 vasp.5.4.1 05Feb16 (build Apr 11 2020 03:28:46) gamma-only                     
  
 executed on           IFC91_ompi date 2022.06.03  02:20:51
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   6 cores,    4 groups


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


 INCAR:
 POTCAR:   PAW_PBE Si 05Jan2001                   
 POTCAR:   PAW_PBE Si 05Jan2001                   
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.944    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   QCUT   =   -4.246; QGAM   =    8.493    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges 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=    0.0056 (will be added to EATOM!!)
 
 
 POSCAR: As5, -20.04305243  <s> Si </s>          
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.605  0.449  0.532-   3 2.24   2 2.37
   2  0.537  0.469  0.420-   5 2.35   1 2.37   3 2.58
   3  0.524  0.544  0.544-   1 2.24   4 2.24   5 2.53   2 2.58
   4  0.408  0.584  0.514-   3 2.24   5 2.37
   5  0.427  0.454  0.491-   2 2.35   4 2.37   3 2.53
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    17.7887684380
  
  Lattice vectors:
  
 A1 = (  17.7887684380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  17.7887684380,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  17.7887684380)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The magnetic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Gamma-point only                        
  k-points in reciprocal lattice
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     20
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2237
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   140 NGYF=  140 NGZF=  140
   ions per type =               5
 NGX,Y,Z   is equivalent  to a cutoff of   6.54,  6.54,  6.54 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  13.08, 13.08, 13.08 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    68 NGY =   68 NGZ =   68
 SYSTEM =  unknown system                          
 POSCAR =  As5, -20.04305243  <s> Si </s>          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  245.3 eV  18.03 Ry    4.25 a.u.  22.72 22.72 22.72*2*pi/ulx,y,z
   ENINI  =  245.3     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =   1000    number of steps for IOM
   NBLOCK =      1;   KBLOCK =   1000    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 =****** mass=  -0.723E-26a.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 =      20.0000    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  =   0.00  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     48    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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1125.82      7597.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.249808  0.472068  0.849056  0.062404
  Thomas-Fermi vector in A             =   1.065753
 
 Write flags
   LWAVE  =      F    write 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 =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band
 perform sub-space diagonalisation
    before 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           10
 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  =   0.00


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


  energy-cutoff  :      245.34
  volume of cell :     5629.08
      direct lattice vectors                 reciprocal lattice vectors
    17.788768438  0.000000000  0.000000000     0.056215246  0.000000000  0.000000000
     0.000000000 17.788768438  0.000000000     0.000000000  0.056215246  0.000000000
     0.000000000  0.000000000 17.788768438     0.000000000  0.000000000  0.056215246

  length of vectors
    17.788768438 17.788768438 17.788768438     0.056215246  0.056215246  0.056215246


 
 k-points in units of 2pi/SCALE and weight: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.60526156  0.44857829  0.53181967
   0.53679099  0.46948369  0.41972805
   0.52361394  0.54396948  0.54373067
   0.40780211  0.58395410  0.51367044
   0.42653140  0.45401443  0.49105117
 
 position of ions in cartesian coordinates  (Angst):
  10.76685773  7.97965538  9.46041697
   9.54885064  8.35153658  7.46644509
   9.31444717  9.67654720  9.67229896
   7.25429723 10.38782430  9.13756454
   7.58746833  8.07635764  8.73519554
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   24587

 maximum and minimum number of plane-waves per node :      4100     4093

 maximum number of plane-waves:     24587
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   22
   IXMIN=  -22   IYMIN=  -22   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to  90 to avoid them
 WARNING: aliasing errors must be expected set NGY to  90 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  90 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    49783. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        590. kBytes
   fftplans  :       5242. kBytes
   grid      :      13292. kBytes
   one-center:          3. kBytes
   wavefun   :        656. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  91125 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization       5.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          184 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.100
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0018: real time    0.0018


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


    POTLOK:  cpu time    0.1813: real time    0.1815
    SETDIJ:  cpu time    0.0042: real time    0.0041
    EDDIAG:  cpu time    0.0248: real time    0.0253
  RMM-DIIS:  cpu time    0.0562: real time    0.0563
    ORTHCH:  cpu time    0.0016: real time    0.0016
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2713: real time    0.2856

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1528749E+03  (-0.1554766E+03)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -29.02818000
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       152.87489745 eV

  energy without entropy =      152.87489745  energy(sigma->0) =      152.87489745


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




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


    EDDIAG:  cpu time    0.0217: real time    0.0219
  RMM-DIIS:  cpu time    0.0564: real time    0.0564
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.0821: real time    0.0852

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1734733E+02  (-0.4315545E+02)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -46.37551336
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       135.52756409 eV

  energy without entropy =      135.52756409  energy(sigma->0) =      135.52756409


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




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


    EDDIAG:  cpu time    0.0219: real time    0.0220
  RMM-DIIS:  cpu time    0.0561: real time    0.0562
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.0819: real time    0.0849

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7945685E+02  (-0.6573675E+02)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -125.83236342
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        56.07071403 eV

  energy without entropy =       56.07071403  energy(sigma->0) =       56.07071403


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




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


    EDDIAG:  cpu time    0.0217: real time    0.0218
  RMM-DIIS:  cpu time    0.0564: real time    0.0564
    ORTHCH:  cpu time    0.0015: real time    0.0015
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.0820: real time    0.0848

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4326193E+02  (-0.4747622E+02)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -169.09428853
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        12.80878892 eV

  energy without entropy =       12.80878892  energy(sigma->0) =       12.80878892


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




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


    EDDIAG:  cpu time    0.0215: real time    0.0217
  RMM-DIIS:  cpu time    0.0564: real time    0.0564
    ORTHCH:  cpu time    0.0015: real time    0.0015
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.0819: real time    0.0847

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2100123E+02  (-0.2089771E+02)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -190.09551543
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.19243798 eV

  energy without entropy =       -8.19243798  energy(sigma->0) =       -8.19243798


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




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


    EDDIAG:  cpu time    0.0215: real time    0.0217
  RMM-DIIS:  cpu time    0.0563: real time    0.0564
    ORTHCH:  cpu time    0.0016: real time    0.0016
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0819: real time    0.0845

