vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.03  18:17:16
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 2
   MAGMOM = 34*0 0.107
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 4

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.133  0.363  0.771-
   2  0.603  0.352  0.331-
   3  0.841  0.174  0.697-  31 1.84
   4  0.536  0.101  0.711-   7 1.47  32 2.66
   5  0.069  0.028  0.586-
   6  0.118  0.674  0.712-  22 2.37
   7  0.566  0.049  0.807-   4 1.47  15 2.25  23 2.64
   8  0.202  0.021  0.223-   9 1.60  27 2.41
   9  0.390  0.001  0.276-   8 1.60  27 2.17
  10  0.572  0.779  0.519-  18 2.04
  11  0.618  0.600  0.203-  26 2.19
  12  0.085  0.434  0.183-  25 1.80  14 2.08  20 2.41
  13  0.058  0.527  0.820-
  14  0.966  0.496  0.315-  12 2.08  25 2.15
  15  0.792  0.991  0.725-  24 2.22   7 2.25
  16  0.328  0.449  1.000-
  17  0.591  0.734  0.947-  21 1.83
  18  0.575  0.705  0.387-  10 2.04
  19  0.244  0.533  0.466-  34 1.21  28 1.61
  20  0.977  0.374  0.005-  12 2.41
  21  0.799  0.757  0.876-  17 1.83
  22  0.397  0.672  0.617-  28 2.22   6 2.37
  23  0.588  0.957  0.983-   7 2.64
  24  0.019  0.929  0.781-  15 2.22
  25  0.081  0.523  0.141-  12 1.80  14 2.15
  26  0.587  0.527  0.353-  11 2.19  28 2.44
  27  0.296  0.905  0.203-   9 2.17   8 2.41
  28  0.412  0.572  0.523-  34 0.96  19 1.61  22 2.22  26 2.44
  29  0.767  0.355  0.670-
  30  0.491  0.098  0.439-  32 1.84
  31  0.063  0.189  0.637-   3 1.84
  32  0.713  0.109  0.500-  30 1.84   4 2.66
  33  0.013  0.317  0.314-
  34  0.291  0.584  0.519-  28 0.96  19 1.21
  35  0.349  0.186  0.128-
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6631000000
 B/A-ratio  =     1.4142135689
 C/A-ratio  =     2.5659458966
  
  Lattice vectors:
  
 A1 = (  -7.6631000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  10.8372600000)
 A3 = (   0.0000000000,  19.6631000000,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The overall 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


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

                                     Primitive cell                                     

  volume of cell :    1632.9616

  direct lattice vectors                    reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 19.663100000  0.000000000     0.000000000  0.050856681  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 19.663100000 10.837260000     0.130495491  0.050856681  0.092274246

  position of ions in fractional coordinates (direct lattice)
     0.133386990  0.363007070  0.770685520
     0.603190270  0.352457840  0.330570680
     0.841147730  0.174487950  0.697134250
     0.536200410  0.100880930  0.711008450
     0.068557990  0.027679050  0.586484370
     0.118298620  0.673736240  0.711559260
     0.566362970  0.049290490  0.806650390
     0.201860100  0.021231860  0.222822440
     0.389927700  0.001106400  0.276250560
     0.571793790  0.778997280  0.518654850
     0.618265720  0.600313960  0.203373020
     0.084556570  0.433942030  0.182808170
     0.057592020  0.527452160  0.820402370
     0.966060120  0.495707020  0.314553300
     0.792119390  0.991207290  0.724996910
     0.327950020  0.448696550  0.999861360
     0.590578380  0.734115640  0.947254170
     0.575191540  0.704795840  0.386560670
     0.243973230  0.533042450  0.466457500
     0.976800630  0.373858180  0.004608690
     0.799301040  0.756883930  0.875830290
     0.396691290  0.671946930  0.617400820
     0.588287460  0.956674080  0.982604260
     0.019414760  0.928847130  0.781302040
     0.081176710  0.522641510  0.140875320
     0.587399060  0.526708860  0.353040340
     0.296187560  0.904895570  0.202894090
     0.411716390  0.571739550  0.522705920
     0.767214030  0.354680050  0.670115700
     0.491020460  0.098368410  0.438797010
     0.062691570  0.189274770  0.637418400
     0.712786250  0.108902190  0.500397290
     0.012713860  0.317191590  0.313680490
     0.291160930  0.584197560  0.518797830
     0.349239270  0.186484340  0.127574400

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    1    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.065247746  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.050856681  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.046137123     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.065247746  0.050856681  0.046137123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.065248  0.000000  0.000000      1.000000
  0.000000  0.000000  0.046137      1.000000
  0.065248  0.000000  0.046137      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     88
   number of dos      NEDOS =    301   number of ions     NIONS =     35
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 207360
   max r-space proj   IRMAX =   1449   max aug-charges    IRDMAX=   4445
   dimension x,y,z NGX =    40 NGY =   96 NGZ =   54
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF=  108
   support grid    NGXF=    80 NGYF=  192 NGZF=  108
   ions per type =              32   1   2
   NGX,Y,Z   is equivalent  to a cutoff of   8.68,  8.12,  8.28 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.36, 16.23, 16.57 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    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
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  12.50 32.07 17.67*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.134E-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 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     136.0000    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 =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.28E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      46.66       314.85
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.714928  1.351019  6.954243  0.511122
  Thomas-Fermi vector in A             =   1.802956
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 real space projection 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     1632.96
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 19.663100000  0.000000000     0.000000000  0.050856681  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 19.663100000 10.837260000     0.130495491  0.050856681  0.092274246


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.06524775  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.04613712       0.250
   0.06524775  0.00000000  0.04613712       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.50000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.13338699  0.36300707  0.77068552
   0.60319027  0.35245784  0.33057068
   0.84114773  0.17448795  0.69713425
   0.53620041  0.10088093  0.71100845
   0.06855799  0.02767905  0.58648437
   0.11829862  0.67373624  0.71155926
   0.56636297  0.04929049  0.80665039
   0.20186010  0.02123186  0.22282244
   0.38992770  0.00110640  0.27625056
   0.57179379  0.77899728  0.51865485
   0.61826572  0.60031396  0.20337302
   0.08455657  0.43394203  0.18280817
   0.05759202  0.52745216  0.82040237
   0.96606012  0.49570702  0.31455330
   0.79211939  0.99120729  0.72499691
   0.32795002  0.44869655  0.99986136
   0.59057838  0.73411564  0.94725417
   0.57519154  0.70479584  0.38656067
   0.24397323  0.53304245  0.46645750
   0.97680063  0.37385818  0.00460869
   0.79930104  0.75688393  0.87583029
   0.39669129  0.67194693  0.61740082
   0.58828746  0.95667408  0.98260426
   0.01941476  0.92884713  0.78130204
   0.08117671  0.52264151  0.14087532
   0.58739906  0.52670886  0.35304034
   0.29618756  0.90489557  0.20289409
   0.41171639  0.57173955  0.52270592
   0.76721403  0.35468005  0.67011570
   0.49102046  0.09836841  0.43879701
   0.06269157  0.18927477  0.63741840
   0.71278625  0.10890219  0.50039729
   0.01271386  0.31719159  0.31368049
   0.29116093  0.58419756  0.51879783
   0.34923927  0.18648434  0.12757440
 
 position of ions in cartesian coordinates  (Angst):
   1.02215784  7.13784432  8.35211936
   4.62230736  6.93041375  3.58248041
   6.44579917  3.43097401  7.55502512
   4.10895736  1.98363181  7.70538343
   0.52536673  0.54425593  6.35588360
   0.90653415 13.24774306  7.71135271
   4.34009608  0.96920383  8.74188001
   1.54687413  0.41748419  2.41478472
   2.98805496  0.02175525  2.99379914
   4.38171299 15.31750142  5.62079746
   4.73783204 11.80403343  2.20400629
   0.64796545  8.53264553  1.98113967
   0.44133341 10.37134457  8.89091379
   7.40301531  9.74713670  3.40889590
   6.07009010 19.49020806  7.85698001
   2.51311380  8.82276513 10.83575752
   4.52566118 14.43498924 10.26563973
   4.40775029 13.85847108  4.18925849
   1.86959126 10.48126700  5.05512121
   7.48532091  7.35121078  0.04994557
   6.12512380 14.88268440  9.49160057
   3.03988502 13.21255968  6.69093321
   4.50810563 18.81117810 10.64873784
   0.14877725 18.26401400  8.46717335
   0.62206525 10.27675228  1.52670247
   4.50129774 10.35672899  3.82598996
   2.26971489 17.79305208  2.19881601
   3.15502387 11.24217195  5.66469996
   5.87923783  6.97410929  7.26221807
   3.76273889  1.93422788  4.75535728
   0.48041177  3.72172873  6.90786893
   5.46215231  2.14135465  5.42293554
   0.09742758  6.23696995  3.39943703
   2.23119532 11.48713504  5.62234697
   2.67625545  3.66686023  1.38255694
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   29735
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   29568
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   29692
 k-point  4 :   0.5000 0.0000 0.5000  plane waves:   29632

 maximum and minimum number of plane-waves per node :     29735    29568

 maximum number of plane-waves:     29735
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   32   IZMAX=   17
   IXMIN=  -12   IYMIN=  -32   IZMIN=  -18

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    50 to avoid them
 WARNING: aliasing errors must be expected set NGY to   140 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    72 to avoid them

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


 total amount of memory used by VASP MPI-rank0   186667. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3162. kBytes
   fftplans  :      15017. kBytes
   grid      :      53760. kBytes
   one-center:        215. kBytes
   wavefun   :      84513. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 65   NGZ = 35
  (NGX  = 80   NGY  =192   NGZ  =108)
  gives a total of  56875 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     136.0000000 magnetization       0.1070000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1352
 Maximum index for augmentation-charges         1050 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.151
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 4x 3



