 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Dec 13 2017 12:07:22) gamma-only        
 executed on             LinuxGNU date 2018.10.01  09:59:22
 running on   56 total cores
 distrk:  each k-point on   56 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   56 groups


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


 INCAR:
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0022 (will be added to EATOM!!)


 POSCAR: O dimer in a box                        
  positions in cartesian coordinates
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.21
   2  0.000  0.000  0.081-   1 1.21


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



 KPOINTS: Authomatic mesh                         

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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15933
   dimension x,y,z NGX =   160 NGY =  160 NGZ =  160
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=  160
   support grid    NGXF=   320 NGYF=  320 NGZF=  320
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  17.72, 17.73, 17.73 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.72, 17.73, 17.73 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  O dimer in a box                        

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

 Electronic Relaxation 1
   ENCUT  = 1000.0 eV  73.50 Ry    8.57 a.u.  38.70 38.68 38.68*2*pi/ulx,y,z
   ENINI  = 1000.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  8; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    120    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    120    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.515E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00
  Ionic Valenz
   ZVAL   =   6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=       2.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.45E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1688.62     11395.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.249813  0.472077  0.849089  0.062406
  Thomas-Fermi vector in A             =   1.065764

 Write flags
   LWAVE        =      T    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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 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           50
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :     1000.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.010000000 15.000000000 15.000000000     0.066622252  0.066666667  0.066666667



 old parameters found on file WAVECAR:
  energy-cutoff  :      500.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors


 k-points in units of 2pi/SCALE and weight: Authomatic mesh                         
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Authomatic mesh                         
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  0.08053333

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  1.20800000



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


 use serial FFT for orbitals x direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  121329

 maximum and minimum number of plane-waves per node :    121329   121329

 maximum number of plane-waves:    121329
 maximum index in each direction: 
   IXMAX=   38   IYMAX=   38   IZMAX=   38
   IXMIN=    0   IYMIN=  -38   IZMIN=  -38


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


 total amount of memory used by VASP MPI-rank0   408143. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      11649. kBytes
   fftplans  :      28522. kBytes
   grid      :     334082. kBytes
   one-center:          6. kBytes
   wavefun   :       3884. kBytes

     INWAV:  cpu time    0.9243: real time    0.9559
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 77   NGY = 77   NGZ = 77
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of 456533 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          749 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.118
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0023: real time    0.0023


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


    POTLOK:  cpu time    0.9699: real time    1.0119
    SETDIJ:  cpu time    0.1865: real time    0.1872
     EDDAV:  cpu time    4.6215: real time    4.7020
       DOS:  cpu time    0.0084: real time    0.0088
    CHARGE:  cpu time    1.3983: real time    1.4052
    MIXING:  cpu time    0.0099: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    7.1946: real time    7.3255

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.9960404E+01  (-0.4355088E+00)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1541781 magnetization       0.5003520

 Broyden mixing:
  rms(total) = 0.16507E+00    rms(broyden)= 0.16505E+00
  rms(prec ) = 0.18849E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -960.66235838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.41030212
  PAW double counting   =       890.50937628     -894.17355395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -199.50137570
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.96040354 eV

  energy without entropy =       -9.96040354  energy(sigma->0) =       -9.96040354


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




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


    POTLOK:  cpu time    0.7124: real time    0.7162
    SETDIJ:  cpu time    0.1874: real time    0.1880
     EDDAV:  cpu time    7.9362: real time    7.9594
       DOS:  cpu time    0.0147: real time    0.0148
    CHARGE:  cpu time    1.4042: real time    1.4094
    MIXING:  cpu time    0.0111: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   10.2661: real time   10.2991

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.8752898E-01  (-0.1664874E-01)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1557875 magnetization       0.4981114

 Broyden mixing:
  rms(total) = 0.74319E-01    rms(broyden)= 0.74317E-01
  rms(prec ) = 0.85130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2251
  1.2251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -963.68980121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.50667503
  PAW double counting   =       893.66121000     -897.28418211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -196.52398235
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87287455 eV

  energy without entropy =       -9.87287455  energy(sigma->0) =       -9.87287455


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




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


    POTLOK:  cpu time    0.7012: real time    0.7046
    SETDIJ:  cpu time    0.1942: real time    0.1948
     EDDAV:  cpu time    4.5901: real time    4.6035
       DOS:  cpu time    0.0105: real time    0.0106
    CHARGE:  cpu time    1.3977: real time    1.4076
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time    6.9065: real time    6.9340