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8507545E+01  (-0.8103046E+01)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -198.60306093
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.69998348 eV

  energy without entropy =      -16.69998348  energy(sigma->0) =      -16.69998348


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




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


    EDDIAG:  cpu time    0.0217: real time    0.0218
  RMM-DIIS:  cpu time    0.0560: real time    0.0567
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0816: real time    0.0850

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3165580E+01  (-0.2202150E+01)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -201.76864134
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.86556389 eV

  energy without entropy =      -19.86556389  energy(sigma->0) =      -19.86556389


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




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


    EDDIAG:  cpu time    0.0215: real time    0.0216
  RMM-DIIS:  cpu time    0.0563: real time    0.0565
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.0817: real time    0.0846

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5805912E+00  (-0.5124386E+00)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -202.34923257
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.44615512 eV

  energy without entropy =      -20.44615512  energy(sigma->0) =      -20.44615512


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




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


    EDDIAG:  cpu time    0.0214: real time    0.0216
  RMM-DIIS:  cpu time    0.0979: real time    0.0981
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.1232: real time    0.1262

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.2138746E+00  (-0.1946975E+00)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -202.56310722
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.66002977 eV

  energy without entropy =      -20.66002977  energy(sigma->0) =      -20.66002977


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




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


    EDDIAG:  cpu time    0.0211: real time    0.0212
  RMM-DIIS:  cpu time    0.1132: real time    0.1133
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1383: real time    0.1411

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3577964E-01  (-0.3008000E-01)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -202.59888687
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.69580942 eV

  energy without entropy =      -20.69580942  energy(sigma->0) =      -20.69580942


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




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


    EDDIAG:  cpu time    0.0259: real time    0.0260
  RMM-DIIS:  cpu time    0.1007: real time    0.1007
    ORTHCH:  cpu time    0.0016: real time    0.0019
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1307: real time    0.1338

 eigenvalue-minimisations  :    85
 total energy-change (2. order) :-0.9586853E-03  (-0.6078928E-03)
 number of electron      20.0000000 magnetization       5.0000000
 augmentation part       20.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -202.59984555
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.69676810 eV

  energy without entropy =      -20.69676810  energy(sigma->0) =      -20.69676810


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




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


    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.1091: real time    0.1092
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0174: real time    0.0174
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.1567: real time    0.1585

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.8218021E-04  (-0.6907616E-04)
 number of electron      20.0000006 magnetization       4.1126419
 augmentation part       -1.3431198 magnetization       4.1221400

 Broyden mixing:
  rms(total) = 0.68269E+00    rms(broyden)= 0.68262E+00
  rms(prec ) = 0.77209E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -787.57199414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.07040912
  PAW double counting   =       164.61993468      -76.62262230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -202.59992773
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.69685028 eV

  energy without entropy =      -20.69685028  energy(sigma->0) =      -20.69685028


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




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


    POTLOK:  cpu time    0.1801: real time    0.1808
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0214: real time    0.0216
  RMM-DIIS:  cpu time    0.0946: real time    0.0950
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0159: real time    0.0159
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3265: real time    0.3305

 eigenvalue-minimisations  :    80
 total energy-change (2. order) : 0.9501248E+01  (-0.1212238E+01)
 number of electron      20.0000006 magnetization       3.0391193
 augmentation part       -1.3402801 magnetization       3.0911948

 Broyden mixing:
  rms(total) = 0.35954E+00    rms(broyden)= 0.35953E+00
  rms(prec ) = 0.42070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1405
  1.1405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -799.81182622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -42.65421623
  PAW double counting   =       172.93625856      -85.16234078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -188.05164584
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.19560219 eV

  energy without entropy =      -11.19560219  energy(sigma->0) =      -11.19560219


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




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


    POTLOK:  cpu time    0.1781: real time    0.1781
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0213: real time    0.0214
  RMM-DIIS:  cpu time    0.0952: real time    0.0952
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0162: real time    0.0162
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3252: real time    0.3279

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1220356E+01  (-0.2417029E+00)
 number of electron      20.0000005 magnetization       2.4257225
 augmentation part       -1.3074862 magnetization       2.4697660

 Broyden mixing:
  rms(total) = 0.17567E+00    rms(broyden)= 0.17566E+00
  rms(prec ) = 0.19389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1606
  0.7981  1.5231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -813.13279759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -42.93363967
  PAW double counting   =       180.74031148      -93.16378886
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -175.47421164
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.41595796 eV

  energy without entropy =      -12.41595796  energy(sigma->0) =      -12.41595796


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




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


    POTLOK:  cpu time    0.1757: real time    0.1780
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0212: real time    0.0214
  RMM-DIIS:  cpu time    0.0943: real time    0.0945
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0156: real time    0.0156
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3217: real time    0.3272

 eigenvalue-minimisations  :    81
 total energy-change (2. order) :-0.2518702E+01  (-0.1026033E+00)
 number of electron      20.0000005 magnetization       1.7664697
 augmentation part       -1.2955931 magnetization       1.7996092

 Broyden mixing:
  rms(total) = 0.11558E+00    rms(broyden)= 0.11558E+00
  rms(prec ) = 0.12656E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2606
  1.5397  1.5397  0.7024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -816.68895290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -44.69242849
  PAW double counting   =       182.25493032      -94.70796525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.64841177
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.93465976 eV

  energy without entropy =      -14.93465976  energy(sigma->0) =      -14.93465976


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1779: real time    0.1784
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0213: real time    0.0215
  RMM-DIIS:  cpu time    0.0965: real time    0.0966
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0161: real time    0.0161
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3266: real time    0.3300

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.2482586E+01  (-0.1055592E+00)
 number of electron      20.0000005 magnetization       1.2087294
 augmentation part       -1.2878200 magnetization       1.2302651

 Broyden mixing:
  rms(total) = 0.68786E-01    rms(broyden)= 0.68785E-01
  rms(prec ) = 0.73802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3416
  1.8996  1.8996  0.9054  0.6619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.01526131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.53182386
  PAW double counting   =       181.73158245      -94.16577356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -171.98413737
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.41724531 eV

  energy without entropy =      -17.41724531  energy(sigma->0) =      -17.41724531


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1784: real time    0.1784
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0213: real time    0.0214
  RMM-DIIS:  cpu time    0.0947: real time    0.0947
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.3256: real time    0.3286