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



 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.5377815E+03  (-0.3826693E+04)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1626.78771454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -290.44657429
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.01117497
  eigenvalues    EBANDS =      -179.98881045
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       537.78153910 eV

  energy without entropy =      537.79271407  energy(sigma->0) =      537.78526409


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




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



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5705432E+03  (-0.5502060E+03)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1626.78771454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -290.44657429
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.00165010
  eigenvalues    EBANDS =      -750.54158479
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.76171037 eV

  energy without entropy =      -32.76006027  energy(sigma->0) =      -32.76116033


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




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



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.7632593E+02  (-0.7368433E+02)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1626.78771454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -290.44657429
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.02408584
  eigenvalues    EBANDS =      -826.84508256
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -109.08764388 eV

  energy without entropy =     -109.06355804  energy(sigma->0) =     -109.07961526


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.4536980E+01  (-0.4488190E+01)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1626.78771454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -290.44657429
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.02218360
  eigenvalues    EBANDS =      -831.38396442
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -113.62462351 eV

  energy without entropy =     -113.60243990  energy(sigma->0) =     -113.61722897


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1819252E+00  (-0.1814367E+00)
 number of electron     136.0000051 magnetization       0.0925169
 augmentation part       -7.9300256 magnetization       0.0839955

 Broyden mixing:
  rms(total) = 0.29102E+01    rms(broyden)= 0.29099E+01
  rms(prec ) = 0.34091E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1626.78771454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -290.44657429
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.02169302
  eigenvalues    EBANDS =      -831.56638017
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -113.80654868 eV

  energy without entropy =     -113.78485566  energy(sigma->0) =     -113.79931767


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




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



 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1252804E+02  (-0.1546340E+02)
 number of electron     135.9999997 magnetization       0.0866186
 augmentation part       -8.7792155 magnetization       0.0886381

 Broyden mixing:
  rms(total) = 0.33808E+01    rms(broyden)= 0.33795E+01
  rms(prec ) = 0.41492E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  0.4358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1749.06769906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.46143393
  PAW double counting   =      5731.45059185    -5173.21551593
  entropy T*S    EENTRO =        -0.01362693
  eigenvalues    EBANDS =      -700.81803524
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -101.27850849 eV

  energy without entropy =     -101.26488156  energy(sigma->0) =     -101.27396618


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




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



 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1155572E+02  (-0.7828859E+01)
 number of electron     136.0000051 magnetization       0.0756486
 augmentation part       -7.5759257 magnetization       0.0586513

 Broyden mixing:
  rms(total) = 0.15491E+01    rms(broyden)= 0.15472E+01
  rms(prec ) = 0.18999E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8431
  1.3743  0.3119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1717.96247152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.15492267
  PAW double counting   =      6587.29923073    -6029.04321774
  entropy T*S    EENTRO =        -0.00104771
  eigenvalues    EBANDS =      -718.70757118
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.72278934 eV

  energy without entropy =      -89.72174163  energy(sigma->0) =      -89.72244010


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




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



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1885707E+01  (-0.3455696E+01)
 number of electron     136.0000047 magnetization       0.0692460
 augmentation part       -7.6786928 magnetization       0.0761755

 Broyden mixing:
  rms(total) = 0.12533E+01    rms(broyden)= 0.12531E+01
  rms(prec ) = 0.16645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  1.5103  0.3648  0.3648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1735.41483603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.30574714
  PAW double counting   =      8753.34638180    -8195.71133667
  entropy T*S    EENTRO =         0.00849533
  eigenvalues    EBANDS =      -700.60725052
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.83708248 eV

  energy without entropy =      -87.84557781  energy(sigma->0) =      -87.83991426


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




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



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1851649E+01  (-0.2133835E+01)
 number of electron     136.0000039 magnetization       0.0566961
 augmentation part       -7.8861898 magnetization       0.0668582

 Broyden mixing:
  rms(total) = 0.66981E+00    rms(broyden)= 0.66844E+00
  rms(prec ) = 0.94076E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  1.8547  0.7361  0.3226  0.2643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1751.87495587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -282.49300351
  PAW double counting   =      9646.99797952    -9089.68868658
  entropy T*S    EENTRO =         0.03635120
  eigenvalues    EBANDS =      -682.81032907
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98543356 eV

  energy without entropy =      -86.02178476  energy(sigma->0) =      -85.99755063


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




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



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.9048790E+00  (-0.5302234E+00)
 number of electron     136.0000035 magnetization       0.0511929
 augmentation part       -7.9704463 magnetization       0.0458484

 Broyden mixing:
  rms(total) = 0.46918E+00    rms(broyden)= 0.46901E+00
  rms(prec ) = 0.67014E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  1.8880  0.9995  0.4006  0.4006  0.3014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1758.52295200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.64630710
  PAW double counting   =     10984.22152641   -10427.20867702
  entropy T*S    EENTRO =        -0.00955357
  eigenvalues    EBANDS =      -675.76180201
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08055455 eV

  energy without entropy =      -85.07100098  energy(sigma->0) =      -85.07737003


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1875052E+00  (-0.5531480E+00)
 number of electron     136.0000011 magnetization       0.0478303
 augmentation part       -8.3051746 magnetization       0.0208497

 Broyden mixing:
  rms(total) = 0.10408E+01    rms(broyden)= 0.10392E+01
  rms(prec ) = 0.13151E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  1.8942  1.1409  0.4517  0.4517  0.2746  0.1603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.53392131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.49351873
  PAW double counting   =     11315.34987571   -10758.34687194
  entropy T*S    EENTRO =        -0.02251993
  eigenvalues    EBANDS =      -674.06831434
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.26805980 eV

  energy without entropy =      -85.24553987  energy(sigma->0) =      -85.26055316


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




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



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4017932E+00  (-0.5319870E+00)
 number of electron     136.0000039 magnetization       0.0484080
 augmentation part       -7.8786503 magnetization      -0.0205360

 Broyden mixing:
  rms(total) = 0.31325E+00    rms(broyden)= 0.30914E+00
  rms(prec ) = 0.40468E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  1.9472  1.2667  0.8315  0.3864  0.3864  0.2707  0.1820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1756.24009211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.64316424
  PAW double counting   =     11537.53898783   -10980.51917662
  entropy T*S    EENTRO =         0.02386174
  eigenvalues    EBANDS =      -677.87389389
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.86626655 eV

  energy without entropy =      -84.89012829  energy(sigma->0) =      -84.87422046


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




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



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1119054E+00  (-0.5388894E-01)
 number of electron     136.0000037 magnetization       0.0635150
 augmentation part       -7.9419302 magnetization      -0.1972554

 Broyden mixing:
  rms(total) = 0.17076E+00    rms(broyden)= 0.17038E+00
  rms(prec ) = 0.21138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  1.9429  1.2754  0.8320  0.3846  0.3846  0.2703  0.1846  0.0559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1758.16937250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.51078661
  PAW double counting   =     11656.80392870   -11099.81505656
  entropy T*S    EENTRO =         0.02765372
  eigenvalues    EBANDS =      -675.93793861
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.75436112 eV

  energy without entropy =      -84.78201484  energy(sigma->0) =      -84.76357902


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




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



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5622728E-01  (-0.5128699E-01)
 number of electron     136.0000036 magnetization       0.0512623
 augmentation part       -7.9571808 magnetization      -0.5522396

 Broyden mixing:
  rms(total) = 0.26278E+00    rms(broyden)= 0.26271E+00
  rms(prec ) = 0.28114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  1.9677  1.3494  0.9570  0.3470  0.3961  0.3961  0.4061  0.2729  0.1748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1758.57707039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.46232023
  PAW double counting   =     11659.06716993   -11102.07892481
  entropy T*S    EENTRO =         0.03408592
  eigenvalues    EBANDS =      -675.64073955
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.81058839 eV

  energy without entropy =      -84.84467431  energy(sigma->0) =      -84.82195037


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




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



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4597621E-01  (-0.4107161E-02)
 number of electron     136.0000037 magnetization       0.0296820
 augmentation part       -7.9522409 magnetization      -0.4072796

 Broyden mixing:
  rms(total) = 0.25076E+00    rms(broyden)= 0.25075E+00
  rms(prec ) = 0.28296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  1.9323  1.4225  0.9247  0.4572  0.4089  0.4089  0.4497  0.2707  0.1756  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1758.30514459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.47198261
  PAW double counting   =     11667.93780549   -11110.94543979
  entropy T*S    EENTRO =         0.02970214
  eigenvalues    EBANDS =      -675.85676355
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.76461218 eV

  energy without entropy =      -84.79431432  energy(sigma->0) =      -84.77451289


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5776900E-01  (-0.2948590E-01)
 number of electron     136.0000035 magnetization       0.0436602
 augmentation part       -7.9773862 magnetization       0.0746429

 Broyden mixing:
  rms(total) = 0.88473E-01    rms(broyden)= 0.88132E-01
  rms(prec ) = 0.10272E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  1.9005  1.9005  0.8351  0.7367  0.7367  0.3817  0.4033  0.4033  0.1752  0.2793
  0.2793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1758.96115812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.45826743
  PAW double counting   =     11658.75255490   -11101.76842933
  entropy T*S    EENTRO =         0.02467549
  eigenvalues    EBANDS =      -675.14342944
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.70684318 eV

  energy without entropy =      -84.73151867  energy(sigma->0) =      -84.71506834


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




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



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4197553E-01  (-0.3135340E-01)
 number of electron     136.0000037 magnetization       0.0226677
 augmentation part       -7.9314524 magnetization      -0.3267610

 Broyden mixing:
  rms(total) = 0.20719E+00    rms(broyden)= 0.20705E+00
  rms(prec ) = 0.23254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  1.9363  1.9363  1.2653  0.4127  0.7032  0.7032  0.5393  0.4113  0.4113  0.1751
  0.2733  0.2733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1758.90387935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.44939055
  PAW double counting   =     11607.63033770   -11050.64348660
  entropy T*S    EENTRO =         0.02687595
  eigenvalues    EBANDS =      -675.25648660
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.74881871 eV

  energy without entropy =      -84.77569466  energy(sigma->0) =      -84.75777736


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




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



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3946613E-01  (-0.1300535E-01)
 number of electron     136.0000034 magnetization       0.0160772
 augmentation part       -7.9829989 magnetization       0.0057094

