dft_tools/python/vasp/examples/simple/OUTCAR

 vasp.5.4.2 12Aug15 (build Oct 15 2015 11:28:04) complex                        
  
 executed on           IFC91_ompi date 2015.11.18  15:34:41
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE V_pv 07Sep2000                
 POTCAR:    PAW_PBE V_pv 07Sep2000                
   VRHFIN =V: p6 d4 s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1321.6206 eV,   97.1364 Ry                                         
                                                                                
   TITEL  = PAW_PBE V_pv 07Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.700    partial core radius                                     
   POMASS =   50.941; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  263.673; ENMIN  =  197.755 eV                                      
   RCLOC  =    1.779    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  598.473                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.430    radius for radial grids                                 
   RDEPT  =    1.700    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5360.7193   2.0000                                         
     2  0  0.50      -598.4546   2.0000                                         
     2  1  1.50      -499.0155   6.0000                                         
     3  0  0.50       -66.5711   2.0000                                         
     3  1  1.50       -40.5282   6.0000                                         
     3  2  2.50        -2.4291   4.0000                                         
     4  0  0.50        -3.8743   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -40.5282431     23  2.000                                             
     1      5.4423304     23  2.000                                             
     2     -2.4290905     23  2.300                                             
     2     -1.0472488     23  2.300                                             
     0     -3.8742754     23  2.300                                             
     0     27.2116520     23  2.300                                             
  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=           1  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE V_pv 07Sep2000                :
 energy of atom  1       EATOM=-1321.6206
 kinetic energy error for atom=    0.0051 (will be added to EATOM!!)
 
 
 POSCAR:   V SF test                             
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.500000  0.500000  1.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.500000  1.000000  0.500000      1.000000
  1.000000  0.500000  0.500000      1.000000
  1.000000  1.000000  1.000000      1.000000
 
 TETIRR: Found     24 inequivalent tetrahedra from       48
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      8 k-points in 1st BZ
 the following      8 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.12500000   1 t-inv F
  0.500000  0.000000  0.000000    0.12500000   2 t-inv F
  0.000000  0.500000  0.000000    0.12500000   3 t-inv F
  0.500000  0.500000  0.000000    0.12500000   4 t-inv F
  0.000000  0.000000  0.500000    0.12500000   5 t-inv F
  0.500000  0.000000  0.500000    0.12500000   6 t-inv F
  0.000000  0.500000  0.500000    0.12500000   7 t-inv F
  0.500000  0.500000  0.500000    0.12500000   8 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=     32
   number of dos      NEDOS =    501   number of ions     NIONS =      1
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 135207
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               1
 NGX,Y,Z   is equivalent  to a cutoff of  12.85, 12.85, 12.85 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.70, 25.70, 25.70 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
 SYSTEM =  unknown system                          
 POSCAR =    V SF test                             

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

 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   4.95  4.95  4.95*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  = 1100.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  7; NELMDL= -7     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    6 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.2E-02   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   =      4    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.4000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =   0.50    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.12E+11 period in steps =****** mass=   0.255E-28a.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 =  50.94
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      11.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  -2.00;   EMAX   = 13.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -5;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.34        90.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.535315  2.901325 32.071552  2.357193
  Thomas-Fermi vector in A             =   2.642121
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    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)


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 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
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           26
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      550.00
  volume of cell :       13.34
      direct lattice vectors                 reciprocal lattice vectors
    -1.493900000  1.493900000  1.493900000     0.000000000  0.334694424  0.334694424
     1.493900000 -1.493900000  1.493900000     0.334694424  0.000000000  0.334694424
     1.493900000  1.493900000 -1.493900000     0.334694424  0.334694424  0.000000000

  length of vectors
     2.587510701  2.587510701  2.587510701     0.473329394  0.473329394  0.473329394


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  1.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.50000000  1.00000000  0.50000000       0.125
   1.00000000  0.50000000  0.50000000       0.125
   1.00000000  1.00000000  1.00000000       0.125
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     381
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:     392
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:     392
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:     392
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:     392
 k-point  6 :   0.5000 0.0000 0.5000  plane waves:     392
 k-point  7 :   0.0000 0.5000 0.5000  plane waves:     392
 k-point  8 :   0.5000 0.5000 0.5000  plane waves:     370

 maximum and minimum number of plane-waves per node :       392      370

 maximum number of plane-waves:       392
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5

 NGX is ok and might be reduce to  20
 NGY is ok and might be reduce to  20
 NGZ is ok and might be reduce to  20

 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 on root node    45259. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        457. kBytes
   fftplans  :       9608. kBytes
   grid      :       3500. kBytes
   one-center:         15. kBytes
   wavefun   :       1679. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      11.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges       131019 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.747
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0160: real time    0.0013


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


    POTLOK:  cpu time    0.4299: real time    0.0270
    SETDIJ:  cpu time    3.3215: real time    0.2070
     EDDAV:  cpu time    3.5965: real time    0.2296
 BZINTS: Fermi energy: 12.870009; 11.000000 electrons
         Band energy: -71.042529;  BLOECHL correction: -0.652963
       DOS:  cpu time    0.0140: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    7.4109: real time    0.4677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.6289960E+02  (-0.5715071E+03)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -71.04252909
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        62.89960040 eV

  energy without entropy =       62.89960040  energy(sigma->0) =       62.89960040


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




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


     EDDAV:  cpu time    3.9594: real time    0.2478
 BZINTS: Fermi energy:  8.184340; 11.000000 electrons
         Band energy:-144.289354;  BLOECHL correction: -0.778393
       DOS:  cpu time    0.0140: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    3.9874: real time    0.2496

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.7324683E+02  (-0.7109355E+02)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -144.28935444
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.34722495 eV

  energy without entropy =      -10.34722495  energy(sigma->0) =      -10.34722495


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




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


     EDDAV:  cpu time    3.6015: real time    0.2349
 BZINTS: Fermi energy:  8.133989; 11.000000 electrons
         Band energy:-145.159708;  BLOECHL correction: -0.785996
       DOS:  cpu time    0.0120: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    3.6254: real time    0.2363

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8703537E+00  (-0.8583796E+00)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -145.15970810
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.21757861 eV

  energy without entropy =      -11.21757861  energy(sigma->0) =      -11.21757861


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




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


     EDDAV:  cpu time    4.0314: real time    0.2520
 BZINTS: Fermi energy:  8.133975; 11.000000 electrons
         Band energy:-145.160149;  BLOECHL correction: -0.785999
       DOS:  cpu time    0.0110: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    4.0544: real time    0.2534