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.2292014E-01  (-0.7590225E-02)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1550791 magnetization       0.4953556

 Broyden mixing:
  rms(total) = 0.19789E-01    rms(broyden)= 0.19789E-01
  rms(prec ) = 0.20988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2376
  0.7637  1.7114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -965.78677865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.55542805
  PAW double counting   =       895.03247937     -898.63431888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.47397039
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.84995442 eV

  energy without entropy =       -9.84995442  energy(sigma->0) =       -9.84995442


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




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


    POTLOK:  cpu time    0.6969: real time    0.7002
    SETDIJ:  cpu time    0.1822: real time    0.1827
     EDDAV:  cpu time    7.9259: real time    7.9486
       DOS:  cpu time    0.0139: real time    0.0140
    CHARGE:  cpu time    1.3812: real time    1.3933
    MIXING:  cpu time    0.0123: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time   10.2123: real time   10.2511

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6030057E-03  (-0.2823255E-03)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1553558 magnetization       0.4953246

 Broyden mixing:
  rms(total) = 0.98591E-02    rms(broyden)= 0.98590E-02
  rms(prec ) = 0.10765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1983
  1.6442  1.2173  0.7334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -965.87023268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.55097720
  PAW double counting   =       894.65389992     -898.24825408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.39415387
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85055742 eV

  energy without entropy =       -9.85055742  energy(sigma->0) =       -9.85055742


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




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


    POTLOK:  cpu time    0.6933: real time    0.6976
    SETDIJ:  cpu time    0.1841: real time    0.1846
     EDDAV:  cpu time    6.2591: real time    6.2767
       DOS:  cpu time    0.0138: real time    0.0139
    CHARGE:  cpu time    1.4031: real time    1.4086
    MIXING:  cpu time    0.0138: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time    8.5672: real time    8.5953

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.6045592E-04  (-0.3525324E-04)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1560660 magnetization       0.4955522

 Broyden mixing:
  rms(total) = 0.36453E-02    rms(broyden)= 0.36453E-02
  rms(prec ) = 0.43698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3116
  1.8492  1.8492  0.8594  0.6887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -965.79027129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54081359
  PAW double counting   =       894.12307021     -897.71496152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.46647496
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85061788 eV

  energy without entropy =       -9.85061788  energy(sigma->0) =       -9.85061788


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




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


    POTLOK:  cpu time    0.7028: real time    0.7057
    SETDIJ:  cpu time    0.1825: real time    0.1830
     EDDAV:  cpu time    6.2499: real time    6.2679
       DOS:  cpu time    0.0140: real time    0.0141
    CHARGE:  cpu time    1.3898: real time    1.3979
    MIXING:  cpu time    0.0144: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    8.5535: real time    8.5830

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1785453E-03  (-0.4651807E-05)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1561130 magnetization       0.4956209

 Broyden mixing:
  rms(total) = 0.14917E-02    rms(broyden)= 0.14917E-02
  rms(prec ) = 0.21842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2859
  2.0434  1.7841  1.1383  0.7898  0.6737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -965.88355231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54250334
  PAW double counting   =       893.92023210     -897.51164205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.37554359
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85079642 eV

  energy without entropy =       -9.85079642  energy(sigma->0) =       -9.85079642


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




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


    POTLOK:  cpu time    0.6965: real time    0.7010
    SETDIJ:  cpu time    0.1822: real time    0.1828
     EDDAV:  cpu time    6.2410: real time    6.2590
       DOS:  cpu time    0.0169: real time    0.0169
    CHARGE:  cpu time    1.3872: real time    1.3989
    MIXING:  cpu time    0.0154: real time    0.0154
    --------------------------------------------
      LOOP:  cpu time    8.5392: real time    8.5741

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1630457E-03  (-0.2259263E-05)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1560019 magnetization       0.4955534