 Broyden mixing:
  rms(total) = 0.52554E-01    rms(broyden)= 0.51978E-01
  rms(prec ) = 0.56542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7118
  1.9595  1.9595  1.2513  0.4110  0.6788  0.6788  0.5781  0.4115  0.4115  0.1751
  0.2736  0.2736  0.1912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.21859257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.38388529
  PAW double counting   =     11581.30683721   -11024.33702563
  entropy T*S    EENTRO =         0.02712360
  eigenvalues    EBANDS =      -673.95102065
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.70935258 eV

  energy without entropy =      -84.73647618  energy(sigma->0) =      -84.71839378


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




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



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4489311E-02  (-0.1252167E-02)
 number of electron     136.0000034 magnetization       0.0188658
 augmentation part       -7.9860561 magnetization       0.0854895

 Broyden mixing:
  rms(total) = 0.59353E-01    rms(broyden)= 0.59268E-01
  rms(prec ) = 0.61713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  1.9985  1.9985  1.3521  0.6501  0.4130  0.7224  0.7224  0.5224  0.5224  0.4099
  0.4099  0.1751  0.2736  0.2736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.32487902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.37533848
  PAW double counting   =     11577.97814156   -11021.00991523
  entropy T*S    EENTRO =         0.02576232
  eigenvalues    EBANDS =      -673.85482379
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71384189 eV

  energy without entropy =      -84.73960422  energy(sigma->0) =      -84.72242933


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




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



 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1992811E-02  (-0.8406476E-03)
 number of electron     136.0000034 magnetization       0.0359901
 augmentation part       -7.9855653 magnetization       0.1159455

 Broyden mixing:
  rms(total) = 0.51138E-01    rms(broyden)= 0.51092E-01
  rms(prec ) = 0.54015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.1378  2.1378  1.3734  0.8489  0.4138  0.8137  0.8137  0.5305  0.5182  0.5182
  0.4097  0.4097  0.1751  0.2730  0.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.33490284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.37178009
  PAW double counting   =     11581.33011765   -11024.36391333
  entropy T*S    EENTRO =         0.02486844
  eigenvalues    EBANDS =      -673.84344965
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71184908 eV

  energy without entropy =      -84.73671752  energy(sigma->0) =      -84.72013856


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.2259310E-02  (-0.2867767E-02)
 number of electron     136.0000033 magnetization       0.0361071
 augmentation part       -8.0024639 magnetization      -0.0813581

 Broyden mixing:
  rms(total) = 0.84108E-01    rms(broyden)= 0.83927E-01
  rms(prec ) = 0.98202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  2.1885  2.1885  0.8425  1.2531  0.4137  0.8812  0.8812  0.6045  0.4169  0.4169
  0.4620  0.4100  0.4100  0.1751  0.2729  0.2729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.86100796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.34269999
  PAW double counting   =     11568.69503286   -11011.73512984
  entropy T*S    EENTRO =         0.02397831
  eigenvalues    EBANDS =      -673.34149252
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71410839 eV

  energy without entropy =      -84.73808670  energy(sigma->0) =      -84.72210116


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




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



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1722644E-02  (-0.1847088E-02)
 number of electron     136.0000035 magnetization       0.0394708
 augmentation part       -7.9759889 magnetization      -0.0325244

 Broyden mixing:
  rms(total) = 0.21096E-01    rms(broyden)= 0.20777E-01
  rms(prec ) = 0.25046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1994  2.1994  0.8362  1.3628  0.4137  0.7926  0.7926  0.7968  0.7968  0.5089
  0.5089  0.4062  0.4062  0.4231  0.1751  0.2728  0.2728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.57159602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.35379943
  PAW double counting   =     11561.00435843   -11004.03854910
  entropy T*S    EENTRO =         0.02420366
  eigenvalues    EBANDS =      -673.62421404
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71238575 eV

  energy without entropy =      -84.73658941  energy(sigma->0) =      -84.72045364


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




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



 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2323938E-02  (-0.8082146E-03)
 number of electron     136.0000034 magnetization       0.0398065
 augmentation part       -7.9887411 magnetization      -0.0546497

 Broyden mixing:
  rms(total) = 0.37745E-01    rms(broyden)= 0.37650E-01
  rms(prec ) = 0.43449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2593  2.2593  0.8992  0.7904  1.2817  0.4136  0.8821  0.8821  0.7546  0.7546
  0.4842  0.4842  0.4087  0.4087  0.3873  0.1751  0.2727  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.96443902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.33374739
  PAW double counting   =     11553.74685772   -10996.78286777
  entropy T*S    EENTRO =         0.02417143
  eigenvalues    EBANDS =      -673.25189541
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71470969 eV

  energy without entropy =      -84.73888112  energy(sigma->0) =      -84.72276683


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




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



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1163604E-03  (-0.7037317E-04)
 number of electron     136.0000034 magnetization       0.0391924
 augmentation part       -7.9889718 magnetization      -0.0540007

 Broyden mixing:
  rms(total) = 0.37912E-01    rms(broyden)= 0.37899E-01
  rms(prec ) = 0.43409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.2621  2.2621  0.9140  0.8294  1.2844  0.4137  0.9046  0.9046  0.8032  0.8032
  0.5026  0.5026  0.4080  0.4080  0.4210  0.1751  0.2726  0.2726  0.2781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.97133538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.33290174
  PAW double counting   =     11553.70444133   -10996.74033024
  entropy T*S    EENTRO =         0.02419792
  eigenvalues    EBANDS =      -673.24610869
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71482605 eV

  energy without entropy =      -84.73902397  energy(sigma->0) =      -84.72289202


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




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



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.8380383E-03  (-0.7500534E-04)
 number of electron     136.0000034 magnetization       0.0395805
 augmentation part       -7.9875474 magnetization      -0.0477664

 Broyden mixing:
  rms(total) = 0.31668E-01    rms(broyden)= 0.31650E-01
  rms(prec ) = 0.35809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2887  2.2887  1.1091  1.3224  0.8385  1.0517  1.0517  0.4137  0.8152  0.8152
  0.5270  0.5270  0.4151  0.4151  0.4351  0.4351  0.1751  0.3791  0.2727  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.96509066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.33140715
  PAW double counting   =     11554.18540235   -10997.22200369
  entropy T*S    EENTRO =         0.02445170
  eigenvalues    EBANDS =      -673.25255131
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71398801 eV

  energy without entropy =      -84.73843972  energy(sigma->0) =      -84.72213858


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




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



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.6704510E-03  (-0.3026489E-03)
 number of electron     136.0000034 magnetization       0.0422465
 augmentation part       -7.9853282 magnetization      -0.0335302

 Broyden mixing:
  rms(total) = 0.24073E-01    rms(broyden)= 0.23840E-01
  rms(prec ) = 0.26978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.2926  2.2926  1.1509  0.8372  1.3181  1.0371  1.0371  0.4137  0.8160  0.8160
  0.5056  0.5056  0.4549  0.4549  0.4068  0.4068  0.3992  0.1751  0.2728  0.2728
  0.2684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.04600999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.32465509
  PAW double counting   =     11553.61308955   -10996.65093580
  entropy T*S    EENTRO =         0.02452970
  eigenvalues    EBANDS =      -673.17654667
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71331756 eV

  energy without entropy =      -84.73784725  energy(sigma->0) =      -84.72149412


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




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



 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.8274823E-03  (-0.1218675E-03)
 number of electron     136.0000034 magnetization       0.0374775
 augmentation part       -7.9826871 magnetization      -0.0423774

 Broyden mixing:
  rms(total) = 0.17127E-01    rms(broyden)= 0.16964E-01
  rms(prec ) = 0.18592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8675
  2.3492  2.3492  1.6983  1.3457  0.8340  1.2639  1.2030  1.2030  0.4137  0.7945
  0.7945  0.6493  0.6493  0.6337  0.5017  0.5017  0.4105  0.4105  0.1751  0.2727
  0.2727  0.3585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.06413014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.32281044
  PAW double counting   =     11552.47072464   -10995.50774583
  entropy T*S    EENTRO =         0.02452883
  eigenvalues    EBANDS =      -673.16192284
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71414504 eV

  energy without entropy =      -84.73867387  energy(sigma->0) =      -84.72232132


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




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



 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.5014271E-03  (-0.1942894E-03)
 number of electron     136.0000034 magnetization       0.0314333
 augmentation part       -7.9830246 magnetization      -0.0396520

 Broyden mixing:
  rms(total) = 0.17396E-01    rms(broyden)= 0.17385E-01
  rms(prec ) = 0.19226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9193
  2.8977  2.3991  2.3991  1.2873  1.4861  0.8347  1.1770  1.1770  0.4137  0.7991
  0.7991  0.7498  0.7498  0.5329  0.5329  0.5035  0.5035  0.4106  0.4106  0.1751
  0.2727  0.2727  0.3594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.03598272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.32504853
  PAW double counting   =     11552.90240414   -10995.94052644
  entropy T*S    EENTRO =         0.02484026
  eigenvalues    EBANDS =      -673.18654107
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71364361 eV

  energy without entropy =      -84.73848387  energy(sigma->0) =      -84.72192370


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




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



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1050702E-02  (-0.6367388E-03)
 number of electron     136.0000034 magnetization       0.0353038
 augmentation part       -7.9805275 magnetization      -0.0295628

 Broyden mixing:
  rms(total) = 0.10592E-01    rms(broyden)= 0.10343E-01
  rms(prec ) = 0.11513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9433
  3.0802  2.4592  2.4592  1.2661  1.8219  0.8349  0.4137  0.9804  0.9804  1.0317
  1.0317  0.8313  0.8313  0.5794  0.5639  0.5639  0.5050  0.5050  0.4106  0.4106
  0.1751  0.2727  0.2727  0.3593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1760.99413018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.32652852
  PAW double counting   =     11552.37713105   -10995.41544252
  entropy T*S    EENTRO =         0.02488218
  eigenvalues    EBANDS =      -673.22571567
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71259291 eV

  energy without entropy =      -84.73747509  energy(sigma->0) =      -84.72088697


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




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



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2500664E-03  (-0.1742504E-03)
 number of electron     136.0000034 magnetization       0.0463498
 augmentation part       -7.9799706 magnetization      -0.0294299