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1267486E+01  (-0.5065894E-01)
 number of electron      20.0000005 magnetization       0.7907136
 augmentation part       -1.2829325 magnetization       0.8028489

 Broyden mixing:
  rms(total) = 0.45520E-01    rms(broyden)= 0.45518E-01
  rms(prec ) = 0.49151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  2.1593  2.1593  1.1515  0.8839  0.6358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -819.26771419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.44291899
  PAW double counting   =       181.18178952      -93.59365676
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -171.11039957
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.68473165 eV

  energy without entropy =      -18.68473165  energy(sigma->0) =      -18.68473165


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.1801: real time    0.1924
    SETDIJ:  cpu time    0.0052: real time    0.0052
    EDDIAG:  cpu time    0.0227: real time    0.0227
  RMM-DIIS:  cpu time    0.0943: real time    0.0943
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0166: real time    0.0166
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.3296: real time    0.3443

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.7517242E+00  (-0.2223836E-01)
 number of electron      20.0000005 magnetization       0.3925654
 augmentation part       -1.2818506 magnetization       0.4001225

 Broyden mixing:
  rms(total) = 0.29142E-01    rms(broyden)= 0.29142E-01
  rms(prec ) = 0.32106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5401
  2.9422  2.3399  1.4547  1.0538  0.8159  0.6341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -819.32730137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.07248945
  PAW double counting   =       180.14585404      -92.52705888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -171.20362847
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.43645581 eV

  energy without entropy =      -19.43645581  energy(sigma->0) =      -19.43645581


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.1797: real time    0.1800
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0214: real time    0.0215
  RMM-DIIS:  cpu time    0.0968: real time    0.0968
    ORTHCH:  cpu time    0.0013: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.3295: real time    0.3327

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.4870469E+00  (-0.1426851E-01)
 number of electron      20.0000005 magnetization       0.1857171
 augmentation part       -1.2832505 magnetization       0.1891126

 Broyden mixing:
  rms(total) = 0.14800E-01    rms(broyden)= 0.14799E-01
  rms(prec ) = 0.16393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6505
  4.1564  2.2418  1.7358  1.1857  0.8998  0.7060  0.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.79995927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.53353276
  PAW double counting   =       179.13548721      -91.48788402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -171.78578217
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.92350268 eV

  energy without entropy =      -19.92350268  energy(sigma->0) =      -19.92350268


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.1787: real time    0.1787
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0213: real time    0.0213
  RMM-DIIS:  cpu time    0.0972: real time    0.0983
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0158: real time    0.0159
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.3290: real time    0.3319

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.2341771E+00  (-0.4028852E-02)
 number of electron      20.0000005 magnetization       0.0965125
 augmentation part       -1.2838839 magnetization       0.0981675

 Broyden mixing:
  rms(total) = 0.80621E-02    rms(broyden)= 0.80617E-02
  rms(prec ) = 0.95441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6524
  4.5040  2.3113  1.8143  1.4271  0.9312  0.9312  0.6731  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.59397055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.76848351
  PAW double counting   =       178.99265720      -91.34218026
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -171.99387104
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.15767982 eV

  energy without entropy =      -20.15767982  energy(sigma->0) =      -20.15767982


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1788: real time    0.1789
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0213: real time    0.0214
  RMM-DIIS:  cpu time    0.0972: real time    0.0975
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.3294: real time    0.3326

 eigenvalue-minimisations  :    81
 total energy-change (2. order) :-0.1115333E+00  (-0.1105020E-02)
 number of electron      20.0000006 magnetization       0.0264151
 augmentation part       -1.2839141 magnetization       0.0271655

 Broyden mixing:
  rms(total) = 0.43714E-02    rms(broyden)= 0.43712E-02
  rms(prec ) = 0.55810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7713
  5.1030  2.9170  1.8539  1.8539  1.0524  1.0524  0.8229  0.6641  0.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.45672083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.88646197
  PAW double counting   =       179.15456763      -91.51017382
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.11859241
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26921309 eV

  energy without entropy =      -20.26921309  energy(sigma->0) =      -20.26921309


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.1789: real time    0.1790
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0966: real time    0.0966
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0157: real time    0.0157
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.3292: real time    0.3321

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.6881551E-01  (-0.6511045E-03)
 number of electron      20.0000006 magnetization       0.0146304
 augmentation part       -1.2839957 magnetization       0.0148781

 Broyden mixing:
  rms(total) = 0.18017E-02    rms(broyden)= 0.18015E-02
  rms(prec ) = 0.26037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7291
  5.2600  2.9886  2.1368  1.6642  1.2895  0.9425  0.9425  0.7800  0.6210  0.6656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.23515334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.96793421
  PAW double counting   =       179.28076142      -91.64122777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.32264303
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.33802860 eV

  energy without entropy =      -20.33802860  energy(sigma->0) =      -20.33802860


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1785: real time    0.1786
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0213: real time    0.0214
  RMM-DIIS:  cpu time    0.0966: real time    0.0966
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0161: real time    0.0161
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.3295: real time    0.3323

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5151956E-02  (-0.8407733E-04)
 number of electron      20.0000006 magnetization       0.0047802
 augmentation part       -1.2839253 magnetization       0.0049455

 Broyden mixing:
  rms(total) = 0.11441E-02    rms(broyden)= 0.11440E-02
  rms(prec ) = 0.18549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7151
  5.3967  3.0711  2.2309  1.7118  1.4984  1.0194  1.0194  0.8812  0.7530  0.6205
  0.6644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.20264400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.97346256
  PAW double counting   =       179.31554733      -91.67678450
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.35400515
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34318055 eV

  energy without entropy =      -20.34318055  energy(sigma->0) =      -20.34318055


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1783: real time    0.1784
    SETDIJ:  cpu time    0.0047: real time    0.0049
    EDDIAG:  cpu time    0.0213: real time    0.0214
  RMM-DIIS:  cpu time    0.0955: real time    0.0955
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0155: real time    0.0155
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    0.3280: real time    0.3310

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.2594383E-02  (-0.6883306E-04)
 number of electron      20.0000006 magnetization       0.0012506
 augmentation part       -1.2840161 magnetization       0.0013260