 Broyden mixing:
  rms(total) = 0.80372E-03    rms(broyden)= 0.80363E-03
  rms(prec ) = 0.13928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3064
  2.3646  1.8413  1.1206  1.1206  0.7274  0.6638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -965.97171654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54526466
  PAW double counting   =       893.81094543     -897.40363998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.28901913
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85095947 eV

  energy without entropy =       -9.85095947  energy(sigma->0) =       -9.85095947


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




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


    POTLOK:  cpu time    0.6942: real time    0.6977
    SETDIJ:  cpu time    0.1823: real time    0.1827
     EDDAV:  cpu time    7.8882: real time    7.9126
       DOS:  cpu time    0.0170: real time    0.0171
    CHARGE:  cpu time    1.4048: real time    1.4152
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   10.2034: real time   10.2424

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1514875E-03  (-0.6642892E-06)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559947 magnetization       0.4955562

 Broyden mixing:
  rms(total) = 0.42509E-03    rms(broyden)= 0.42493E-03
  rms(prec ) = 0.91307E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2849
  2.5256  1.8869  1.2203  1.2203  0.8025  0.6956  0.6429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.01489571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54578924
  PAW double counting   =       893.69955365     -897.29251960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.24624462
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85111096 eV

  energy without entropy =       -9.85111096  energy(sigma->0) =       -9.85111096


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




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


    POTLOK:  cpu time    0.6949: real time    0.6992
    SETDIJ:  cpu time    0.1820: real time    0.1824
     EDDAV:  cpu time    7.9058: real time    7.9301
       DOS:  cpu time    0.0171: real time    0.0171
    CHARGE:  cpu time    1.3910: real time    1.3957
    MIXING:  cpu time    0.0184: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   10.2092: real time   10.2431

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1396702E-03  (-0.5838321E-06)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559869 magnetization       0.4955569

 Broyden mixing:
  rms(total) = 0.31085E-03    rms(broyden)= 0.31062E-03
  rms(prec ) = 0.64471E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4351
  2.8105  2.3822  1.7657  1.2689  1.1523  0.7728  0.6930  0.6353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.04967867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54624434
  PAW double counting   =       893.65125277     -897.24440927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.21186587
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85125063 eV

  energy without entropy =       -9.85125063  energy(sigma->0) =       -9.85125063


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




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


    POTLOK:  cpu time    5.4158: real time    5.4329
    SETDIJ:  cpu time    0.1844: real time    0.1849
     EDDAV:  cpu time    7.8954: real time    7.9189
       DOS:  cpu time    0.0169: real time    0.0170
    CHARGE:  cpu time    1.3940: real time    1.3994
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time   14.9276: real time   14.9742

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1537668E-03  (-0.1595101E-05)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559730 magnetization       0.4955539

 Broyden mixing:
  rms(total) = 0.13913E-03    rms(broyden)= 0.13863E-03
  rms(prec ) = 0.31544E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5397
  4.2718  2.4671  1.8240  1.2934  1.1346  0.8270  0.7316  0.6773  0.6304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.09888954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54691790
  PAW double counting   =       893.61459020     -897.20774938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.16347966
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85140439 eV

  energy without entropy =       -9.85140439  energy(sigma->0) =       -9.85140439


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




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


    POTLOK:  cpu time    0.6918: real time    0.6953
    SETDIJ:  cpu time    0.1821: real time    0.1826
     EDDAV:  cpu time    6.2355: real time    6.2568
       DOS:  cpu time    0.0166: real time    0.0167
    CHARGE:  cpu time    1.3808: real time    1.3907
    MIXING:  cpu time    0.0226: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time    8.5294: real time    8.5649

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3985837E-04  (-0.1179076E-06)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559717 magnetization       0.4955539

 Broyden mixing:
  rms(total) = 0.10732E-03    rms(broyden)= 0.10667E-03
  rms(prec ) = 0.24646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5427
  4.5724  2.4627  1.8423  1.4371  1.1371  1.1371  0.8040  0.7316  0.6741  0.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.10590871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54691843
  PAW double counting   =       893.61955033     -897.21266469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.15654569
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85144425 eV

  energy without entropy =       -9.85144425  energy(sigma->0) =       -9.85144425


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




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


    POTLOK:  cpu time    0.6899: real time    0.6947
    SETDIJ:  cpu time    0.1820: real time    0.1826
     EDDAV:  cpu time    7.8928: real time    7.9171
       DOS:  cpu time    0.0206: real time    0.0207
    CHARGE:  cpu time    1.3838: real time    1.3947
    MIXING:  cpu time    0.0240: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time   10.1930: real time   10.2337

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6265435E-04  (-0.3452997E-06)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559670 magnetization       0.4955549