 Broyden mixing:
  rms(total) = 0.96613E-02    rms(broyden)= 0.95756E-02
  rms(prec ) = 0.10110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9477
  3.0775  2.4728  2.4728  1.2557  1.8823  0.8349  1.1545  1.1545  1.1564  0.4137
  0.9498  0.8117  0.8117  0.6066  0.6066  0.5652  0.5652  0.5004  0.5004  0.4106
  0.4106  0.1751  0.2727  0.2727  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.10324248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.32036168
  PAW double counting   =     11550.99308161   -10994.03069482
  entropy T*S    EENTRO =         0.02497188
  eigenvalues    EBANDS =      -673.12380824
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71284298 eV

  energy without entropy =      -84.73781486  energy(sigma->0) =      -84.72116694


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1430146E-03  (-0.1166021E-03)
 number of electron     136.0000035 magnetization       0.0514254
 augmentation part       -7.9775876 magnetization      -0.0625084

 Broyden mixing:
  rms(total) = 0.76904E-02    rms(broyden)= 0.76052E-02
  rms(prec ) = 0.89579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9164
  3.0727  2.4714  2.4714  1.8946  1.2567  0.8349  1.1466  1.1466  1.1474  0.4137
  0.9552  0.8128  0.8128  0.6127  0.6127  0.5671  0.5671  0.5009  0.5009  0.4106
  0.4106  0.1751  0.2727  0.2727  0.3592  0.1262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.16229940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.31585391
  PAW double counting   =     11550.77217381   -10993.80783343
  entropy T*S    EENTRO =         0.02493235
  eigenvalues    EBANDS =      -673.07131616
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71298599 eV

  energy without entropy =      -84.73791835  energy(sigma->0) =      -84.72129678


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




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



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1924176E-03  (-0.2388990E-04)
 number of electron     136.0000035 magnetization       0.0447228
 augmentation part       -7.9776858 magnetization      -0.0838879

 Broyden mixing:
  rms(total) = 0.72313E-02    rms(broyden)= 0.72152E-02
  rms(prec ) = 0.82801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9838
  3.0963  2.7319  1.5744  2.1278  2.1278  1.2421  0.8349  1.2915  1.2915  1.2759
  0.4137  0.8364  0.8364  0.8225  0.7041  0.7041  0.6533  0.5443  0.5443  0.5041
  0.5041  0.4106  0.4106  0.1751  0.2727  0.2727  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.18681521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.31468363
  PAW double counting   =     11550.41583621   -10993.45083707
  entropy T*S    EENTRO =         0.02494182
  eigenvalues    EBANDS =      -673.04883127
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71317841 eV

  energy without entropy =      -84.73812023  energy(sigma->0) =      -84.72149235


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




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



 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1286528E-03  (-0.2739259E-04)
 number of electron     136.0000035 magnetization       0.0312674
 augmentation part       -7.9773890 magnetization      -0.0749684

 Broyden mixing:
  rms(total) = 0.85806E-02    rms(broyden)= 0.85684E-02
  rms(prec ) = 0.10198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0248
  3.1362  2.5278  2.9431  2.1167  2.1167  1.2492  0.8349  1.3984  1.3984  1.4170
  0.4137  0.8450  0.8450  0.7940  0.7465  0.7465  0.1751  0.6603  0.4106  0.4106
  0.5596  0.5596  0.5017  0.5017  0.2727  0.2727  0.3592  0.4823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.18059865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.31453084
  PAW double counting   =     11550.61984668   -10993.65503241
  entropy T*S    EENTRO =         0.02500662
  eigenvalues    EBANDS =      -673.05495190
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71304976 eV

  energy without entropy =      -84.73805638  energy(sigma->0) =      -84.72138530


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




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



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2256323E-03  (-0.1241821E-03)
 number of electron     136.0000035 magnetization       0.0255800
 augmentation part       -7.9766202 magnetization      -0.0408586

 Broyden mixing:
  rms(total) = 0.81835E-02    rms(broyden)= 0.81458E-02
  rms(prec ) = 0.99024E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0481
  3.3521  2.7209  3.1029  2.2343  2.0205  1.2495  1.6482  0.8349  1.3839  1.3839
  0.4137  0.8723  0.8723  0.8121  0.8121  0.8143  0.6245  0.6245  0.4106  0.4106
  0.6162  0.5481  0.5481  0.5025  0.5025  0.1751  0.2727  0.2727  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.19575205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.31394223
  PAW double counting   =     11550.35464930   -10993.38936103
  entropy T*S    EENTRO =         0.02500366
  eigenvalues    EBANDS =      -673.04063251
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71282413 eV

  energy without entropy =      -84.73782778  energy(sigma->0) =      -84.72115868


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1903336E-04  (-0.5656564E-04)
 number of electron     136.0000035 magnetization       0.0301407
 augmentation part       -7.9774577 magnetization      -0.0171832

 Broyden mixing:
  rms(total) = 0.49291E-02    rms(broyden)= 0.49157E-02
  rms(prec ) = 0.60355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0509
  3.3605  2.6465  3.2329  2.2269  2.0231  1.2495  1.6339  0.8349  1.3720  1.3720
  0.4137  0.9734  0.9734  0.8652  0.8652  0.8682  0.7083  0.7083  0.5845  0.5845
  0.4106  0.4106  0.5890  0.5020  0.5020  0.5365  0.1751  0.2727  0.2727  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.23787315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.31220319
  PAW double counting   =     11549.48691237   -10992.52064899
  entropy T*S    EENTRO =         0.02500718
  eigenvalues    EBANDS =      -673.00121006
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71280509 eV

  energy without entropy =      -84.73781227  energy(sigma->0) =      -84.72114082


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




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



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3533140E-04  (-0.1263798E-04)
 number of electron     136.0000035 magnetization       0.0324652
 augmentation part       -7.9775000 magnetization      -0.0213344

 Broyden mixing:
  rms(total) = 0.45410E-02    rms(broyden)= 0.45315E-02
  rms(prec ) = 0.54626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  3.3808  2.6629  3.3596  2.2413  1.2495  1.8456  1.8456  0.8349  1.4550  1.4550
  0.4137  1.1579  1.1579  0.8800  0.8800  0.8180  0.7404  0.7404  0.1751  0.2727
  0.2727  0.4106  0.4106  0.6650  0.3592  0.5735  0.5735  0.5016  0.5016  0.5362
  0.5362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.26913149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.31110830
  PAW double counting   =     11548.75598212   -10991.78850807
  entropy T*S    EENTRO =         0.02493510
  eigenvalues    EBANDS =      -672.97222052
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71284042 eV

  energy without entropy =      -84.73777552  energy(sigma->0) =      -84.72115212


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1713018E-04  (-0.1155379E-04)
 number of electron     136.0000034 magnetization       0.0332570
 augmentation part       -7.9787076 magnetization      -0.0179952

 Broyden mixing:
  rms(total) = 0.24254E-02    rms(broyden)= 0.24115E-02
  rms(prec ) = 0.26349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0317
  3.3817  3.3532  2.6593  2.2545  1.2495  1.8453  1.8453  0.8349  1.4482  1.4482
  0.4137  1.1518  1.1518  0.8816  0.8816  0.8156  0.7422  0.7422  0.1751  0.2727
  0.2727  0.4106  0.4106  0.6674  0.5768  0.5768  0.5017  0.5017  0.5386  0.5386
  0.3592  0.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.29776566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.30988910
  PAW double counting   =     11548.79506272   -10991.82709070
  entropy T*S    EENTRO =         0.02493280
  eigenvalues    EBANDS =      -672.94531836
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71285755 eV

  energy without entropy =      -84.73779035  energy(sigma->0) =      -84.72116849


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------



 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9755960E-05  (-0.1337026E-05)
 number of electron     136.0000034 magnetization       0.0332570
 augmentation part       -7.9787076 magnetization      -0.0179952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1706.24057695
  -Hartree energ DENC   =     -1761.29878040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -281.30987670
  PAW double counting   =     11548.88810723   -10991.92002971
  entropy T*S    EENTRO =         0.02492433
  eigenvalues    EBANDS =      -672.94442281
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.71286731 eV

  energy without entropy =      -84.73779164  energy(sigma->0) =      -84.72117542


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -90.6260       2 -91.6592       3 -89.8914       4 -91.3035       5 -90.7586
       6 -90.4212       7 -90.5923       8 -89.6254       9 -89.9306      10 -89.5474
      11 -90.1939      12 -90.0962      13 -90.8481      14 -90.2316      15 -90.2990
      16 -90.7275      17 -89.1228      18 -89.8714      19 -90.5366      20 -90.5883
      21 -89.2543      22 -90.1343      23 -91.2948      24 -90.3529      25 -89.8465
      26 -90.0501      27 -90.1602      28 -90.7601      29 -91.2323      30 -89.8223
      31 -89.8816      32 -90.3089      33 -74.7786      34 -50.3505      35 -35.6486
 
 
 