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.4413685E-03  (-0.4376078E-03)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -145.16014947
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.21801998 eV

  energy without entropy =      -11.21801998  energy(sigma->0) =      -11.21801998


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




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


     EDDAV:  cpu time    3.2665: real time    0.2042
 BZINTS: Fermi energy:  8.133975; 11.000000 electrons
         Band energy:-145.160150;  BLOECHL correction: -0.785999
       DOS:  cpu time    0.0110: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    3.2895: real time    0.2056

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2979939E-06  (-0.2969800E-06)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -145.16014977
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.21802028 eV

  energy without entropy =      -11.21802028  energy(sigma->0) =      -11.21802028


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




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


     EDDAV:  cpu time    3.3565: real time    0.2100
 BZINTS: Fermi energy:  8.133975; 11.000000 electrons
         Band energy:-145.160150;  BLOECHL correction: -0.785999
       DOS:  cpu time    0.0120: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    3.3805: real time    0.2114

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7178187E-08  (-0.7725621E-08)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -145.16014978
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.21802029 eV

  energy without entropy =      -11.21802029  energy(sigma->0) =      -11.21802029


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




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


     EDDAV:  cpu time    2.5626: real time    0.1602
 BZINTS: Fermi energy:  8.133975; 11.000000 electrons
         Band energy:-145.160150;  BLOECHL correction: -0.785999
       DOS:  cpu time    0.0130: real time    0.0008
    CHARGE:  cpu time    0.6899: real time    0.0431
    MIXING:  cpu time    0.0150: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    3.2925: real time    0.2058

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1358558E-08  (-0.6072993E-09)
 number of electron      11.0000001 magnetization 
 augmentation part        4.1488575 magnetization 

 Broyden mixing:
  rms(total) = 0.22870E+01    rms(broyden)= 0.22868E+01
  rms(prec ) = 0.42471E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -282.27925117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.40633263
  PAW double counting   =      1088.23144157    -1064.16967936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -145.16014978
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.21802029 eV

  energy without entropy =      -11.21802029  energy(sigma->0) =      -11.21802029


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.2885: real time    0.2067
     EDDAV:  cpu time    3.3345: real time    0.2088
 BZINTS: Fermi energy:  7.583577; 11.000000 electrons
         Band energy:-169.955843;  BLOECHL correction: -0.682510
       DOS:  cpu time    0.0160: real time    0.0009
    CHARGE:  cpu time    0.6079: real time    0.0382
    MIXING:  cpu time    0.0160: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    7.7058: real time    0.4834

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.1501294E+01  (-0.5886227E+00)
 number of electron      11.0000001 magnetization 
 augmentation part        4.7697025 magnetization 

 Broyden mixing:
  rms(total) = 0.30754E+00    rms(broyden)= 0.30617E+00
  rms(prec ) = 0.78917E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9721
  0.9721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -251.51932570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.02646708
  PAW double counting   =      1336.73099933    -1315.75231031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -169.95584270
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.71672648 eV

  energy without entropy =       -9.71672648  energy(sigma->0) =       -9.71672648


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




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


    POTLOK:  cpu time    0.4249: real time    0.0268
    SETDIJ:  cpu time    3.3115: real time    0.2064
     EDDAV:  cpu time    3.3365: real time    0.2086
 BZINTS: Fermi energy:  7.621517; 11.000000 electrons
         Band energy:-166.111115;  BLOECHL correction: -0.571856
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0382
    MIXING:  cpu time    0.0170: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    7.7398: real time    0.4834

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.1283499E+00  (-0.2022860E-01)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6100179 magnetization 

 Broyden mixing:
  rms(total) = 0.25156E+00    rms(broyden)= 0.25111E+00
  rms(prec ) = 0.56918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0238
  1.3223  0.7253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -255.81349021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.23640752
  PAW double counting   =      1389.75915542    -1368.41262054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -166.11111463
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.58837661 eV

  energy without entropy =       -9.58837661  energy(sigma->0) =       -9.58837661


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




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


    POTLOK:  cpu time    0.4289: real time    0.0269
    SETDIJ:  cpu time    2.2837: real time    0.2017
     EDDAV:  cpu time    3.4645: real time    0.2199
 BZINTS: Fermi energy:  7.600072; 11.000000 electrons
         Band energy:-168.121114;  BLOECHL correction: -0.688525
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6129: real time    0.0383
    MIXING:  cpu time    0.0170: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    6.8350: real time    0.4895

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1140701E+00  (-0.1149760E-01)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6815001 magnetization 

 Broyden mixing:
  rms(total) = 0.13671E+00    rms(broyden)= 0.13570E+00
  rms(prec ) = 0.32595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1478
  2.1051  0.9078  0.4307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -253.51907677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.14476980
  PAW double counting   =      1435.99339036    -1414.95370172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -168.12111417
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.70244668 eV

  energy without entropy =       -9.70244668  energy(sigma->0) =       -9.70244668


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




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


    POTLOK:  cpu time    0.4299: real time    0.0268
    SETDIJ:  cpu time    3.2995: real time    0.2065
     EDDAV:  cpu time    3.3355: real time    0.2085
 BZINTS: Fermi energy:  7.592690; 11.000000 electrons
         Band energy:-168.790018;  BLOECHL correction: -0.643360
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0382
    MIXING:  cpu time    0.0170: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    7.7238: real time    0.4829

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.3929198E-01  (-0.7251231E-03)
 number of electron      11.0000001 magnetization 
 augmentation part        4.7331596 magnetization 

 Broyden mixing:
  rms(total) = 0.12436E+00    rms(broyden)= 0.12416E+00
  rms(prec ) = 0.41906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0791
  2.4651  0.9414  0.4549  0.4549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -252.64968172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.12568036
  PAW double counting   =      1491.66047299    -1470.76289452
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -168.79001763
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.66315470 eV

  energy without entropy =       -9.66315470  energy(sigma->0) =       -9.66315470


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




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


    POTLOK:  cpu time    0.4309: real time    0.0269
    SETDIJ:  cpu time    2.6996: real time    0.2018
     EDDAV:  cpu time    3.4655: real time    0.2199
 BZINTS: Fermi energy:  7.602039; 11.000000 electrons
         Band energy:-167.905919;  BLOECHL correction: -0.605416
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6139: real time    0.0383
    MIXING:  cpu time    0.0170: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    7.2539: real time    0.4898

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.4509008E-01  (-0.3543087E-02)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6968966 magnetization 