 Broyden mixing:
  rms(total) = 0.69106E-04    rms(broyden)= 0.68090E-04
  rms(prec ) = 0.13270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6344
  5.1121  2.6797  2.4244  1.7985  1.2591  1.1439  0.8185  0.7196  0.7196  0.6269
  0.6764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11277656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54686783
  PAW double counting   =       893.63808374     -897.23108605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14980194
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85150691 eV

  energy without entropy =       -9.85150691  energy(sigma->0) =       -9.85150691


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




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


    POTLOK:  cpu time    0.6903: real time    0.6951
    SETDIJ:  cpu time    0.1816: real time    0.1821
     EDDAV:  cpu time    4.5911: real time    4.6049
       DOS:  cpu time    0.0164: real time    0.0165
    CHARGE:  cpu time    1.3961: real time    1.4049
    MIXING:  cpu time    0.0259: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    6.9016: real time    6.9295

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2554719E-04  (-0.6451886E-07)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559649 magnetization       0.4955548

 Broyden mixing:
  rms(total) = 0.40787E-04    rms(broyden)= 0.39041E-04
  rms(prec ) = 0.80839E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7459
  6.1869  3.5111  2.4392  1.8085  1.3120  1.0764  1.0764  0.8159  0.7376  0.7030
  0.6250  0.6584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11490247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54681994
  PAW double counting   =       893.64174751     -897.23471926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14768426
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85153245 eV

  energy without entropy =       -9.85153245  energy(sigma->0) =       -9.85153245


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




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


    POTLOK:  cpu time    0.6893: real time    0.6945
    SETDIJ:  cpu time    0.1829: real time    0.1835
     EDDAV:  cpu time    7.9012: real time    7.9249
       DOS:  cpu time    0.0208: real time    0.0208
    CHARGE:  cpu time    1.3922: real time    1.4016
    MIXING:  cpu time    0.0296: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time   10.2160: real time   10.2550

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1627856E-04  (-0.3347694E-07)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559646 magnetization       0.4955541

 Broyden mixing:
  rms(total) = 0.33520E-04    rms(broyden)= 0.31372E-04
  rms(prec ) = 0.56871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7434
  6.5916  3.6825  2.4392  1.8141  1.4083  1.1707  1.1707  0.8113  0.8113  0.7819
  0.7025  0.6242  0.6562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11506007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54676424
  PAW double counting   =       893.63512508     -897.22811505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14746902
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85154873 eV

  energy without entropy =       -9.85154873  energy(sigma->0) =       -9.85154873


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




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


    POTLOK:  cpu time    0.6973: real time    0.7007
    SETDIJ:  cpu time    0.1826: real time    0.1831
     EDDAV:  cpu time    6.2538: real time    6.2723
       DOS:  cpu time    0.0209: real time    0.0210
    CHARGE:  cpu time    1.3833: real time    1.3953
    MIXING:  cpu time    0.0282: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time    8.5662: real time    8.6009

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1193200E-04  (-0.2652670E-07)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559644 magnetization       0.4955538

 Broyden mixing:
  rms(total) = 0.23184E-04    rms(broyden)= 0.19954E-04
  rms(prec ) = 0.34353E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8448
  7.4135  4.1377  2.5700  2.3686  1.7957  1.3164  1.0646  1.0051  0.7744  0.6982
  0.6982  0.6236  0.7035  0.6582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11504324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54672572
  PAW double counting   =       893.62835376     -897.22136611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14743687
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85156066 eV

  energy without entropy =       -9.85156066  energy(sigma->0) =       -9.85156066


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




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


    POTLOK:  cpu time    0.6880: real time    0.6912
    SETDIJ:  cpu time    0.1826: real time    0.1832
     EDDAV:  cpu time    7.8999: real time    7.9238
       DOS:  cpu time    0.0210: real time    0.0211
    CHARGE:  cpu time    1.3901: real time    1.3952
    MIXING:  cpu time    0.0319: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   10.2135: real time   10.2465

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8301705E-05  (-0.1915771E-07)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559647 magnetization       0.4955534