 Broyden mixing:
  rms(total) = 0.61855E-03    rms(broyden)= 0.61850E-03
  rms(prec ) = 0.10311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7573
  5.5176  3.4930  2.3441  2.1839  1.5703  1.2916  0.9354  0.9354  0.8039  0.6209
  0.7310  0.6603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.11083901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.97982770
  PAW double counting   =       179.29496215      -91.65522395
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.44301476
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34577494 eV

  energy without entropy =      -20.34577494  energy(sigma->0) =      -20.34577494


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.1787: real time    0.1787
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0947: real time    0.0947
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0155: real time    0.0155
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.3282: real time    0.3310

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.7681351E-03  (-0.1690896E-04)
 number of electron      20.0000006 magnetization       0.0008266
 augmentation part       -1.2840698 magnetization       0.0008654

 Broyden mixing:
  rms(total) = 0.40466E-03    rms(broyden)= 0.40464E-03
  rms(prec ) = 0.63684E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7527
  5.5258  3.9206  2.4915  2.0699  1.7922  1.0396  1.0396  1.1506  1.0208  0.7896
  0.6203  0.6701  0.6551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.06169235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98292729
  PAW double counting   =       179.28241988      -91.64209779
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.49041385
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34654307 eV

  energy without entropy =      -20.34654307  energy(sigma->0) =      -20.34654307


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.1788: real time    0.1788
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0213: real time    0.0213
  RMM-DIIS:  cpu time    0.0853: real time    0.0912
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0161: real time    0.0161
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.3193: real time    0.3279

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.8200141E-03  (-0.5138157E-05)
 number of electron      20.0000006 magnetization       0.0003754
 augmentation part       -1.2840840 magnetization       0.0003971

 Broyden mixing:
  rms(total) = 0.22655E-03    rms(broyden)= 0.22654E-03
  rms(prec ) = 0.38081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8041
  5.5220  4.6191  2.6575  2.1239  2.1239  1.3553  1.3553  0.9835  0.9835  0.8382
  0.7652  0.6696  0.6204  0.6403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.04194561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98461447
  PAW double counting   =       179.28160635      -91.64122668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.50935100
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34736309 eV

  energy without entropy =      -20.34736309  energy(sigma->0) =      -20.34736309


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.1778: real time    0.1781
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0886: real time    0.0886
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0159: real time    0.0159
    MIXING:  cpu time    0.0123: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    0.3254: real time    0.3284

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.4047179E-03  (-0.2970987E-05)
 number of electron      20.0000006 magnetization       0.0002026
 augmentation part       -1.2841094 magnetization       0.0002091

 Broyden mixing:
  rms(total) = 0.12622E-03    rms(broyden)= 0.12622E-03
  rms(prec ) = 0.21917E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8143
  5.4848  5.1892  2.8234  2.1259  2.1259  1.6525  1.1738  1.1738  0.9910  0.9910
  0.8141  0.7450  0.6689  0.6199  0.6355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.02159263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98585676
  PAW double counting   =       179.27925138      -91.63883010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.52890802
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34776780 eV

  energy without entropy =      -20.34776780  energy(sigma->0) =      -20.34776780


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1831: real time    0.1836
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0218: real time    0.0219
  RMM-DIIS:  cpu time    0.0840: real time    0.0841
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0166: real time    0.0166
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    0.3250: real time    0.3282

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.1168165E-03  (-0.1069611E-05)
 number of electron      20.0000006 magnetization       0.0001645
 augmentation part       -1.2841262 magnetization       0.0001672

 Broyden mixing:
  rms(total) = 0.75998E-04    rms(broyden)= 0.75993E-04
  rms(prec ) = 0.13250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8448
  5.6257  5.6257  2.9814  2.4187  1.9553  1.9553  1.4124  1.1912  1.0044  1.0044
  0.9232  0.7879  0.7093  0.6694  0.6198  0.6325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00995238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98642421
  PAW double counting   =       179.27955063      -91.63917873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54004827
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34788462 eV

  energy without entropy =      -20.34788462  energy(sigma->0) =      -20.34788462


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1784: real time    0.1785
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0825: real time    0.0825
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0159: real time    0.0160
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    0.3175: real time    0.3203

 eigenvalue-minimisations  :    69
 total energy-change (2. order) :-0.2694487E-04  (-0.2859981E-06)
 number of electron      20.0000006 magnetization       0.0001176
 augmentation part       -1.2841279 magnetization       0.0001200

 Broyden mixing:
  rms(total) = 0.42652E-04    rms(broyden)= 0.42650E-04
  rms(prec ) = 0.79825E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8635
  6.0235  5.6520  3.2095  2.7058  1.9612  1.9612  1.6278  1.1369  1.1369  1.0172
  1.0172  0.8313  0.7723  0.7146  0.6634  0.6195  0.6285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00732284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98658519
  PAW double counting   =       179.28177507      -91.64150554
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54244141
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34791156 eV

  energy without entropy =      -20.34791156  energy(sigma->0) =      -20.34791156


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.1778: real time    0.1781
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0748: real time    0.0748
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    0.3095: real time    0.3125

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.2281690E-04  (-0.7186788E-07)
 number of electron      20.0000006 magnetization       0.0000496
 augmentation part       -1.2841271 magnetization       0.0000501

 Broyden mixing:
  rms(total) = 0.27919E-04    rms(broyden)= 0.27918E-04
  rms(prec ) = 0.53758E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8629
  6.2149  5.6603  3.4445  2.7993  1.9986  1.9986  1.7629  1.2959  1.1201  1.1201
  0.9737  0.9737  0.8227  0.7557  0.6857  0.6587  0.6201  0.6265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00696671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98665325
  PAW double counting   =       179.28254989      -91.64231222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54272042
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34793438 eV

  energy without entropy =      -20.34793438  energy(sigma->0) =      -20.34793438


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.1778: real time    0.1778
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0718: real time    0.0718
    ORTHCH:  cpu time    0.0016: real time    0.0016
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0105: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    0.3070: real time    0.3097

 eigenvalue-minimisations  :    53
 total energy-change (2. order) :-0.2517505E-04  (-0.4885232E-07)
 number of electron      20.0000006 magnetization      -0.0000111
 augmentation part       -1.2841269 magnetization      -0.0000111