 E-fermi :  -0.5723     XC(G=0):  -5.7549     alpha+bet : -4.7798


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7300      1.00000
      2     -15.6981      1.00000
      3     -12.5936      1.00000
      4     -12.1116      1.00000
      5     -11.6876      1.00000
      6     -10.5042      1.00000
      7      -9.9508      1.00000
      8      -9.9141      1.00000
      9      -9.6417      1.00000
     10      -9.5487      1.00000
     11      -9.0777      1.00000
     12      -9.0659      1.00000
     13      -8.5318      1.00000
     14      -7.9231      1.00000
     15      -7.8289      1.00000
     16      -7.3401      1.00000
     17      -7.2398      1.00000
     18      -7.0615      1.00000
     19      -7.0083      1.00000
     20      -6.9813      1.00000
     21      -6.7824      1.00000
     22      -6.5314      1.00000
     23      -6.4932      1.00000
     24      -6.3417      1.00000
     25      -6.1090      1.00000
     26      -5.8409      1.00000
     27      -5.3081      1.00000
     28      -5.1149      1.00000
     29      -5.0435      1.00000
     30      -4.8825      1.00000
     31      -4.5351      1.00000
     32      -4.1953      1.00000
     33      -4.1651      1.00000
     34      -3.9239      1.00000
     35      -3.7936      1.00000
     36      -3.6706      1.00000
     37      -3.4644      1.00000
     38      -3.3713      1.00000
     39      -3.3039      1.00000
     40      -3.0758      1.00000
     41      -2.9686      1.00000
     42      -2.8595      1.00000
     43      -2.5423      1.00000
     44      -2.4571      1.00000
     45      -2.4110      1.00000
     46      -2.3358      1.00000
     47      -2.2208      1.00000
     48      -2.1142      1.00000
     49      -2.0341      1.00000
     50      -1.9694      1.00000
     51      -1.8371      1.00000
     52      -1.7239      1.00000
     53      -1.6624      1.00000
     54      -1.5937      1.00000
     55      -1.5519      1.00000
     56      -1.4317      1.00000
     57      -1.3881      1.00000
     58      -1.2163      1.00003
     59      -1.1993      1.00004
     60      -1.1082      1.00050
     61      -1.0932      1.00072
     62      -0.9767      1.00744
     63      -0.9186      1.01720
     64      -0.8488      1.03240
     65      -0.7946      1.03316
     66      -0.7773      1.02753
     67      -0.6552      0.81951
     68      -0.6249      0.71430
     69      -0.5323      0.33425
     70      -0.5150      0.26807
     71      -0.4726      0.13066
     72      -0.3823     -0.01915
     73      -0.2963     -0.03247
     74      -0.2447     -0.02131
     75      -0.0896     -0.00169
     76      -0.0454     -0.00062
     77       0.0216     -0.00011
     78       0.0722     -0.00003
     79       0.1915     -0.00000
     80       0.2294     -0.00000
     81       0.3173     -0.00000
     82       0.4376     -0.00000
     83       0.4755     -0.00000
     84       0.5189     -0.00000
     85       0.7098     -0.00000
     86       0.7460     -0.00000
     87       0.9382     -0.00000
     88       1.0634     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7295      1.00000
      2     -15.6975      1.00000
      3     -12.5901      1.00000
      4     -12.0948      1.00000
      5     -11.6882      1.00000
      6     -10.4916      1.00000
      7      -9.9758      1.00000
      8      -9.9593      1.00000
      9      -9.6264      1.00000
     10      -9.5643      1.00000
     11      -9.1091      1.00000
     12      -9.0692      1.00000
     13      -8.5300      1.00000
     14      -7.9233      1.00000
     15      -7.8237      1.00000
     16      -7.3695      1.00000
     17      -7.2363      1.00000
     18      -7.1067      1.00000
     19      -7.0169      1.00000
     20      -6.9732      1.00000
     21      -6.6726      1.00000
     22      -6.5603      1.00000
     23      -6.4397      1.00000
     24      -6.3890      1.00000
     25      -6.0678      1.00000
     26      -5.8942      1.00000
     27      -5.3133      1.00000
     28      -5.1662      1.00000
     29      -5.0519      1.00000
     30      -4.5859      1.00000
     31      -4.4641      1.00000
     32      -4.2635      1.00000
     33      -4.2344      1.00000
     34      -3.8968      1.00000
     35      -3.8130      1.00000
     36      -3.6776      1.00000
     37      -3.4456      1.00000
     38      -3.2868      1.00000
     39      -3.2318      1.00000
     40      -3.1038      1.00000
     41      -3.0375      1.00000
     42      -2.7254      1.00000
     43      -2.5667      1.00000
     44      -2.5095      1.00000
     45      -2.3490      1.00000
     46      -2.2758      1.00000
     47      -2.2329      1.00000
     48      -2.1869      1.00000
     49      -2.0551      1.00000
     50      -2.0349      1.00000
     51      -1.8428      1.00000
     52      -1.7624      1.00000
     53      -1.6425      1.00000
     54      -1.5577      1.00000
     55      -1.4548      1.00000
     56      -1.4195      1.00000
     57      -1.3237      1.00000
     58      -1.2571      1.00001
     59      -1.1867      1.00006
     60      -1.1254      1.00033
     61      -1.0518      1.00181
     62      -0.9960      1.00535
     63      -0.9280      1.01527
     64      -0.8568      1.03092
     65      -0.8293      1.03495
     66      -0.7611      1.01827
     67      -0.7018      0.94021
     68      -0.6110      0.66036
     69      -0.4928      0.19122
     70      -0.4721      0.12942
     71      -0.4042      0.00026
     72      -0.3770     -0.02254
     73      -0.2761     -0.02848
     74      -0.2696     -0.02703
     75      -0.1167     -0.00294
     76      -0.0127     -0.00028
     77       0.1146     -0.00001
     78       0.1243     -0.00000
     79       0.1669     -0.00000
     80       0.2153     -0.00000
     81       0.2867     -0.00000
     82       0.3571     -0.00000
     83       0.4111     -0.00000
     84       0.4608     -0.00000
     85       0.6578     -0.00000
     86       0.7523     -0.00000
     87       0.8214     -0.00000
     88       0.8752     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.7298      1.00000
      2     -15.6981      1.00000
      3     -12.5936      1.00000
      4     -12.1076      1.00000
      5     -11.6957      1.00000
      6     -10.4961      1.00000
      7      -9.9484      1.00000
      8      -9.9124      1.00000
      9      -9.6396      1.00000
     10      -9.5505      1.00000
     11      -9.1074      1.00000
     12      -9.0550      1.00000
     13      -8.5308      1.00000
     14      -7.9476      1.00000
     15      -7.7872      1.00000
     16      -7.3642      1.00000
     17      -7.2235      1.00000
     18      -7.0630      1.00000
     19      -6.9878      1.00000
     20      -6.9021      1.00000
     21      -6.7700      1.00000
     22      -6.6938      1.00000
     23      -6.4692      1.00000
     24      -6.2735      1.00000
     25      -6.1291      1.00000
     26      -5.9149      1.00000
     27      -5.2752      1.00000
     28      -5.1131      1.00000
     29      -4.9803      1.00000
     30      -4.9170      1.00000
     31      -4.5773      1.00000
     32      -4.2094      1.00000
     33      -4.1484      1.00000
     34      -3.9813      1.00000
     35      -3.7544      1.00000
     36      -3.5014      1.00000
     37      -3.4548      1.00000
     38      -3.3659      1.00000
     39      -3.3089      1.00000
     40      -3.1278      1.00000
     41      -2.9344      1.00000
     42      -2.8453      1.00000
     43      -2.6163      1.00000
     44      -2.5074      1.00000
     45      -2.4113      1.00000
     46      -2.2920      1.00000
     47      -2.2493      1.00000
     48      -2.2195      1.00000
     49      -2.1611      1.00000
     50      -1.9320      1.00000
     51      -1.8588      1.00000
     52      -1.7369      1.00000
     53      -1.6677      1.00000
     54      -1.5684      1.00000
     55      -1.5129      1.00000
     56      -1.4465      1.00000
     57      -1.3441      1.00000
     58      -1.2815      1.00000
     59      -1.1648      1.00012
     60      -1.1133      1.00044
     61      -1.0382      1.00240
     62      -0.9573      1.01012
     63      -0.8884      1.02397
     64      -0.8540      1.03146
     65      -0.8273      1.03509
     66      -0.8069      1.03501
     67      -0.7504      1.00969
     68      -0.6265      0.72004
     69      -0.5059      0.23545
     70      -0.4317      0.03910
     71      -0.3848     -0.01736
     72      -0.3435     -0.03434
     73      -0.3074     -0.03412
     74      -0.1860     -0.00990
     75      -0.1637     -0.00694
     76       0.0678     -0.00003
     77       0.1376     -0.00000
     78       0.1497     -0.00000
     79       0.1735     -0.00000
     80       0.2676     -0.00000
     81       0.3200     -0.00000
     82       0.3843     -0.00000
     83       0.5195     -0.00000
     84       0.5528     -0.00000
     85       0.7255     -0.00000
     86       0.7553     -0.00000
     87       0.8141     -0.00000
     88       0.9746     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.7296      1.00000
      2     -15.6975      1.00000
      3     -12.5901      1.00000
      4     -12.0913      1.00000
      5     -11.6950      1.00000
      6     -10.4850      1.00000
      7      -9.9751      1.00000
      8      -9.9559      1.00000
      9      -9.6344      1.00000
     10      -9.5643      1.00000
     11      -9.0927      1.00000
     12      -9.0728      1.00000
     13      -8.5618      1.00000
     14      -7.9747      1.00000
     15      -7.7728      1.00000
     16      -7.3476      1.00000
     17      -7.2455      1.00000
     18      -7.0892      1.00000
     19      -6.9220      1.00000
     20      -6.8736      1.00000
     21      -6.7745      1.00000
     22      -6.7180      1.00000
     23      -6.4511      1.00000
     24      -6.2239      1.00000
     25      -6.1294      1.00000
     26      -5.9699      1.00000
     27      -5.3473      1.00000
     28      -5.1247      1.00000
     29      -4.9847      1.00000
     30      -4.5828      1.00000
     31      -4.5268      1.00000
     32      -4.2626      1.00000
     33      -4.2039      1.00000
     34      -3.8920      1.00000
     35      -3.8410      1.00000
     36      -3.6751      1.00000
     37      -3.5542      1.00000
     38      -3.2361      1.00000
     39      -3.1657      1.00000
     40      -3.1294      1.00000
     41      -2.9446      1.00000
     42      -2.7764      1.00000
     43      -2.7304      1.00000
     44      -2.4538      1.00000
     45      -2.3666      1.00000
     46      -2.2923      1.00000
     47      -2.2420      1.00000
     48      -2.1261      1.00000
     49      -2.0320      1.00000
     50      -1.9952      1.00000
     51      -1.8168      1.00000
     52      -1.7528      1.00000
     53      -1.6891      1.00000
     54      -1.6031      1.00000
     55      -1.5339      1.00000
     56      -1.4482      1.00000
     57      -1.2610      1.00001
     58      -1.2147      1.00003
     59      -1.1530      1.00016
     60      -1.0855      1.00086
     61      -1.0187      1.00352
     62      -0.9175      1.01743
     63      -0.8896      1.02369
     64      -0.8144      1.03543
     65      -0.7607      1.01797
     66      -0.6958      0.92773
     67      -0.6442      0.78363
     68      -0.5635      0.46256
     69      -0.5412      0.37027
     70      -0.5001      0.21544
     71      -0.4137      0.01176
     72      -0.3968     -0.00734
     73      -0.3058     -0.03392
     74      -0.2019     -0.01252
     75      -0.1752     -0.00837
     76      -0.0946     -0.00188
     77      -0.0534     -0.00075
     78       0.0550     -0.00004
     79       0.1965     -0.00000
     80       0.2775     -0.00000
     81       0.3272     -0.00000
     82       0.3707     -0.00000
     83       0.4261     -0.00000
     84       0.5494     -0.00000
     85       0.6216     -0.00000
     86       0.6761     -0.00000
     87       0.7729     -0.00000
     88       0.8474     -0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7237      1.00000
      2     -15.6983      1.00000
      3     -12.5936      1.00000
      4     -12.1099      1.00000
      5     -11.6853      1.00000
      6     -10.5040      1.00000
      7      -9.9512      1.00000
      8      -9.9155      1.00000
      9      -9.6422      1.00000
     10      -9.5467      1.00000
     11      -9.0833      1.00000
     12      -9.0659      1.00000
     13      -8.5325      1.00000
     14      -7.9039      1.00000
     15      -7.8202      1.00000
     16      -7.3441      1.00000
     17      -7.2490      1.00000
     18      -7.0650      1.00000
     19      -7.0043      1.00000
     20      -6.9765      1.00000
     21      -6.7790      1.00000
     22      -6.5283      1.00000
     23      -6.4893      1.00000
     24      -6.3423      1.00000
     25      -6.1055      1.00000
     26      -5.8394      1.00000
     27      -5.3082      1.00000
     28      -5.1150      1.00000
     29      -5.0417      1.00000
     30      -4.8829      1.00000
     31      -4.5323      1.00000
     32      -4.1959      1.00000
     33      -4.1637      1.00000
     34      -3.9262      1.00000
     35      -3.7939      1.00000
     36      -3.6688      1.00000
     37      -3.4646      1.00000
     38      -3.3671      1.00000
     39      -3.3045      1.00000
     40      -3.0724      1.00000
     41      -2.9687      1.00000
     42      -2.8573      1.00000
     43      -2.5425      1.00000
     44      -2.4574      1.00000
     45      -2.4114      1.00000
     46      -2.3358      1.00000