 Broyden mixing:
  rms(total) = 0.81339E-01    rms(broyden)= 0.80075E-01
  rms(prec ) = 0.23347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9235
  2.5498  0.9552  0.4516  0.4516  0.2094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -253.65618507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.17765651
  PAW double counting   =      1508.81345702    -1487.80036027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.90591863
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61806462 eV

  energy without entropy =       -9.61806462  energy(sigma->0) =       -9.61806462


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




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


    POTLOK:  cpu time    0.4289: real time    0.0269
    SETDIJ:  cpu time    3.2975: real time    0.2061
     EDDAV:  cpu time    3.5155: real time    0.2199
 BZINTS: Fermi energy:  7.605509; 11.000000 electrons
         Band energy:-167.674046;  BLOECHL correction: -0.629891
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6139: real time    0.0383
    MIXING:  cpu time    0.0170: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    7.9018: real time    0.4941

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2289503E-01  (-0.1079252E-03)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6910620 magnetization 

 Broyden mixing:
  rms(total) = 0.71200E-01    rms(broyden)= 0.71128E-01
  rms(prec ) = 0.19223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.5452  0.9596  0.4222  0.4222  0.3374  0.1584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -253.96567904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.19191485
  PAW double counting   =      1512.32265197    -1491.26908675
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.67404649
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.64095965 eV

  energy without entropy =       -9.64095965  energy(sigma->0) =       -9.64095965


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    2.9476: real time    0.2035
     EDDAV:  cpu time    3.4775: real time    0.2207
 BZINTS: Fermi energy:  7.605572; 11.000000 electrons
         Band energy:-167.707764;  BLOECHL correction: -0.633456
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0180: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    7.5149: real time    0.4924

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3579824E-02  (-0.1832670E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6920016 magnetization 

 Broyden mixing:
  rms(total) = 0.72937E-01    rms(broyden)= 0.72912E-01
  rms(prec ) = 0.19739E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9313
  2.5783  0.9852  0.8156  0.8156  0.5632  0.3807  0.3807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -253.92222532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.18989063
  PAW double counting   =      1511.52861546    -1490.48634245
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.70776361
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.64453947 eV

  energy without entropy =       -9.64453947  energy(sigma->0) =       -9.64453947


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    3.2945: real time    0.2059
     EDDAV:  cpu time    3.7114: real time    0.2322
 BZINTS: Fermi energy:  7.606179; 11.000000 electrons
         Band energy:-167.669133;  BLOECHL correction: -0.680071
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6129: real time    0.0383
    MIXING:  cpu time    0.0200: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    8.0978: real time    0.5063

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4686910E-01  (-0.1278503E-02)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6728660 magnetization 

 Broyden mixing:
  rms(total) = 0.70407E-01    rms(broyden)= 0.69502E-01
  rms(prec ) = 0.19030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9008
  2.5901  0.7750  0.7750  0.9807  0.8446  0.4883  0.3764  0.3764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.04674033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.19581500
  PAW double counting   =      1513.84174101    -1492.76637719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.66913288
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.69140857 eV

  energy without entropy =       -9.69140857  energy(sigma->0) =       -9.69140857


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    2.9536: real time    0.2036
     EDDAV:  cpu time    3.2975: real time    0.2103
 BZINTS: Fermi energy:  7.606961; 11.000000 electrons
         Band energy:-167.512997;  BLOECHL correction: -0.639783
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6129: real time    0.0383
    MIXING:  cpu time    0.0200: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    7.3439: real time    0.4822

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.4098017E-01  (-0.1738372E-03)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6801109 magnetization 

 Broyden mixing:
  rms(total) = 0.75400E-01    rms(broyden)= 0.75175E-01
  rms(prec ) = 0.19526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  2.5917  0.7466  0.7466  0.9180  0.8529  0.4948  0.4948  0.2888  0.2888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.21966003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.20400125
  PAW double counting   =      1516.21733086    -1495.09238972
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.51299658
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.65042840 eV

  energy without entropy =       -9.65042840  energy(sigma->0) =       -9.65042840


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.2985: real time    0.2061
     EDDAV:  cpu time    3.6234: real time    0.2271
 BZINTS: Fermi energy:  7.607858; 11.000000 electrons
         Band energy:-167.432427;  BLOECHL correction: -0.652807
       DOS:  cpu time    0.0160: real time    0.0009
    CHARGE:  cpu time    0.6079: real time    0.0383
    MIXING:  cpu time    0.0240: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    8.0158: real time    0.5017

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1227664E-01  (-0.2840678E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6732253 magnetization 

 Broyden mixing:
  rms(total) = 0.74597E-01    rms(broyden)= 0.74590E-01
  rms(prec ) = 0.19351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9978
  2.6485  2.2831  1.0740  0.9669  0.6280  0.6280  0.6174  0.4225  0.3546  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.35282592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21011661
  PAW double counting   =      1518.31254494    -1497.15339975
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.43242674
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.66270504 eV

  energy without entropy =       -9.66270504  energy(sigma->0) =       -9.66270504


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.2305: real time    0.2055
     EDDAV:  cpu time    4.0774: real time    0.2581
 BZINTS: Fermi energy:  7.609294; 11.000000 electrons
         Band energy:-167.276064;  BLOECHL correction: -0.636517
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6109: real time    0.0383
    MIXING:  cpu time    0.0210: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    8.3937: real time    0.5318

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.1711458E-01  (-0.2859699E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6724956 magnetization 

 Broyden mixing:
  rms(total) = 0.76948E-01    rms(broyden)= 0.76937E-01
  rms(prec ) = 0.19352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9913
  2.6554  1.8353  1.7059  0.6716  0.6716  0.9592  0.7381  0.4873  0.4873  0.3460
  0.3460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.55311541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21880919
  PAW double counting   =      1521.41690589    -1500.20541177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.27606418
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.64559046 eV

  energy without entropy =       -9.64559046  energy(sigma->0) =       -9.64559046


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




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


    POTLOK:  cpu time    0.4299: real time    0.0268
    SETDIJ:  cpu time    3.2955: real time    0.2060
     EDDAV:  cpu time    3.7834: real time    0.2367
 BZINTS: Fermi energy:  7.609799; 11.000000 electrons
         Band energy:-167.213777;  BLOECHL correction: -0.629904
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0210: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    8.1718: real time    0.5110

 eigenvalue-minimisations  :   592
 total energy-change (2. order) : 0.7024048E-02  (-0.1058880E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6721293 magnetization 

 Broyden mixing:
  rms(total) = 0.76676E-01    rms(broyden)= 0.76663E-01
  rms(prec ) = 0.18868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9323
  2.6680  1.8125  1.8125  0.6814  0.6814  0.9583  0.7117  0.4859  0.4859  0.3411
  0.3411  0.2072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.62106243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.22178312
  PAW double counting   =      1522.56090581    -1501.33970215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.21377659
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.63856641 eV

  energy without entropy =       -9.63856641  energy(sigma->0) =       -9.63856641


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    2.5766: real time    0.2005
     EDDAV:  cpu time    3.2065: real time    0.2037
 BZINTS: Fermi energy:  7.609422; 11.000000 electrons
         Band energy:-167.242735;  BLOECHL correction: -0.631283
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0240: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    6.8770: real time    0.4726