 Broyden mixing:
  rms(total) = 0.18079E-04    rms(broyden)= 0.18079E-04
  rms(prec ) = 0.34046E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8931
  6.3479  5.6637  3.8487  2.8145  2.4846  1.9748  1.8450  1.6287  1.1426  1.1426
  1.0232  1.0232  0.8879  0.8154  0.7554  0.6724  0.6520  0.6210  0.6248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00659907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98669562
  PAW double counting   =       179.28246766      -91.64221883
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54308203
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34795956 eV

  energy without entropy =      -20.34795956  energy(sigma->0) =      -20.34795956


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.1777: real time    0.1777
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0719: real time    0.0719
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0159: real time    0.0162
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time    0.3073: real time    0.3100

 eigenvalue-minimisations  :    54
 total energy-change (2. order) :-0.1053506E-04  (-0.3030369E-07)
 number of electron      20.0000006 magnetization      -0.0000259
 augmentation part       -1.2841271 magnetization      -0.0000267

 Broyden mixing:
  rms(total) = 0.99862E-05    rms(broyden)= 0.99859E-05
  rms(prec ) = 0.19817E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9221
  6.5861  5.6179  4.5653  2.8567  2.8567  1.9874  1.7934  1.7934  1.2414  1.1343
  1.1343  0.9734  0.9734  0.8307  0.8000  0.7346  0.6703  0.6477  0.6217  0.6225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00635105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98670117
  PAW double counting   =       179.28209933      -91.64183012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54335542
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34797009 eV

  energy without entropy =      -20.34797009  energy(sigma->0) =      -20.34797009


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.1776: real time    0.1778
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0632: real time    0.0634
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0160: real time    0.0160
    MIXING:  cpu time    0.0114: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time    0.2989: real time    0.3022

 eigenvalue-minimisations  :    43
 total energy-change (2. order) :-0.1935880E-05  (-0.6066379E-08)
 number of electron      20.0000006 magnetization      -0.0000139
 augmentation part       -1.2841274 magnetization      -0.0000148

 Broyden mixing:
  rms(total) = 0.66408E-05    rms(broyden)= 0.66407E-05
  rms(prec ) = 0.13018E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9419
  6.8966  5.5462  5.1211  3.1197  2.7383  2.1068  1.8346  1.8346  1.4431  1.1607
  1.1607  0.9981  0.9981  0.9506  0.8381  0.7632  0.7111  0.6694  0.6459  0.6220
  0.6220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00615526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98669998
  PAW double counting   =       179.28193495      -91.64165970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -172.54356036
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34797203 eV

  energy without entropy =      -20.34797203  energy(sigma->0) =      -20.34797203


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.1774: real time    0.1778
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0598: real time    0.0598
    ORTHCH:  cpu time    0.0018: real time    0.0018
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0158: real time    0.0158
    MIXING:  cpu time    0.0120: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time    0.2964: real time    0.2994

 eigenvalue-minimisations  :    37
 total energy-change (2. order) :-0.1581311E-05  (-0.1709576E-08)
 number of electron      20.0000006 magnetization      -0.0000038
 augmentation part       -1.2841275 magnetization      -0.0000046

 Broyden mixing:
  rms(total) = 0.43606E-05    rms(broyden)= 0.43605E-05
  rms(prec ) = 0.79295E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9686
  7.2515  5.5121  5.5121  3.3226  2.7170  2.3286  1.9208  1.9208  1.6578  1.2488
  1.1418  1.1418  0.9815  0.9815  0.8398  0.8398  0.7490  0.6847  0.6670  0.6212
  0.6234  0.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00593982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98670127
  PAW double counting   =       179.28194215      -91.64166827
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54377473
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34797361 eV

  energy without entropy =      -20.34797361  energy(sigma->0) =      -20.34797361


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.1783: real time    0.1784
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0536: real time    0.0569
  RMM-DIIS:  cpu time    0.0598: real time    0.0600
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0159: real time    0.0159
    MIXING:  cpu time    0.0124: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time    0.3298: real time    0.3360

 eigenvalue-minimisations  :    38
 total energy-change (2. order) :-0.1339005E-05  (-0.3206724E-08)
 number of electron      20.0000006 magnetization      -0.0000001
 augmentation part       -1.2841276 magnetization      -0.0000007

 Broyden mixing:
  rms(total) = 0.27307E-05    rms(broyden)= 0.27306E-05
  rms(prec ) = 0.47044E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9979
  7.6274  5.6763  5.6763  3.6484  2.8476  2.5381  2.1071  1.8075  1.8075  1.3247
  1.1707  1.1707  0.9929  0.9929  0.9789  0.8380  0.7898  0.7432  0.6712  0.6207
  0.6235  0.6568  0.6411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00579395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98670486
  PAW double counting   =       179.28201513      -91.64174479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54391480
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34797495 eV

  energy without entropy =      -20.34797495  energy(sigma->0) =      -20.34797495


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.1780: real time    0.1781
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0575: real time    0.0575
    ORTHCH:  cpu time    0.0016: real time    0.0016
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2662: real time    0.2691

 eigenvalue-minimisations  :    34
 total energy-change (2. order) :-0.8594687E-06  ( 0.0000000E+00)
 number of electron      20.0000006 magnetization      -0.0000001
 augmentation part       -1.2841276 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.09223239
  -Hartree energ DENC   =      -818.00573042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98670909
  PAW double counting   =       179.28204542      -91.64177664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.54397341
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34797581 eV

  energy without entropy =      -20.34797581  energy(sigma->0) =      -20.34797581


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -93.7732       2 -93.7628       3 -93.4727       4 -93.8435       5 -93.7209
 
 
 