     47      -2.2210      1.00000
     48      -2.1117      1.00000
     49      -2.0338      1.00000
     50      -1.9683      1.00000
     51      -1.8360      1.00000
     52      -1.7235      1.00000
     53      -1.6617      1.00000
     54      -1.5914      1.00000
     55      -1.5496      1.00000
     56      -1.4268      1.00000
     57      -1.3823      1.00000
     58      -1.2156      1.00003
     59      -1.1998      1.00004
     60      -1.1062      1.00052
     61      -1.0934      1.00071
     62      -0.9763      1.00749
     63      -0.9204      1.01682
     64      -0.8481      1.03252
     65      -0.7929      1.03278
     66      -0.7732      1.02559
     67      -0.6445      0.78442
     68      -0.6261      0.71858
     69      -0.5293      0.32251
     70      -0.4980      0.20823
     71      -0.4731      0.13215
     72      -0.3825     -0.01900
     73      -0.2929     -0.03188
     74      -0.2430     -0.02093
     75      -0.0869     -0.00159
     76      -0.0389     -0.00053
     77       0.0263     -0.00010
     78       0.0672     -0.00003
     79       0.1957     -0.00000
     80       0.2280     -0.00000
     81       0.3199     -0.00000
     82       0.4413     -0.00000
     83       0.4776     -0.00000
     84       0.5222     -0.00000
     85       0.7105     -0.00000
     86       0.7429     -0.00000
     87       0.9411     -0.00000
     88       1.0632     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7233      1.00000
      2     -15.6977      1.00000
      3     -12.5900      1.00000
      4     -12.0931      1.00000
      5     -11.6859      1.00000
      6     -10.4914      1.00000
      7      -9.9770      1.00000
      8      -9.9597      1.00000
      9      -9.6269      1.00000
     10      -9.5626      1.00000
     11      -9.1099      1.00000
     12      -9.0742      1.00000
     13      -8.5305      1.00000
     14      -7.9036      1.00000
     15      -7.8157      1.00000
     16      -7.3740      1.00000
     17      -7.2441      1.00000
     18      -7.1032      1.00000
     19      -7.0176      1.00000
     20      -6.9710      1.00000
     21      -6.6707      1.00000
     22      -6.5551      1.00000
     23      -6.4343      1.00000
     24      -6.3903      1.00000
     25      -6.0659      1.00000
     26      -5.8927      1.00000
     27      -5.3137      1.00000
     28      -5.1661      1.00000
     29      -5.0501      1.00000
     30      -4.5861      1.00000
     31      -4.4609      1.00000
     32      -4.2627      1.00000
     33      -4.2348      1.00000
     34      -3.8994      1.00000
     35      -3.8135      1.00000
     36      -3.6769      1.00000
     37      -3.4426      1.00000
     38      -3.2871      1.00000
     39      -3.2296      1.00000
     40      -3.1025      1.00000
     41      -3.0352      1.00000
     42      -2.7236      1.00000
     43      -2.5671      1.00000
     44      -2.5089      1.00000
     45      -2.3483      1.00000
     46      -2.2760      1.00000
     47      -2.2322      1.00000
     48      -2.1864      1.00000
     49      -2.0529      1.00000
     50      -2.0353      1.00000
     51      -1.8424      1.00000
     52      -1.7621      1.00000
     53      -1.6418      1.00000
     54      -1.5527      1.00000
     55      -1.4515      1.00000
     56      -1.4199      1.00000
     57      -1.3198      1.00000
     58      -1.2544      1.00001
     59      -1.1862      1.00006
     60      -1.1266      1.00032
     61      -1.0530      1.00176
     62      -0.9941      1.00553
     63      -0.9242      1.01605
     64      -0.8557      1.03113
     65      -0.8296      1.03492
     66      -0.7595      1.01712
     67      -0.7053      0.94694
     68      -0.6093      0.65337
     69      -0.4956      0.20043
     70      -0.4644      0.10905
     71      -0.4019     -0.00225
     72      -0.3538     -0.03226
     73      -0.2712     -0.02740
     74      -0.2598     -0.02479
     75      -0.1169     -0.00295
     76      -0.0129     -0.00028
     77       0.1229     -0.00001
     78       0.1249     -0.00000
     79       0.1638     -0.00000
     80       0.2167     -0.00000
     81       0.2895     -0.00000
     82       0.3635     -0.00000
     83       0.4125     -0.00000
     84       0.4635     -0.00000
     85       0.6555     -0.00000
     86       0.7505     -0.00000
     87       0.8227     -0.00000
     88       0.8756     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.7236      1.00000
      2     -15.6983      1.00000
      3     -12.5936      1.00000
      4     -12.1059      1.00000
      5     -11.6934      1.00000
      6     -10.4960      1.00000
      7      -9.9488      1.00000
      8      -9.9138      1.00000
      9      -9.6401      1.00000
     10      -9.5485      1.00000
     11      -9.1097      1.00000
     12      -9.0583      1.00000
     13      -8.5315      1.00000
     14      -7.9279      1.00000
     15      -7.7783      1.00000
     16      -7.3706      1.00000
     17      -7.2300      1.00000
     18      -7.0659      1.00000
     19      -6.9849      1.00000
     20      -6.9014      1.00000
     21      -6.7660      1.00000
     22      -6.6882      1.00000
     23      -6.4649      1.00000
     24      -6.2713      1.00000
     25      -6.1281      1.00000
     26      -5.9138      1.00000
     27      -5.2755      1.00000
     28      -5.1132      1.00000
     29      -4.9792      1.00000
     30      -4.9169      1.00000
     31      -4.5745      1.00000
     32      -4.2101      1.00000
     33      -4.1470      1.00000
     34      -3.9834      1.00000
     35      -3.7551      1.00000
     36      -3.4983      1.00000
     37      -3.4508      1.00000
     38      -3.3658      1.00000
     39      -3.3095      1.00000
     40      -3.1251      1.00000
     41      -2.9348      1.00000
     42      -2.8431      1.00000
     43      -2.6161      1.00000
     44      -2.5075      1.00000
     45      -2.4113      1.00000
     46      -2.2919      1.00000
     47      -2.2481      1.00000
     48      -2.2177      1.00000
     49      -2.1600      1.00000
     50      -1.9321      1.00000
     51      -1.8571      1.00000
     52      -1.7377      1.00000
     53      -1.6666      1.00000
     54      -1.5609      1.00000
     55      -1.5100      1.00000
     56      -1.4433      1.00000
     57      -1.3424      1.00000
     58      -1.2803      1.00000
     59      -1.1620      1.00012
     60      -1.1105      1.00047
     61      -1.0389      1.00236
     62      -0.9581      1.00998
     63      -0.8864      1.02443
     64      -0.8595      1.03039
     65      -0.8259      1.03519
     66      -0.8100      1.03525
     67      -0.7511      1.01033
     68      -0.6248      0.71395
     69      -0.5019      0.22152
     70      -0.4232      0.02523
     71      -0.3830     -0.01868
     72      -0.3268     -0.03546
     73      -0.3031     -0.03354
     74      -0.1727     -0.00804
     75      -0.1611     -0.00665
     76       0.0669     -0.00003
     77       0.1415     -0.00000
     78       0.1538     -0.00000
     79       0.1752     -0.00000
     80       0.2669     -0.00000
     81       0.3217     -0.00000
     82       0.3818     -0.00000
     83       0.5206     -0.00000
     84       0.5589     -0.00000
     85       0.7234     -0.00000
     86       0.7537     -0.00000
     87       0.8171     -0.00000
     88       0.9746     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.7234      1.00000
      2     -15.6977      1.00000
      3     -12.5901      1.00000
      4     -12.0897      1.00000
      5     -11.6927      1.00000
      6     -10.4849      1.00000
      7      -9.9762      1.00000
      8      -9.9563      1.00000
      9      -9.6350      1.00000
     10      -9.5625      1.00000
     11      -9.0937      1.00000
     12      -9.0775      1.00000
     13      -8.5625      1.00000
     14      -7.9554      1.00000
     15      -7.7641      1.00000
     16      -7.3547      1.00000
     17      -7.2528      1.00000
     18      -7.0873      1.00000
     19      -6.9172      1.00000
     20      -6.8748      1.00000
     21      -6.7714      1.00000
     22      -6.7139      1.00000
     23      -6.4445      1.00000
     24      -6.2233      1.00000
     25      -6.1295      1.00000
     26      -5.9682      1.00000
     27      -5.3475      1.00000
     28      -5.1249      1.00000
     29      -4.9833      1.00000
     30      -4.5829      1.00000
     31      -4.5236      1.00000
     32      -4.2632      1.00000
     33      -4.2027      1.00000
     34      -3.8946      1.00000
     35      -3.8414      1.00000
     36      -3.6744      1.00000
     37      -3.5511      1.00000
     38      -3.2362      1.00000
     39      -3.1643      1.00000
     40      -3.1292      1.00000
     41      -2.9420      1.00000
     42      -2.7740      1.00000
     43      -2.7304      1.00000
     44      -2.4530      1.00000
     45      -2.3662      1.00000
     46      -2.2919      1.00000
     47      -2.2401      1.00000
     48      -2.1262      1.00000
     49      -2.0303      1.00000
     50      -1.9954      1.00000
     51      -1.8173      1.00000
     52      -1.7516      1.00000
     53      -1.6863      1.00000
     54      -1.6036      1.00000
     55      -1.5303      1.00000
     56      -1.4467      1.00000
     57      -1.2514      1.00001
     58      -1.2164      1.00003
     59      -1.1515      1.00017
     60      -1.0856      1.00086
     61      -1.0191      1.00350
     62      -0.9187      1.01718
     63      -0.8902      1.02355
     64      -0.8155      1.03545
     65      -0.7605      1.01783
     66      -0.6992      0.93483
     67      -0.6460      0.78954
     68      -0.5620      0.45635
     69      -0.5404      0.36695
     70      -0.4938      0.19458
     71      -0.3937     -0.01017
     72      -0.3791     -0.02122
     73      -0.3061     -0.03395
     74      -0.1903     -0.01057
     75      -0.1708     -0.00780
     76      -0.0855     -0.00155
     77      -0.0594     -0.00086
     78       0.0540     -0.00004
     79       0.1969     -0.00000
     80       0.2780     -0.00000
     81       0.3291     -0.00000
     82       0.3750     -0.00000
     83       0.4250     -0.00000
     84       0.5541     -0.00000
     85       0.6196     -0.00000
     86       0.6786     -0.00000
     87       0.7731     -0.00000
     88       0.8461     -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
 19.217  26.816   0.001   0.001  -0.003   0.001   0.003  -0.007
 26.816  37.425   0.001   0.002  -0.005   0.002   0.004  -0.009
  0.001   0.001   4.281   0.000   0.000   7.984   0.000   0.000
  0.001   0.002   0.000   4.279  -0.001   0.000   7.981  -0.001
 -0.003  -0.005   0.000  -0.001   4.279   0.000  -0.001   7.980
  0.001   0.002   7.984   0.000   0.000  14.902   0.000   0.000
  0.003   0.004   0.000   7.981  -0.001   0.000  14.895  -0.002
 -0.007  -0.009   0.000  -0.001   7.980   0.000  -0.002  14.893
 pseudopotential strength for first ion, spin component:           2
 19.216  26.816   0.001   0.001  -0.003   0.001   0.003  -0.007
 26.816  37.425   0.001   0.002  -0.005   0.002   0.004  -0.009
  0.001   0.001   4.281   0.000   0.000   7.984   0.000   0.000
  0.001   0.002   0.000   4.279  -0.001   0.000   7.981  -0.001
 -0.003  -0.005   0.000  -0.001   4.278   0.000  -0.001   7.980
  0.001   0.002   7.984   0.000   0.000  14.901   0.000   0.000
  0.003   0.004   0.000   7.981  -0.001   0.000  14.895  -0.002
 -0.007  -0.009   0.000  -0.001   7.980   0.000  -0.002  14.893
 total augmentation occupancy for first ion, spin component:           1
  2.183  -0.292   0.091   0.240  -0.304  -0.017  -0.063   0.061
 -0.292   0.300  -0.131  -0.251   0.342   0.020   0.049  -0.052
  0.091  -0.131   0.864   0.012  -0.006  -0.102  -0.017  -0.002
  0.240  -0.251   0.012   1.196   0.018  -0.017  -0.173   0.003
 -0.304   0.342  -0.006   0.018   1.164  -0.002   0.003  -0.148
 -0.017   0.020  -0.102  -0.017  -0.002   0.014   0.005   0.001
 -0.063   0.049  -0.017  -0.173   0.003   0.005   0.030  -0.002
  0.061  -0.052  -0.002   0.003  -0.148   0.001  -0.002   0.023
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000
 -0.001   0.000   0.000   0.001   0.002  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.001   0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000
 -0.001   0.002   0.001   0.001   0.005  -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 ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    24.76345    24.76345    24.76345
  Ewald    -312.26125  -805.12097  -588.86990   138.71307    41.64423  -238.05249
  Hartree   735.50883   403.74013   622.27120    83.16680    10.71901  -135.60905
  E(xc)    -424.42888  -422.60036  -421.98022     0.20949     0.64055    -1.22616
  Local   -2051.62294 -1266.32321 -1707.84135  -219.97149   -67.21592   378.50132
  n-local  1352.05898  1317.53297  1303.85872     1.30332    -8.18666     8.43828
  augment  -210.33561  -210.80922  -209.02509    -0.14807    -0.09457    -0.13716
  Kinetic   994.35194  1009.55273  1009.30509    -4.23287    -4.31589    19.92516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      108.0345250     50.7355205     32.4818935     -0.9597462    -26.8092435     31.8398875
  in kB      105.9978791     49.7790643     31.8695512     -0.9416533    -26.3038408     31.2396481
  external PRESSURE =      62.5488315 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1632.96
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 19.663100000  0.000000000     0.000000000  0.050856681  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 19.663100000 10.837260000     0.130495491  0.050856681  0.092274246