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1710818E-02  (-0.2817434E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6721465 magnetization 

 Broyden mixing:
  rms(total) = 0.82916E-01    rms(broyden)= 0.82884E-01
  rms(prec ) = 0.20061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9525
  2.6275  1.9517  1.9517  0.9566  0.8269  0.6879  0.6879  0.5241  0.4798  0.3479
  0.3479  0.4964  0.4964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.59016302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.22048511
  PAW double counting   =      1521.91788637    -1500.69903631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.24273519
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.64027723 eV

  energy without entropy =       -9.64027723  energy(sigma->0) =       -9.64027723


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.3005: real time    0.2062
     EDDAV:  cpu time    3.5715: real time    0.2235
 BZINTS: Fermi energy:  7.609591; 11.000000 electrons
         Band energy:-167.226672;  BLOECHL correction: -0.629445
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6129: real time    0.0383
    MIXING:  cpu time    0.0240: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    7.9658: real time    0.4982

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.1806155E-02  (-0.5219915E-05)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6718518 magnetization 

 Broyden mixing:
  rms(total) = 0.84579E-01    rms(broyden)= 0.84567E-01
  rms(prec ) = 0.20352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0924
  2.6245  2.0562  2.0562  1.9750  1.1177  1.0023  1.0023  0.6599  0.6599  0.5664
  0.3479  0.3479  0.4388  0.4388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.60832924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.22118509
  PAW double counting   =      1522.23686517    -1501.01480598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.22667193
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.63847107 eV

  energy without entropy =       -9.63847107  energy(sigma->0) =       -9.63847107


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




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


    POTLOK:  cpu time    0.4259: real time    0.0268
    SETDIJ:  cpu time    3.0265: real time    0.2042
     EDDAV:  cpu time    3.4535: real time    0.2191
 BZINTS: Fermi energy:  7.610163; 11.000000 electrons
         Band energy:-167.162196;  BLOECHL correction: -0.615801
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0250: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    7.5728: real time    0.4919

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.1406361E-01  (-0.7141785E-05)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6678642 magnetization 

 Broyden mixing:
  rms(total) = 0.77536E-01    rms(broyden)= 0.77534E-01
  rms(prec ) = 0.18794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0480
  2.5739  2.3217  2.3217  1.8224  1.0722  1.0036  1.0036  0.6609  0.6609  0.5632
  0.3479  0.3479  0.4470  0.4470  0.1255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.66955812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.22371110
  PAW double counting   =      1523.32847024    -1502.09812079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.16219571
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.62440746 eV

  energy without entropy =       -9.62440746  energy(sigma->0) =       -9.62440746


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




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


    POTLOK:  cpu time    0.4279: real time    0.0268
    SETDIJ:  cpu time    3.2985: real time    0.2062
     EDDAV:  cpu time    2.4546: real time    0.1537
 BZINTS: Fermi energy:  7.610246; 11.000000 electrons
         Band energy:-167.154137;  BLOECHL correction: -0.611931
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6149: real time    0.0384
    MIXING:  cpu time    0.0250: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    6.8530: real time    0.4286

 eigenvalue-minimisations  :   304
 total energy-change (2. order) : 0.3946918E-02  (-0.4709179E-06)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6665535 magnetization 

 Broyden mixing:
  rms(total) = 0.75119E-01    rms(broyden)= 0.75119E-01
  rms(prec ) = 0.18331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0708
  2.7004  2.7004  2.5079  1.6729  0.6664  0.6664  0.9692  0.9692  0.9707  0.5593
  0.5593  0.5695  0.4630  0.4630  0.3478  0.3478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.67234435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.22375293
  PAW double counting   =      1523.39149064    -1502.16250903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.15413656
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.62046054 eV

  energy without entropy =       -9.62046054  energy(sigma->0) =       -9.62046054


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.2815: real time    0.2061
     EDDAV:  cpu time    3.9264: real time    0.2454
 BZINTS: Fermi energy:  7.609749; 11.000000 electrons
         Band energy:-167.202821;  BLOECHL correction: -0.605632
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0300: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    8.3087: real time    0.5203

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.6602209E-02  ( 0.3141477E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6672112 magnetization 

 Broyden mixing:
  rms(total) = 0.72648E-01    rms(broyden)= 0.72546E-01
  rms(prec ) = 0.17753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9916
  2.4916  2.0984  2.0984  1.7650  1.7650  0.9988  0.6642  0.6642  0.7111  0.5712
  0.4851  0.4851  0.4538  0.4538  0.3479  0.3479  0.4562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.59169079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.22001076
  PAW double counting   =      1522.07203269    -1500.86467604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.20282078
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61385833 eV

  energy without entropy =       -9.61385833  energy(sigma->0) =       -9.61385833


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




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


    POTLOK:  cpu time    0.4279: real time    0.0268
    SETDIJ:  cpu time    3.3045: real time    0.2066
     EDDAV:  cpu time    3.5195: real time    0.2202
 BZINTS: Fermi energy:  7.609452; 11.000000 electrons
         Band energy:-167.226705;  BLOECHL correction: -0.605666
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0290: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    7.9218: real time    0.4955

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.7910034E-04  (-0.5893765E-05)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6683266 magnetization 

 Broyden mixing:
  rms(total) = 0.65228E-01    rms(broyden)= 0.65153E-01
  rms(prec ) = 0.16303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9888
  2.5014  2.4200  2.4200  1.5937  1.5937  1.0022  0.6739  0.6739  0.6837  0.6837
  0.7002  0.6169  0.4598  0.4598  0.3479  0.3479  0.3094  0.3094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.55801838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21867904
  PAW double counting   =      1521.57611629    -1500.37713730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.22670471
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61377923 eV

  energy without entropy =       -9.61377923  energy(sigma->0) =       -9.61377923


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.3015: real time    0.2063
     EDDAV:  cpu time    3.3335: real time    0.2085
 BZINTS: Fermi energy:  7.609281; 11.000000 electrons
         Band energy:-167.238326;  BLOECHL correction: -0.605489
       DOS:  cpu time    0.0160: real time    0.0009
    CHARGE:  cpu time    0.6129: real time    0.0382
    MIXING:  cpu time    0.0290: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    7.7368: real time    0.4835

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.1551370E-03  (-0.1313675E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6687976 magnetization 