 E-fermi :  -5.1369     XC(G=0):  -0.4336     alpha+bet : -0.2130


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.2973      1.00000
      2     -12.5678      1.00000
      3     -11.0586      1.00000
      4      -9.1056      1.00000
      5      -8.7170      1.00000
      6      -6.5411      1.00000
      7      -6.2626      1.00000
      8      -5.8650      1.00000
      9      -5.7158      1.00000
     10      -5.1412      1.00000
     11      -3.7798      0.00000
     12      -3.5406      0.00000
     13      -2.5964      0.00000
     14      -2.0705      0.00000
     15      -1.7714      0.00000
     16      -0.7952      0.00000
     17      -0.3684      0.00000
     18      -0.2612      0.00000
     19      -0.1796      0.00000
     20      -0.0085      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.2973      1.00000
      2     -12.5678      1.00000
      3     -11.0586      1.00000
      4      -9.1056      1.00000
      5      -8.7170      1.00000
      6      -6.5411      1.00000
      7      -6.2626      1.00000
      8      -5.8650      1.00000
      9      -5.7158      1.00000
     10      -5.1412      1.00000
     11      -3.7798      0.00000
     12      -3.5406      0.00000
     13      -2.5964      0.00000
     14      -2.0705      0.00000
     15      -1.7714      0.00000
     16      -0.7952      0.00000
     17      -0.3629      0.00000
     18      -0.2542      0.00000
     19      -0.0842      0.00000
     20       0.0237      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.633   0.007   0.002  -0.001  -0.001   0.000  -0.000  -0.000
  0.007   0.006   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.002   0.000   4.357  -0.000   0.002   0.001   0.000  -0.000
 -0.001  -0.000  -0.000   4.353  -0.000   0.000   0.001  -0.000
 -0.001  -0.000   0.002  -0.000   4.356  -0.000  -0.000   0.001
  0.000  -0.000   0.001   0.000  -0.000   0.004   0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.000   0.000   0.004   0.000
 -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000   0.004
 pseudopotential strength for first ion, spin component:           2
 19.633   0.007   0.002  -0.001  -0.001   0.000  -0.000  -0.000
  0.007   0.006   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.002   0.000   4.357  -0.000   0.002   0.001   0.000  -0.000
 -0.001  -0.000  -0.000   4.353  -0.000   0.000   0.001  -0.000
 -0.001  -0.000   0.002  -0.000   4.356  -0.000  -0.000   0.001
  0.000  -0.000   0.001   0.000  -0.000   0.004   0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.000   0.000   0.004   0.000
 -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  1.859  -0.364  -0.160   0.087   0.179  -0.054   0.037   0.074
 -0.364   0.646  -0.351   0.204   0.405   0.290  -0.176  -0.346
 -0.160  -0.351   0.717   0.023  -0.269  -0.396  -0.021   0.169
  0.087   0.204   0.023   0.908   0.058  -0.021  -0.438  -0.057
  0.179   0.405  -0.269   0.058   0.742   0.170  -0.056  -0.380
 -0.054   0.290  -0.396  -0.021   0.170   0.258   0.005  -0.144
  0.037  -0.176  -0.021  -0.438  -0.056   0.005   0.259   0.064
  0.074  -0.346   0.169  -0.057  -0.380  -0.144   0.064   0.254
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.901   0.717   0.000   1.618
  2        0.897   0.717   0.000   1.614
  3        0.814   0.881   0.000   1.696
  4        0.905   0.708   0.000   1.613
  5        0.888   0.732   0.000   1.620
------------------------------------------------
tot        4.406   3.755   0.000   8.161
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000   0.000   0.000
  5       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time    0.0156: real time    0.0156
    FORLOC:  cpu time    0.0051: real time    0.0051
    FORNL :  cpu time    0.0194: real time    0.0194
    STRESS:  cpu time    0.0382: real time    0.0382
    FORCOR:  cpu time    0.1771: real time    0.1772
    FORHAR:  cpu time    0.0213: real time    0.0213
    MIXING:  cpu time    0.0130: real time    0.0130
    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     0.14951     0.14951     0.14951
  Ewald     252.73256   113.04447    50.31499  -105.19300    70.77141    25.62742
  Hartree   340.79540   254.84995   222.36038   -57.19891    39.81629    11.38019
  E(xc)     -60.20048   -60.24967   -60.24992     0.00251     0.09491     0.03485
  Local    -835.06819  -606.61826  -511.17550   164.88197  -111.07855   -37.27729
  n-local   206.34121   201.27706   197.88399    -5.80137     1.27889     0.96069
  augment   -33.13803   -32.53583   -32.22322     0.66416    -0.19590    -0.17034
  Kinetic   128.12285   129.86900   132.75001     2.68300    -0.69329    -0.55212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26516    -0.21378    -0.18976     0.03836    -0.00624     0.00340
  in kB      -0.07547    -0.06085    -0.05401     0.01092    -0.00178     0.00097
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      245.34
  volume of cell :     5629.08
      direct lattice vectors                 reciprocal lattice vectors
    17.788768438  0.000000000  0.000000000     0.056215246  0.000000000  0.000000000
     0.000000000 17.788768438  0.000000000     0.000000000  0.056215246  0.000000000
     0.000000000  0.000000000 17.788768438     0.000000000  0.000000000  0.056215246

  length of vectors
    17.788768438 17.788768438 17.788768438     0.056215246  0.056215246  0.056215246


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.801E+02 0.473E+02 -.354E+02   0.806E+02 -.481E+02 0.357E+02   -.554E+00 0.867E+00 -.287E+00   -.593E-05 -.241E-05 0.313E-05
   -.285E+02 0.154E+02 0.922E+02   0.285E+02 -.169E+02 -.944E+02   -.303E-01 0.158E+01 0.222E+01   0.503E-05 0.180E-06 -.197E-05
   -.346E+02 -.612E+02 -.588E+02   0.333E+02 0.598E+02 0.573E+02   0.130E+01 0.142E+01 0.148E+01   -.483E-06 0.213E-05 0.113E-05
   0.680E+02 -.706E+02 -.440E+01   -.691E+02 0.714E+02 0.395E+01   0.114E+01 -.824E+00 0.444E+00   0.576E-05 0.238E-05 -.400E-06
   0.711E+02 0.652E+02 0.837E+00   -.733E+02 -.662E+02 -.247E+01   0.227E+01 0.956E+00 0.164E+01   -.297E-05 -.620E-06 0.402E-05
 -----------------------------------------------------------------------------------------------
   -.412E+01 -.399E+01 -.550E+01   -.142E-13 0.000E+00 0.888E-14   0.412E+01 0.399E+01 0.550E+01   0.141E-05 0.167E-05 0.590E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.76686      7.97966      9.46042        -0.025149      0.001991      0.000654
      9.54885      8.35154      7.46645        -0.007111      0.006784      0.001147
      9.31445      9.67655      9.67230         0.022761      0.003018      0.000865
      7.25430     10.38782      9.13756        -0.004969     -0.010520     -0.004306
      7.58747      8.07636      8.73520         0.014469     -0.001273      0.001640
 -----------------------------------------------------------------------------------
    total drift:                               -0.000348      0.002092      0.001218