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.228E+02 0.258E+02 0.104E+02   0.254E+02 -.268E+02 -.117E+02   -.409E+01 0.200E+01 0.237E+01   0.903E-03 -.478E-02 0.314E-02
   0.202E+02 0.396E+02 0.460E+01   -.226E+02 -.420E+02 -.503E+01   0.364E+01 0.319E+01 0.925E+00   -.584E-02 -.334E-02 -.165E-02
   0.330E+02 -.247E+02 -.576E+02   -.246E+02 0.264E+02 0.551E+02   -.189E+02 -.302E+01 0.543E+01   -.115E-02 -.663E-03 0.452E-02
   0.575E+02 -.735E+02 0.196E+02   -.568E+02 0.723E+02 -.191E+02   -.676E+01 0.330E+02 -.343E+02   -.562E-03 0.230E-02 0.381E-02
   -.238E+02 0.275E+02 0.246E+02   0.258E+02 -.285E+02 -.262E+02   -.361E+01 0.928E+00 0.300E+01   -.172E-03 0.913E-03 0.343E-03
   0.324E+02 -.427E+02 -.262E+02   -.338E+02 0.424E+02 0.249E+02   0.119E+01 -.496E+00 0.175E+01   -.489E-03 0.155E-02 -.104E-02
   0.275E+02 0.449E+02 -.103E+03   -.254E+02 -.474E+02 0.104E+03   0.382E+01 -.303E+02 0.332E+02   -.753E-03 0.457E-02 0.318E-02
   0.992E+02 -.380E+02 0.473E+02   -.962E+02 0.370E+02 -.451E+02   -.288E+02 0.783E+01 -.127E+02   0.255E-02 0.629E-02 -.223E-02
   -.845E+02 0.128E+02 -.219E+02   0.757E+02 -.133E+02 0.178E+02   0.350E+02 -.459E+01 0.156E+02   0.297E-03 0.583E-02 -.210E-02
   -.143E+02 -.770E+02 -.156E+02   0.148E+02 0.770E+02 0.135E+02   -.107E+01 0.128E+01 0.472E+01   0.696E-03 0.250E-02 -.151E-02
   -.577E+01 -.557E+02 0.602E+02   0.699E+01 0.539E+02 -.618E+02   -.980E+00 0.392E+01 0.128E+01   0.881E-04 0.780E-03 0.316E-03
   -.250E+02 0.766E+02 0.386E+01   0.226E+02 -.681E+02 -.683E+01   0.378E+01 -.251E+02 0.367E+01   0.274E-02 0.403E-02 -.703E-02
   0.141E+02 -.195E+02 0.465E+01   -.177E+02 0.199E+02 -.468E+01   0.414E+01 -.563E+00 0.596E+00   -.422E-03 -.239E-02 -.193E-03
   0.374E+02 -.273E+02 -.581E+02   -.371E+02 0.260E+02 0.553E+02   -.257E+01 0.332E+01 0.706E+01   -.180E-02 0.458E-02 -.488E-05
   0.128E+01 0.434E+02 0.474E+01   0.330E+01 -.470E+02 -.265E+01   -.342E+01 0.395E+01 -.313E+01   0.342E-03 0.286E-02 0.623E-03
   -.547E+02 0.113E+02 0.328E+02   0.590E+02 -.117E+02 -.330E+02   -.620E+01 0.446E+00 0.224E+00   0.241E-02 -.452E-02 -.231E-02
   0.553E+02 -.508E+01 -.371E+02   -.502E+02 0.670E+01 0.346E+02   -.133E+02 -.384E+01 0.640E+01   -.780E-04 0.119E-02 0.102E-02
   -.191E+02 -.370E+02 0.529E+02   0.192E+02 0.425E+02 -.489E+02   -.287E+00 -.879E+01 -.646E+01   0.739E-03 0.202E-02 -.728E-03
   0.820E+02 0.609E+02 0.183E+02   -.779E+02 -.615E+02 -.172E+02   -.264E+02 -.177E+02 -.139E+02   0.711E-03 0.341E-03 0.492E-03
   0.334E+02 0.571E+02 0.317E+02   -.363E+02 -.579E+02 -.300E+02   0.401E+01 0.108E+01 -.226E+01   -.657E-03 -.454E-02 -.663E-02
   -.598E+02 -.307E+02 0.909E+01   0.519E+02 0.284E+02 -.516E+01   0.166E+02 0.445E+01 -.828E+01   0.864E-03 0.231E-02 -.185E-03
   -.139E+02 -.605E+02 -.404E+02   0.110E+02 0.588E+02 0.419E+02   0.387E+01 0.447E+01 -.124E+01   0.153E-03 0.168E-02 -.719E-03
   -.442E+01 0.226E+02 -.298E+02   0.554E+01 -.246E+02 0.322E+02   -.101E+01 0.252E+01 -.332E+01   0.205E-03 0.553E-02 0.749E-03
   -.391E+02 0.484E+02 -.273E+02   0.389E+02 -.489E+02 0.276E+02   0.524E+00 0.704E+00 -.684E+00   -.521E-03 0.364E-02 -.441E-03
   -.673E+01 -.113E+03 0.600E+02   0.568E+01 0.109E+03 -.559E+02   0.212E+01 0.179E+02 -.101E+02   0.301E-03 0.127E-02 -.167E-02
   -.179E+02 0.257E+02 -.558E+01   0.190E+02 -.239E+02 0.223E+01   -.108E+01 -.393E+01 0.446E+01   0.935E-04 -.197E-03 -.230E-03
   0.175E+02 0.729E+02 0.141E+02   -.181E+02 -.748E+02 -.149E+02   0.441E+00 0.121E+01 -.120E+00   -.829E-03 0.264E-02 0.112E-02
   -.118E+03 -.263E+01 -.579E+02   0.113E+03 0.138E+01 0.571E+02   0.541E+02 0.432E+01 0.117E+02   0.171E-02 0.418E-06 0.491E-03
   0.248E+02 0.287E+01 -.112E+02   -.269E+02 -.222E+01 0.116E+02   0.345E+01 -.123E+01 -.361E+00   -.293E-02 -.300E-02 0.497E-02
   0.494E+02 -.640E+01 0.511E+02   -.461E+02 0.785E+01 -.497E+02   -.132E+02 -.297E+01 -.536E+01   -.758E-03 0.135E-02 -.367E-02
   -.716E+02 -.210E+02 0.846E+01   0.677E+02 0.208E+02 -.738E+01   0.136E+02 0.163E+01 -.481E+01   0.105E-02 -.273E-02 0.548E-02
   -.541E+02 -.452E+01 0.461E+02   0.460E+02 0.243E+01 -.500E+02   0.185E+02 0.310E+01 0.886E+01   -.131E-02 -.961E-03 0.721E-04
   -.891E+01 0.923E+02 -.613E+01   0.108E+02 -.966E+02 0.756E+01   -.274E+01 0.614E+01 -.218E+01   0.726E-03 -.772E-02 -.407E-02
   0.206E+02 -.244E+02 -.108E+02   -.536E+02 0.434E+02 0.141E+02   0.510E+01 -.595E+01 -.236E+01   -.548E-04 0.413E-03 0.108E-03
   -.105E+01 0.436E+00 0.459E+01   0.975E+00 -.587E+00 -.443E+01   0.243E-01 -.543E-01 0.871E-02   0.946E-03 -.104E-02 -.138E-02
 -----------------------------------------------------------------------------------------------
   -.396E+02 0.108E+01 0.471E+00   -.162E-13 0.244E-13 -.302E-13   0.396E+02 -.114E+01 -.439E+00   -.794E-03 0.227E-01 -.737E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.02216      7.13784      8.35212        -1.493763      0.924260      0.988996
      4.62231      6.93041      3.58248         1.294957      0.821799      0.489155
      6.44580      3.43097      7.55503       -10.457387     -1.321575      2.934717
      4.10896      1.98363      7.70538        -6.054601     31.843836    -33.872373
      0.52537      0.54426      6.35588        -1.618086     -0.075495      1.329581
      0.90653     13.24774      7.71135        -0.196006     -0.779377      0.467385
      4.34010      0.96920      8.74188         5.924387    -32.731255     34.580331
      1.54687      0.41748      2.41478       -25.864714      6.823093    -10.589580
      2.98805      0.02176      2.99380        26.286985     -5.105552     11.464789
      4.38171     15.31750      5.62080        -0.614515      1.275261      2.572120
      4.73783     11.80403      2.20401         0.244755      2.102206     -0.326083
      0.64797      8.53265      1.98114         1.353165    -16.568488      0.696897
      0.44133     10.37134      8.89091         0.591915     -0.249497      0.567080
      7.40302      9.74714      3.40890        -2.357832      2.058951      4.291099
      6.07009     19.49021      7.85698         1.163855      0.337869     -1.040973
      2.51311      8.82277     10.83576        -1.944538      0.004685      0.036925
      4.52566     14.43499     10.26564        -8.094126     -2.219947      3.953356
      4.40775     13.85847      4.18926        -0.264048     -3.297553     -2.541916
      1.86959     10.48127      5.05512       -22.341204    -18.303586    -12.778078
      7.48532      7.35121      0.04995         1.121927      0.309460     -0.617011
      6.12512     14.88268      9.49160         8.642981      2.099718     -4.360226
      3.03989     13.21256      6.69093         1.006402      2.847233      0.298509
      4.50811     18.81118     10.64874         0.119297      0.490713     -0.942489
      0.14878     18.26401      8.46717         0.263950      0.232113     -0.445482
      0.62207     10.27675      1.52670         1.068007     13.176239     -6.046741
      4.50130     10.35673      3.82599        -0.034069     -2.130402      1.112098
      2.26971     17.79305      2.19882        -0.097550     -0.714238     -0.846101
      3.15502     11.24217      5.66470        49.602160      3.070126     10.873297
      5.87924      6.97411      7.26222         1.331936     -0.581904      0.070543
      3.76274      1.93423      4.75536        -9.818703     -1.512037     -3.957391
      0.48041      3.72173      6.90787         9.636356      1.469384     -3.732280
      5.46215      2.14135      5.42294        10.418373      1.005821      4.974425
      0.09743      6.23697      3.39944        -0.850492      1.869526     -0.744920
      2.23120     11.48714      5.62235       -27.918419     13.033850      0.973822
      2.67626      3.66686      1.38256        -0.051355     -0.205240      0.166519
 -----------------------------------------------------------------------------------
    total drift:                               -0.010659     -0.040831      0.024548