 Broyden mixing:
  rms(total) = 0.76132E-01    rms(broyden)= 0.76049E-01
  rms(prec ) = 0.18254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0742
  3.4549  3.4549  2.4597  1.4986  1.4986  0.9606  0.9606  0.9992  0.6650  0.6650
  0.7444  0.5720  0.4398  0.4277  0.4277  0.3471  0.3471  0.2433  0.2433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.54245748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21807182
  PAW double counting   =      1521.35457982    -1500.15877842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.23832565
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61362410 eV

  energy without entropy =       -9.61362410  energy(sigma->0) =       -9.61362410


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    3.3015: real time    0.2063
     EDDAV:  cpu time    3.5575: real time    0.2226
 BZINTS: Fermi energy:  7.609455; 11.000000 electrons
         Band energy:-167.231417;  BLOECHL correction: -0.598582
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6129: real time    0.0383
    MIXING:  cpu time    0.0290: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    7.9598: real time    0.4978

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.6969021E-02  (-0.4520917E-03)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6672909 magnetization 

 Broyden mixing:
  rms(total) = 0.66805E-01    rms(broyden)= 0.64639E-01
  rms(prec ) = 0.16625E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9519
  2.5750  1.8500  1.8500  1.8218  1.6878  1.6878  1.0107  0.8445  0.6791  0.6791
  0.6298  0.6298  0.5087  0.4912  0.3476  0.3476  0.4239  0.4239  0.2748  0.2748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.53637817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21765145
  PAW double counting   =      1521.35453600    -1500.16433357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.23141660
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.60665508 eV

  energy without entropy =       -9.60665508  energy(sigma->0) =       -9.60665508


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




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


    POTLOK:  cpu time    0.4289: real time    0.0269
    SETDIJ:  cpu time    3.3055: real time    0.2065
     EDDAV:  cpu time    3.3335: real time    0.2083
 BZINTS: Fermi energy:  7.610030; 11.000000 electrons
         Band energy:-167.215984;  BLOECHL correction: -0.602404
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6109: real time    0.0382
    MIXING:  cpu time    0.0310: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    7.7398: real time    0.4837

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4406658E-02  (-0.6230785E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6667034 magnetization 

 Broyden mixing:
  rms(total) = 0.49623E-01    rms(broyden)= 0.49389E-01
  rms(prec ) = 0.12695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0107
  2.6172  2.6172  2.6932  2.4287  1.4050  1.2004  1.2004  0.9868  0.6722  0.6722
  0.6501  0.6501  0.5173  0.5173  0.4637  0.4637  0.3477  0.3477  0.2605  0.2605
  0.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.56967926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21827983
  PAW double counting   =      1521.59473587    -1500.39169976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.21598423
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61106173 eV

  energy without entropy =       -9.61106173  energy(sigma->0) =       -9.61106173


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    3.0175: real time    0.2045
     EDDAV:  cpu time    3.5865: real time    0.2276
 BZINTS: Fermi energy:  7.609341; 11.000000 electrons
         Band energy:-167.288508;  BLOECHL correction: -0.627863
       DOS:  cpu time    0.0150: real time    0.0010
    CHARGE:  cpu time    0.6129: real time    0.0383
    MIXING:  cpu time    0.0330: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    7.7078: real time    0.5013

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2588526E-01  (-0.5690688E-03)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6758050 magnetization 

 Broyden mixing:
  rms(total) = 0.74981E-01    rms(broyden)= 0.73878E-01
  rms(prec ) = 0.18245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0520
  3.1160  3.1160  2.6556  2.5323  1.4603  1.4603  1.0948  1.0088  0.6695  0.6695
  0.5536  0.5536  0.6467  0.5980  0.5980  0.4398  0.4398  0.3477  0.3477  0.3047
  0.2656  0.2656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.51712155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21624337
  PAW double counting   =      1520.61338136    -1499.41422767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.28850833
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.63694699 eV

  energy without entropy =       -9.63694699  energy(sigma->0) =       -9.63694699


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




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


    POTLOK:  cpu time    0.4289: real time    0.0269
    SETDIJ:  cpu time    3.3065: real time    0.2066
     EDDAV:  cpu time    3.3365: real time    0.2085
 BZINTS: Fermi energy:  7.608629; 11.000000 electrons
         Band energy:-167.298582;  BLOECHL correction: -0.611755
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0382
    MIXING:  cpu time    0.0340: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    7.7498: real time    0.4843

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.1652992E-01  ( 0.2055008E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6728224 magnetization 

 Broyden mixing:
  rms(total) = 0.70872E-01    rms(broyden)= 0.70784E-01
  rms(prec ) = 0.17359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0503
  3.2113  3.2113  2.7476  2.5384  1.3082  1.3082  1.1676  1.0298  0.6690  0.6690
  0.7970  0.7327  0.7327  0.5354  0.5354  0.5674  0.4366  0.4366  0.3478  0.3478
  0.3002  0.2638  0.2638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.47724176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21503932
  PAW double counting   =      1520.10232527    -1498.91524390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.29858182
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.62041707 eV

  energy without entropy =       -9.62041707  energy(sigma->0) =       -9.62041707


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




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


    POTLOK:  cpu time    0.4309: real time    0.0269
    SETDIJ:  cpu time    3.2395: real time    0.2061
     EDDAV:  cpu time    3.5445: real time    0.2252
 BZINTS: Fermi energy:  7.608723; 11.000000 electrons
         Band energy:-167.284386;  BLOECHL correction: -0.607676
       DOS:  cpu time    0.0150: real time    0.0009
    CHARGE:  cpu time    0.6119: real time    0.0383
    MIXING:  cpu time    0.0350: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    7.8928: real time    0.5006

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.4465143E-02  (-0.2849091E-04)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6713369 magnetization 

 Broyden mixing:
  rms(total) = 0.51739E-01    rms(broyden)= 0.51307E-01
  rms(prec ) = 0.13060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0172
  3.0590  3.0590  2.6861  2.5613  1.4528  1.2595  1.2595  1.0210  0.9058  0.6684
  0.6684  0.6528  0.6528  0.5476  0.5476  0.5198  0.5198  0.4340  0.4340  0.3478
  0.3478  0.2830  0.2623  0.2623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.48789513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21568496
  PAW double counting   =      1520.31881131    -1499.13145290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.28438599
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61595193 eV

  energy without entropy =       -9.61595193  energy(sigma->0) =       -9.61595193


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    3.2845: real time    0.2066
     EDDAV:  cpu time    3.3505: real time    0.2103
 BZINTS: Fermi energy:  7.608766; 11.000000 electrons
         Band energy:-167.286893;  BLOECHL correction: -0.613097
       DOS:  cpu time    0.0140: real time    0.0009
    CHARGE:  cpu time    0.6109: real time    0.0382
    MIXING:  cpu time    0.0380: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    7.7428: real time    0.4862