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.34797581 eV

  energy  without entropy=      -20.34797581  energy(sigma->0) =      -20.34797581
 


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


    POTLOK:  cpu time    0.1864: real time    0.1864


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




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


    WAVPRE:  cpu time    0.0136: real time    0.0138
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0039: real time    0.0039
     LOOP+:  cpu time    9.5621: real time    9.7136


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


    POTLOK:  cpu time    0.1791: real time    0.1796
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0958: real time    0.0959
    ORTHCH:  cpu time    0.0014: real time    0.0014
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0159: real time    0.0159
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.3260: real time    0.3276

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5958728E-04  (-0.8318519E-04)
 number of electron      20.0000005 magnetization       0.0000011
 augmentation part       -1.2841719 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.78510E-03    rms(broyden)= 0.78389E-03
  rms(prec ) = 0.10024E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.23428594
  -Hartree energ DENC   =      -818.12873639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98437746
  PAW double counting   =       179.28205025      -91.64178165
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.56541116
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34803453 eV

  energy without entropy =      -20.34803453  energy(sigma->0) =      -20.34803453


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




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


    POTLOK:  cpu time    0.1762: real time    0.1762
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0212: real time    0.0213
  RMM-DIIS:  cpu time    0.0947: real time    0.0948
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0161: real time    0.0161
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.3224: real time    0.3257

 eigenvalue-minimisations  :    80
 total energy-change (2. order) : 0.1797507E-05  (-0.1895075E-05)
 number of electron      20.0000005 magnetization       0.0000009
 augmentation part       -1.2841582 magnetization       0.0000005

 Broyden mixing:
  rms(total) = 0.40054E-03    rms(broyden)= 0.40042E-03
  rms(prec ) = 0.46623E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3400
  1.3400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.23428594
  -Hartree energ DENC   =      -818.13244191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98423366
  PAW double counting   =       179.29031018      -91.65027976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.56160946
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34803274 eV

  energy without entropy =      -20.34803274  energy(sigma->0) =      -20.34803274


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




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


    POTLOK:  cpu time    0.1780: real time    0.1780
    SETDIJ:  cpu time    0.0049: real time    0.0049
    EDDIAG:  cpu time    0.0214: real time    0.0214
  RMM-DIIS:  cpu time    0.0721: real time    0.0721
    ORTHCH:  cpu time    0.0013: real time    0.0013
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2807: real time    0.2836

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.8794848E-07  (-0.1851975E-06)
 number of electron      20.0000005 magnetization       0.0000009
 augmentation part       -1.2841582 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14950516
  Ewald energy   TEWEN  =       416.23428594
  -Hartree energ DENC   =      -818.13591099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -48.98412031
  PAW double counting   =       179.29542999      -91.65554269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -172.55811070
  atomic energy  EATOM  =       515.30643078
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.34803283 eV

  energy without entropy =      -20.34803283  energy(sigma->0) =      -20.34803283


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -93.7714       2 -93.7628       3 -93.4728       4 -93.8447       5 -93.7207
 
 
 
 E-fermi :  -5.1136     XC(G=0):  -0.4331     alpha+bet : -0.2130


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.2998      1.00000
      2     -12.5680      1.00000
      3     -11.0606      1.00000
      4      -9.1058      1.00000
      5      -8.7165      1.00000
      6      -6.5423      1.00000
      7      -6.2641      1.00000
      8      -5.8652      1.00000
      9      -5.7150      1.00000
     10      -5.1418      1.00000
     11      -3.7805      0.00000
     12      -3.5400      0.00000
     13      -2.5953      0.00000
     14      -2.0710      0.00000
     15      -1.7704      0.00000
     16      -0.7950      0.00000
     17      -0.3686      0.00000
     18      -0.2651      0.00000
     19      -0.1874      0.00000
     20      -0.0110      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.2998      1.00000
      2     -12.5680      1.00000
      3     -11.0606      1.00000
      4      -9.1058      1.00000
      5      -8.7165      1.00000
      6      -6.5423      1.00000
      7      -6.2641      1.00000
      8      -5.8652      1.00000
      9      -5.7150      1.00000
     10      -5.1418      1.00000
     11      -3.7805      0.00000
     12      -3.5400      0.00000
     13      -2.5953      0.00000
     14      -2.0710      0.00000
     15      -1.7704      0.00000
     16      -0.7950      0.00000
     17      -0.3659      0.00000
     18      -0.2591      0.00000
     19      -0.1543      0.00000
     20      -0.0033      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.633   0.007   0.003  -0.001  -0.002   0.000  -0.000  -0.000
  0.007   0.006   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.003   0.000   4.357  -0.000   0.002   0.001   0.000  -0.000
 -0.001  -0.000  -0.000   4.354  -0.000   0.000   0.001  -0.000
 -0.002  -0.000   0.002  -0.000   4.357  -0.000  -0.000   0.001
  0.000  -0.000   0.001   0.000  -0.000   0.004   0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.000   0.000   0.004   0.000
 -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000   0.004
 pseudopotential strength for first ion, spin component:           2
 19.633   0.007   0.003  -0.001  -0.002   0.000  -0.000  -0.000
  0.007   0.006   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.003   0.000   4.357  -0.000   0.002   0.001   0.000  -0.000
 -0.001  -0.000  -0.000   4.354  -0.000   0.000   0.001  -0.000
 -0.002  -0.000   0.002  -0.000   4.357  -0.000  -0.000   0.001
  0.000  -0.000   0.001   0.000  -0.000   0.004   0.000  -0.000
 -0.000   0.000   0.000   0.001  -0.000   0.000   0.004   0.000
 -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  1.858  -0.364  -0.160   0.087   0.178  -0.055   0.037   0.074
 -0.364   0.647  -0.352   0.204   0.405   0.291  -0.176  -0.346
 -0.160  -0.352   0.718   0.023  -0.270  -0.397  -0.021   0.170
  0.087   0.204   0.023   0.908   0.057  -0.021  -0.438  -0.057
  0.178   0.405  -0.270   0.057   0.742   0.171  -0.056  -0.380
 -0.055   0.291  -0.397  -0.021   0.171   0.259   0.005  -0.144
  0.037  -0.176  -0.021  -0.438  -0.056   0.005   0.259   0.064
  0.074  -0.346   0.170  -0.057  -0.380  -0.144   0.064   0.254
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.901   0.718   0.000   1.619
  2        0.897   0.717   0.000   1.615
  3        0.814   0.881   0.000   1.696
  4        0.905   0.708   0.000   1.613
  5        0.888   0.732   0.000   1.620
------------------------------------------------
tot        4.406   3.756   0.000   8.162
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000  -0.000   0.000  -0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000  -0.000   0.000  -0.000
  5       -0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time    0.0158: real time    0.0158
    FORLOC:  cpu time    0.0048: real time    0.0048
    FORNL :  cpu time    0.0194: real time    0.0194
    STRESS:  cpu time    0.0380: real time    0.0380
    FORCOR:  cpu time    0.1765: real time    0.1766
    FORHAR:  cpu time    0.0212: real time    0.0212
    MIXING:  cpu time    0.0050: real time    0.0050
    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     0.14951     0.14951     0.14951
  Ewald     252.69908   113.13545    50.39954  -105.17836    70.75891    25.62702
  Hartree   340.81118   254.90144   222.43057   -57.18067    39.80401    11.39974
  E(xc)     -60.20330   -60.25366   -60.25313     0.00325     0.09471     0.03565
  Local    -835.05488  -606.77386  -511.33515   164.85795  -111.05390   -37.28737
  n-local   206.33904   201.30289   197.89292    -5.81337     1.28150     0.94562
  augment   -33.13702   -32.53761   -32.22308     0.66586    -0.19610    -0.16846
  Kinetic   128.13944   129.88365   132.76211     2.67047    -0.69189    -0.55889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25696    -0.19221    -0.17672     0.02513    -0.00275    -0.00669
  in kB      -0.07314    -0.05471    -0.05030     0.00715    -0.00078    -0.00190
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      245.34
  volume of cell :     5629.08
      direct lattice vectors                 reciprocal lattice vectors
    17.788768438  0.000000000  0.000000000     0.056215246  0.000000000  0.000000000
     0.000000000 17.788768438  0.000000000     0.000000000  0.056215246  0.000000000
     0.000000000  0.000000000 17.788768438     0.000000000  0.000000000  0.056215246