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -84.7128673100 eV

  energy  without entropy=      -84.7377916414  energy(sigma->0) =      -84.72117542
 


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




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



volume of typ            1:    11.2 %

volume of typ            2:     0.1 %

volume of typ            3:     0.0 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.892   0.540   0.012   1.444
    2        0.952   0.435   0.003   1.389
    3        0.850   0.875   0.064   1.789
    4        0.909   1.106   0.149   2.164
    5        0.894   0.545   0.016   1.455
    6        0.872   0.607   0.018   1.498
    7        0.884   1.257   0.138   2.279
    8        0.892   1.037   0.115   2.044
    9        0.871   1.104   0.138   2.113
   10        0.869   0.727   0.043   1.639
   11        0.875   0.656   0.032   1.563
   12        0.789   1.011   0.140   1.940
   13        0.909   0.512   0.006   1.427
   14        0.844   0.779   0.080   1.703
   15        0.792   0.786   0.055   1.632
   16        0.908   0.534   0.017   1.459
   17        0.881   0.818   0.053   1.752
   18        0.836   0.760   0.036   1.632
   19        0.877   1.108   0.201   2.186
   20        0.885   0.592   0.021   1.497
   21        0.871   0.825   0.050   1.745
   22        0.793   0.781   0.047   1.621
   23        0.928   0.502   0.012   1.441
   24        0.886   0.626   0.029   1.541
   25        0.836   0.959   0.106   1.901
   26        0.825   0.741   0.046   1.613
   27        0.881   0.668   0.045   1.594
   28        0.871   1.382   0.316   2.569
   29        0.923   0.493   0.004   1.420
   30        0.866   0.846   0.064   1.776
   31        0.891   0.800   0.060   1.750
   32        0.849   0.844   0.074   1.767
   33        1.316   2.551   0.000   3.867
   34        0.285   0.006   0.000   0.291
   35        0.103   0.000   0.000   0.103
--------------------------------------------------
tot          29.60   27.81    2.19   59.60
 
magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.001   0.000   0.001
    2        0.000  -0.007  -0.000  -0.007
    3       -0.000  -0.002  -0.000  -0.002
    4        0.000   0.003  -0.000   0.003
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.001   0.000  -0.000
    8        0.000   0.002   0.000   0.002
    9        0.000   0.001   0.000   0.001
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.001  -0.000  -0.001
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.001  -0.000  -0.001
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.001
   16       -0.000  -0.001   0.000  -0.001
   17        0.000  -0.002  -0.000  -0.002
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.002  -0.000  -0.002
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.012   0.000   0.012
   24        0.000   0.001   0.000   0.001
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.003   0.000   0.003
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.009   0.000   0.008
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.002  -0.000  -0.001
   32        0.000   0.000   0.000   0.001
   33        0.000   0.003  -0.000   0.003
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot           0.00    0.02    0.00    0.02
 

 total amount of memory used by VASP MPI-rank0   186667. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3162. kBytes
   fftplans  :      15017. kBytes
   grid      :      53760. kBytes
   one-center:        215. kBytes
   wavefun   :      84513. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      294.187
                            User time (sec):      238.124
                          System time (sec):       56.063
                         Elapsed time (sec):      307.179
  
                   Maximum memory used (kb):      566536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       288064
                          Major page faults:            0
                 Voluntary context switches:        43889