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.5762997E-02  (-0.1479914E-03)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6725584 magnetization 

 Broyden mixing:
  rms(total) = 0.80165E-01    rms(broyden)= 0.79772E-01
  rms(prec ) = 0.19079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9926
  2.8901  2.8901  2.7008  2.5316  1.7204  1.3500  1.3500  1.0178  0.9519  0.6678
  0.6678  0.5062  0.5062  0.6034  0.6034  0.5704  0.4421  0.4421  0.4460  0.4460
  0.3478  0.3478  0.2914  0.2626  0.2626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.49533632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21595594
  PAW double counting   =      1520.36835936    -1499.17708722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.28689251
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.62171493 eV

  energy without entropy =       -9.62171493  energy(sigma->0) =       -9.62171493


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




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


    POTLOK:  cpu time    0.4289: real time    0.0268
    SETDIJ:  cpu time    3.3075: real time    0.2067
     EDDAV:  cpu time    3.3605: real time    0.2104
 BZINTS: Fermi energy:  7.608953; 11.000000 electrons
         Band energy:-167.265528;  BLOECHL correction: -0.608117
       DOS:  cpu time    0.0130: real time    0.0009
    CHARGE:  cpu time    0.6109: real time    0.0382
    MIXING:  cpu time    0.0390: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    7.7768: real time    0.4864

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.5362738E-02  (-0.8006628E-05)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6706354 magnetization 

 Broyden mixing:
  rms(total) = 0.70474E-01    rms(broyden)= 0.70461E-01
  rms(prec ) = 0.17219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9647
  2.8896  2.8896  2.6938  2.5370  1.5857  1.3280  1.3280  1.0148  0.6674  0.6674
  0.9374  0.5538  0.5538  0.4958  0.4958  0.5972  0.5972  0.5673  0.4489  0.4489
  0.3478  0.3478  0.2633  0.2633  0.2818  0.2818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.51374772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21680943
  PAW double counting   =      1520.73208860    -1499.53926046
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.26552786
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61635219 eV

  energy without entropy =       -9.61635219  energy(sigma->0) =       -9.61635219


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




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


    POTLOK:  cpu time    0.4299: real time    0.0269
    SETDIJ:  cpu time    3.3065: real time    0.2067
     EDDAV:  cpu time    2.8556: real time    0.1784
 BZINTS: Fermi energy:  7.608786; 11.000000 electrons
         Band energy:-167.279179;  BLOECHL correction: -0.609955
       DOS:  cpu time    0.0130: real time    0.0009
    CHARGE:  cpu time    0.6109: real time    0.0382
    MIXING:  cpu time    0.0390: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    7.2709: real time    0.4545

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1820873E-02  (-0.4253367E-06)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6715901 magnetization 

 Broyden mixing:
  rms(total) = 0.70487E-01    rms(broyden)= 0.70483E-01
  rms(prec ) = 0.17256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0111
  2.9208  2.9208  2.6620  2.6109  1.3533  1.7681  1.0024  1.0024  1.0415  1.0415
  1.0002  0.6682  0.6682  0.8680  0.5798  0.5798  0.5370  0.5370  0.5767  0.5767
  0.4357  0.4357  0.3478  0.3478  0.2919  0.2625  0.2625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.49916896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21624146
  PAW double counting   =      1520.46535682    -1499.27470890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.27917931
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61817306 eV

  energy without entropy =       -9.61817306  energy(sigma->0) =       -9.61817306


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




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


    POTLOK:  cpu time    0.4289: real time    0.0269
    SETDIJ:  cpu time    3.3075: real time    0.2067
     EDDAV:  cpu time    2.2347: real time    0.1400
 BZINTS: Fermi energy:  7.608781; 11.000000 electrons
         Band energy:-167.279101;  BLOECHL correction: -0.610134
       DOS:  cpu time    0.0160: real time    0.0009
    CHARGE:  cpu time    0.6089: real time    0.0382
    MIXING:  cpu time    0.0470: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    6.6580: real time    0.4161

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1650866E-03  (-0.6691638E-07)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6716121 magnetization 

 Broyden mixing:
  rms(total) = 0.71088E-01    rms(broyden)= 0.71088E-01
  rms(prec ) = 0.17378E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9925
  2.9270  2.9270  2.6825  2.5689  1.6768  1.8084  0.9981  0.9981  1.0816  1.0816
  0.9985  0.6684  0.6684  0.8221  0.5750  0.5750  0.5410  0.5410  0.5721  0.5721
  0.4357  0.4357  0.3478  0.3478  0.2919  0.2625  0.2625  0.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.49953897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21628550
  PAW double counting   =      1520.46979179    -1499.27906162
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.27910066
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61833815 eV

  energy without entropy =       -9.61833815  energy(sigma->0) =       -9.61833815


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




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


    POTLOK:  cpu time    0.4289: real time    0.0269
    SETDIJ:  cpu time    3.3155: real time    0.2068
     EDDAV:  cpu time    2.4156: real time    0.1510
 BZINTS: Fermi energy:  7.608780; 11.000000 electrons
         Band energy:-167.279114;  BLOECHL correction: -0.610141
       DOS:  cpu time    0.0140: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.1791: real time    0.3864

 eigenvalue-minimisations  :   304
 total energy-change (2. order) : 0.2174719E-05  (-0.1899801E-08)
 number of electron      11.0000001 magnetization 
 augmentation part        4.6716121 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.27086567
  Ewald energy   TEWEN  =     -1061.13304792
  -Hartree energ DENC   =      -254.49952491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.21628968
  PAW double counting   =      1520.46915566    -1499.27842788
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -167.27911434
  atomic energy  EATOM  =      1321.61546807
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.61833598 eV

  energy without entropy =       -9.61833598  energy(sigma->0) =       -9.61833598


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




 average (electrostatic) potential at core
  the test charge radii are     0.9339
  (the norm of the test charge is              1.0000)
       1 -46.2075
 
 
 