  length of vectors
    17.788768438 17.788768438 17.788768438     0.056215246  0.056215246  0.056215246


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.802E+02 0.473E+02 -.354E+02   0.807E+02 -.482E+02 0.357E+02   -.535E+00 0.847E+00 -.284E+00   0.107E-02 -.624E-03 0.348E-03
   -.285E+02 0.153E+02 0.923E+02   0.285E+02 -.169E+02 -.945E+02   -.265E-01 0.158E+01 0.221E+01   0.259E-03 -.306E-03 -.113E-02
   -.345E+02 -.613E+02 -.588E+02   0.333E+02 0.599E+02 0.573E+02   0.126E+01 0.145E+01 0.148E+01   -.119E-02 0.126E-02 0.765E-03
   0.680E+02 -.706E+02 -.441E+01   -.691E+02 0.714E+02 0.396E+01   0.115E+01 -.831E+00 0.448E+00   0.690E-03 -.125E-03 0.420E-03
   0.711E+02 0.653E+02 0.808E+00   -.734E+02 -.662E+02 -.245E+01   0.226E+01 0.944E+00 0.164E+01   -.939E-03 -.955E-03 0.288E-03
 -----------------------------------------------------------------------------------------------
   -.412E+01 -.398E+01 -.551E+01   0.000E+00 0.000E+00 0.266E-14   0.412E+01 0.399E+01 0.551E+01   -.112E-03 -.748E-03 0.692E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.76564      7.97975      9.46045        -0.011784     -0.010595      0.002391
      9.54851      8.35186      7.46650        -0.004276      0.006730     -0.006063
      9.31555      9.67669      9.67234         0.000874      0.017260      0.000160
      7.25406     10.38732      9.13736         0.004001     -0.011960     -0.001264
      7.58817      8.07630      8.73527         0.011185     -0.001435      0.004776
 -----------------------------------------------------------------------------------
    total drift:                               -0.000360      0.001945      0.001254


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.34803283 eV

  energy  without entropy=      -20.34803283  energy(sigma->0) =      -20.34803283
 
 d Force = 0.5623047E-04[ 0.338E-04, 0.786E-04]  d Energy = 0.5701825E-04-0.788E-06
 d Force =-0.1420535E+00[-0.142E+00,-0.142E+00]  d Ewald  =-0.1420535E+00 0.145E-07


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


    POTLOK:  cpu time    0.1848: real time    0.1848


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


 Steepest descent step on ions:
 trial-energy change:   -0.000057  1 .order   -0.000056   -0.000079   -0.000034
  (g-gl).g = 0.786E-04      g.g   = 0.786E-04  gl.gl    = 0.000E+00
 g(Force)  = 0.786E-04   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.75426  (harmonic =   1.75426) maximal distance =0.00192623
 next E    =   -20.348045   (d E  =  -0.00007)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.4090: real time    1.4206
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.901   0.718   0.000   1.619
  2        0.897   0.717   0.000   1.615
  3        0.814   0.881   0.000   1.696
  4        0.905   0.708   0.000   1.613
  5        0.888   0.732   0.000   1.620
------------------------------------------------
tot        4.406   3.756   0.000   8.162
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000  -0.000   0.000  -0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000  -0.000   0.000  -0.000
  5       -0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000  -0.000   0.000  -0.000
 

 total amount of memory used by VASP on root node    49783. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        590. kBytes
   fftplans  :       5242. kBytes
   grid      :      13292. kBytes
   one-center:          3. kBytes
   wavefun   :        656. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       11.880
                            User time (sec):       10.851
                          System time (sec):        1.030
                         Elapsed time (sec):       12.380
  
                   Maximum memory used (kb):       72456.
                   Average memory used (kb):           0.
  
                          Minor page faults:       177665
                          Major page faults:            0
                 Voluntary context switches:         1150
