 0.104E-03   g(Stress)= 0.000E+00 ortho     =-0.346E-05
 gamma     =  -0.00074
 trial     =   0.91185
 opt step  =   0.58801  (harmonic =   0.58801) maximal distance =0.00073993
 next E    =    -8.291233   (d E  =  -0.00003)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.2267: real time    0.2339
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    33214. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        309. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :         72. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.364
                            User time (sec):        2.245
                          System time (sec):        0.119
                         Elapsed time (sec):        2.586
  
                   Maximum memory used (kb):       58084.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        10682
                          Major page faults:            0
                 Voluntary context switches:         1376