 E-fermi :   7.6088     XC(G=0): -12.8306     alpha+bet :-14.9690


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0207      2.00000
      2     -31.0199      2.00000
      3     -30.9427      2.00000
      4      -0.6794      2.00000
      5       6.3648      2.00000
      6       6.4043      2.83107
      7       6.4054      1.31241
      8       8.4278      0.00000
      9       8.4628      0.00000
     10      27.0652      0.00000
     11      27.0797      0.00000
     12      27.0847      0.00000
     13      33.4926      0.00000
     14      33.5081      0.00000
     15      36.3435      0.00000
     16      37.4624      0.00000
     17      37.5010      0.00000
     18      37.5168      0.00000
     19      39.1019      0.00000
     20      39.1207      0.00000
     21      39.1345      0.00000
     22      52.7344      0.00000
     23      64.2862      0.00000
     24      64.2866      0.00000
     25      64.3009      0.00000
     26      68.4337      0.00000
     27      68.4386      0.00000
     28      79.3148      0.00000
     29      82.5620      0.00000
     30      90.2020      0.00000
     31      90.2124      0.00000
     32      90.2147      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9334      2.00000
      2     -31.2736      2.00000
      3     -31.0024      2.00000
      4       2.7522      2.00000
      5       4.8268      2.00000
      6       7.6082      1.01221
      7       8.4483      0.02734
      8       8.8059      0.00000
      9      10.1608      0.00000
     10      16.2392      0.00000
     11      22.2080      0.00000
     12      26.0972      0.00000
     13      29.2085      0.00000
     14      32.7851      0.00000
     15      36.0478      0.00000
     16      36.3436      0.00000
     17      40.9735      0.00000
     18      44.0375      0.00000
     19      49.8199      0.00000
     20      50.2709      0.00000
     21      53.5346      0.00000
     22      54.5148      0.00000
     23      57.4504      0.00000
     24      59.4807      0.00000
     25      60.3111      0.00000
     26      61.3114      0.00000
     27      65.7112      0.00000
     28      66.0228      0.00000
     29      73.0537      0.00000
     30      74.1129      0.00000
     31      76.3518      0.00000
     32      81.8609      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -31.9333      2.00000
      2     -31.2736      2.00000
      3     -31.0024      2.00000
      4       2.7522      2.00000
      5       4.8267      2.00000
      6       7.6083      1.01120
      7       8.4482      0.02735
      8       8.8060      0.00000
      9      10.1608      0.00000
     10      16.2392      0.00000
     11      22.2080      0.00000
     12      26.0972      0.00000
     13      29.2085      0.00000
     14      32.7851      0.00000
     15      36.0478      0.00000
     16      36.3436      0.00000
     17      40.9735      0.00000
     18      44.0375      0.00000
     19      49.8199      0.00000
     20      50.2709      0.00000
     21      53.5345      0.00000
     22      54.5148      0.00000
     23      57.4504      0.00000
     24      59.4807      0.00000
     25      60.3111      0.00000
     26      61.3114      0.00000
     27      65.7112      0.00000
     28      66.0228      0.00000
     29      73.0537      0.00000
     30      74.1129      0.00000
     31      76.3518      0.00000
     32      81.8608      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -31.9482      2.00000
      2     -31.3103      2.00000
      3     -30.9502      2.00000
      4       2.7411      2.00000
      5       4.8366      2.00000
      6       7.6031      1.19046
      7       8.4606      0.02031
      8       8.8315      0.00000
      9      10.1264      0.00000
     10      16.2427      0.00000
     11      22.2216      0.00000
     12      26.0732      0.00000
     13      29.2182      0.00000
     14      32.7805      0.00000
     15      36.0433      0.00000
     16      36.3435      0.00000
     17      40.9714      0.00000
     18      44.0444      0.00000
     19      49.8309      0.00000
     20      50.2638      0.00000
     21      53.5084      0.00000
     22      54.5280      0.00000
     23      57.4711      0.00000
     24      59.5021      0.00000
     25      60.2878      0.00000
     26      61.2984      0.00000
     27      65.7067      0.00000
     28      66.0138      0.00000
     29      73.0710      0.00000
     30      74.1113      0.00000
     31      76.3602      0.00000
     32      81.8826      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -31.8743      2.00000
      2     -31.3098      2.00000
      3     -31.0273      2.00000
      4       2.7661      2.00000
      5       4.8018      2.00000
      6       7.6284      0.44639
      7       8.4120      0.03527
      8       8.8332      0.00000
      9      10.1704      0.00000
     10      16.2374      0.00000
     11      22.2015      0.00000
     12      26.1016      0.00000
     13      29.1865      0.00000
     14      32.7988      0.00000
     15      36.0609      0.00000
     16      36.3436      0.00000
     17      40.9884      0.00000
     18      44.0322      0.00000
     19      49.8102      0.00000
     20      50.2712      0.00000
     21      53.5179      0.00000
     22      54.5054      0.00000
     23      57.4444      0.00000
     24      59.4841      0.00000
     25      60.3109      0.00000
     26      61.3152      0.00000
     27      65.7051      0.00000
     28      66.0322      0.00000
     29      73.0553      0.00000
     30      74.1296      0.00000
     31      76.3436      0.00000
     32      81.8735      0.00000

 k-point     6 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -31.9294      2.00000
      2     -31.2728      2.00000
      3     -31.0078      2.00000
      4       2.7554      2.00000
      5       4.8278      2.00000
      6       7.6114      0.50318
      7       8.4466      0.02228
      8       8.8062      0.00000
      9      10.1621      0.00000
     10      16.2332      0.00000
     11      22.2032      0.00000
     12      26.0955      0.00000
     13      29.2048      0.00000
     14      32.7919      0.00000
     15      36.0477      0.00000
     16      36.3436      0.00000
     17      40.9768      0.00000
     18      44.0375      0.00000
     19      49.8179      0.00000
     20      50.2718      0.00000
     21      53.5367      0.00000
     22      54.5181      0.00000
     23      57.4510      0.00000
     24      59.4754      0.00000
     25      60.3099      0.00000
     26      61.3124      0.00000
     27      65.7045      0.00000
     28      66.0231      0.00000
     29      73.0633      0.00000
     30      74.1113      0.00000
     31      76.3565      0.00000
     32      81.8611      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -31.9294      2.00000
      2     -31.2728      2.00000
      3     -31.0078      2.00000
      4       2.7554      2.00000
      5       4.8278      2.00000
      6       7.6114      0.50294
      7       8.4466      0.02228
      8       8.8062      0.00000
      9      10.1621      0.00000
     10      16.2332      0.00000
     11      22.2032      0.00000
     12      26.0956      0.00000
     13      29.2048      0.00000
     14      32.7919      0.00000
     15      36.0477      0.00000
     16      36.3436      0.00000
     17      40.9768      0.00000
     18      44.0375      0.00000
     19      49.8179      0.00000
     20      50.2718      0.00000
     21      53.5367      0.00000
     22      54.5181      0.00000
     23      57.4510      0.00000
     24      59.4754      0.00000
     25      60.3099      0.00000
     26      61.3124      0.00000
     27      65.7045      0.00000
     28      66.0231      0.00000
     29      73.0633      0.00000
     30      74.1113      0.00000
     31      76.3565      0.00000
     32      81.8611      0.00000

 k-point     8 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -31.6535      2.00000
      2     -31.6533      2.00000
      3     -31.5775      2.00000
      4       2.9247      2.00000
      5       2.9489      2.00000
      6       9.7290     -0.82218
      7       9.7710     -0.14249
      8       9.7748      0.00000
      9      16.2886      0.00000
     10      16.3059      0.00000
     11      16.3344      0.00000
     12      22.9256      0.00000
     13      22.9492      0.00000
     14      28.0582      0.00000
     15      36.3439      0.00000
     16      39.9812      0.00000
     17      50.6861      0.00000
     18      50.6889      0.00000
     19      50.6893      0.00000
     20      50.6988      0.00000
     21      50.7034      0.00000
     22      50.7113      0.00000
     23      61.4154      0.00000
     24      70.1164      0.00000
     25      70.1353      0.00000
     26      70.1411      0.00000
     27      73.3556      0.00000
     28      73.3562      0.00000
     29      73.3737      0.00000
     30      75.6497      0.00000
     31      75.6643      0.00000
     32      75.6654      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-38.800  -0.001   0.022   8.317   0.002  -0.016   0.000   0.000
 -0.001 -38.822  -0.001   0.002   8.331   0.002  -0.000   0.000
  0.022  -0.001 -38.800  -0.016   0.002   8.317   0.000  -0.000
  8.317   0.002  -0.016   4.848  -0.001   0.007  -0.000  -0.000
  0.002   8.331   0.002  -0.001   4.842  -0.001   0.000  -0.000
 -0.016   0.002   8.317   0.007  -0.001   4.848   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -5.230  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -5.244
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.015  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013
  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  -5.488  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -5.503
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.017  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.015
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.008   0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.021   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.987   0.000   0.000  -0.038  -0.001   0.002   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   1.987   0.000  -0.001  -0.038  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   1.987   0.002  -0.001  -0.038   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.038  -0.001   0.002   0.117   0.019  -0.028  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.038  -0.001   0.019   0.113   0.019  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.002  -0.001  -0.038  -0.028   0.019   0.117   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   5.417  -0.095  -0.032  -0.095   0.000  -2.831   0.022   0.037   0.022  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.095   5.115   0.000   0.129   0.001   0.021  -2.545  -0.001  -0.203  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.032   0.000   4.474   0.000  -0.000   0.021   0.000  -2.827   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.095   0.129   0.000   5.115  -0.001   0.022  -0.203  -0.001  -2.545   0.001
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.001   4.485  -0.000  -0.001   0.000   0.001  -2.839
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -2.831   0.021   0.021   0.022  -0.000   1.606  -0.019  -0.018  -0.020   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.022  -2.545   0.000  -0.203  -0.001  -0.019   1.210  -0.001   0.285   0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.037  -0.001  -2.827  -0.001   0.000  -0.018  -0.001   1.796  -0.001  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.022  -0.203   0.000  -2.545   0.001  -0.020   0.285  -0.001   1.211  -0.001
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001  -2.839   0.000   0.001  -0.000  -0.001   1.804
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.004   0.001  -0.002   0.001   0.000   0.004  -0.002  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.006  -0.000   0.003  -0.000  -0.000   0.003   0.000  -0.002   0.000   0.000


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


    CHARGE:  cpu time    0.6109: real time    0.0382
    FORLOC:  cpu time    0.0200: real time    0.0013
    FORNL :  cpu time    3.4315: real time    0.2144
    STRESS:  cpu time    0.8609: real time    0.6120
    FORCOR:  cpu time    0.0260: real time    0.0252
    FORHAR:  cpu time    0.0040: real time    0.0049
    MIXING:  cpu time    0.0260: real time    0.0028
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   103.27087   103.27087   103.27087
  Ewald    -353.71100  -353.71100  -353.71100     0.00000     0.00000    -0.00000
  Hartree    85.20473    85.20457    83.86314    -0.44534    -0.78596    -0.78534
  E(xc)     -60.39653   -60.39648   -60.30143    -0.00150     0.04360     0.04354
  Local     114.33321   114.33400   117.71657     0.86508     1.76456     1.76304
  n-local   -76.60713   -76.60632   -76.05669    -0.32155     0.69894     0.69526
  augment    35.57367    35.57307    34.85502     0.22828    -0.24288    -0.23989
  Kinetic   150.30089   150.30091   148.35600    -0.17756     0.16504     0.16460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.03130    -2.03039    -2.00753     0.14741     1.64330     1.64122
  in kB    -244.03999  -243.93022  -241.18360    17.70994   197.42498   197.17558
  external pressure =     -243.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       13.34
      direct lattice vectors                 reciprocal lattice vectors
    -1.493900000  1.493900000  1.493900000     0.000000000  0.334694424  0.334694424
     1.493900000 -1.493900000  1.493900000     0.334694424  0.000000000  0.334694424
     1.493900000  1.493900000 -1.493900000     0.334694424  0.334694424  0.000000000

  length of vectors
     2.587510701  2.587510701  2.587510701     0.473329394  0.473329394  0.473329394


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.888E-07 0.265E-07 -.409E-07   0.113E-14 -.213E-14 -.237E-14   0.115E-06 0.272E-07 -.423E-07   -.940E-07 0.178E-07 0.164E-06
 -----------------------------------------------------------------------------------------------
   0.888E-07 0.265E-07 -.409E-07   0.113E-14 -.213E-14 -.237E-14   0.115E-06 0.272E-07 -.423E-07   -.940E-07 0.178E-07 0.164E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.61833598 eV

  energy  without entropy=       -9.61833598  energy(sigma->0) =       -9.61833598
 


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


    POTLOK:  cpu time    3.3445: real time    0.2313


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


     LOOP+:  cpu time  258.9346: real time   17.2434
    4ORBIT:  cpu time    0.0000: real time    0.0002
 BZINTS: Fermi energy:  7.608780; 11.000000 electrons
         Band energy:-167.279114;  BLOECHL correction: -0.610141

 total amount of memory used by VASP on root node    45259. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        457. kBytes
   fftplans  :       9608. kBytes
   grid      :       3500. kBytes
   one-center:         15. kBytes
   wavefun   :       1679. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      260.178
                            User time (sec):      254.008
                          System time (sec):        6.170
                         Elapsed time (sec):       18.176
  
                   Maximum memory used (kb):      147212.
                   Average memory used (kb):           0.
  
                          Minor page faults:        15810
                          Major page faults:           74
                 Voluntary context switches:         1133