 Broyden mixing:
  rms(total) = 0.15878E-04    rms(broyden)= 0.10619E-04
  rms(prec ) = 0.17668E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8980
  8.1688  4.6015  2.9640  2.4238  1.8001  1.3367  1.0948  1.0948  0.7524  0.7524
  0.8039  0.7216  0.6843  0.6229  0.6482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11492352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54669302
  PAW double counting   =       893.62368327     -897.21671298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14751484
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85156896 eV

  energy without entropy =       -9.85156896  energy(sigma->0) =       -9.85156896


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




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


    POTLOK:  cpu time    0.6898: real time    0.6931
    SETDIJ:  cpu time    0.1823: real time    0.1828
     EDDAV:  cpu time    4.5910: real time    4.6040
       DOS:  cpu time    0.0197: real time    0.0198
    CHARGE:  cpu time    1.3936: real time    1.4009
    MIXING:  cpu time    0.0355: real time    0.0356
    --------------------------------------------
      LOOP:  cpu time    6.9119: real time    6.9362

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2202939E-05  ( 0.2031868E-09)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559645 magnetization       0.4955534

 Broyden mixing:
  rms(total) = 0.13718E-04    rms(broyden)= 0.69880E-05
  rms(prec ) = 0.12056E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9040
  8.5104  4.8298  3.1024  2.4390  1.8050  1.5119  1.2654  1.1314  0.9358  0.7422
  0.7422  0.7802  0.7313  0.6773  0.6211  0.6390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11506221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54669529
  PAW double counting   =       893.62472628     -897.21775291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14738371
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85157117 eV

  energy without entropy =       -9.85157117  energy(sigma->0) =       -9.85157117


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




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


    POTLOK:  cpu time    0.6840: real time    0.6878
    SETDIJ:  cpu time    0.1827: real time    0.1832
     EDDAV:  cpu time    7.9119: real time    7.9353
       DOS:  cpu time    0.0245: real time    0.0245
    CHARGE:  cpu time    1.3863: real time    1.3973
    MIXING:  cpu time    0.0386: real time    0.0387
    --------------------------------------------
      LOOP:  cpu time   10.2279: real time   10.2668

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1886959E-05  ( 0.1811511E-09)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559642 magnetization       0.4955533

 Broyden mixing:
  rms(total) = 0.12344E-04    rms(broyden)= 0.36078E-05
  rms(prec ) = 0.62872E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9682
  8.9758  5.2267  3.4139  2.5282  2.3455  1.7981  1.2994  1.0917  1.0917  0.7362
  0.7362  0.8369  0.7447  0.7140  0.6686  0.6333  0.6177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11525279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54670220
  PAW double counting   =       893.62720097     -897.22022075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14720876
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85157305 eV

  energy without entropy =       -9.85157305  energy(sigma->0) =       -9.85157305


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




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


    POTLOK:  cpu time    0.6832: real time    0.6874
    SETDIJ:  cpu time    0.1828: real time    0.1832
     EDDAV:  cpu time    7.0516: real time    7.0718
       DOS:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    7.9421: real time    7.9670

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6289961E-06  ( 0.1995670E-08)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.1559642 magnetization       0.4955533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       233.53933280
  -Hartree energ DENC   =      -966.11527085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.54670173
  PAW double counting   =       893.62804440     -897.22106029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.14719475
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.85157368 eV

  energy without entropy =       -9.85157368  energy(sigma->0) =       -9.85157368


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215
  (the norm of the test charge is              1.0000)
       1 -83.8744       2 -83.8744



 E-fermi : -11.6306     XC(G=0):  -0.1797     alpha+bet : -0.0443


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.0881      1.00000
      2     -20.4616      1.00000
      3     -13.5248      1.00000
      4     -13.5248      1.00000
      5     -13.5034      1.00000
      6      -6.7874      1.00000
      7      -6.7874      1.00000
      8      -0.2182      0.00000
      9       0.3258      0.00000
     10       0.4296      0.00000
     11       0.5419      0.00000
     12       0.5426      0.00000
     13       0.6628      0.00000
     14       0.6655      0.00000
     15       1.0041      0.00000
     16       1.1012      0.00000
     17       1.1016      0.00000
     18       1.1399      0.00000
     19       1.2864      0.00000
     20       1.2872      0.00000
     21       1.2935      0.00000
     22       1.3122      0.00000
     23       1.3144      0.00000
     24       1.3476      0.00000
     25       1.3480      0.00000
     26       1.3545      0.00000
     27       1.8110      0.00000
     28       1.8746      0.00000
     29       1.8747      0.00000
     30       1.9283      0.00000
     31       1.9368      0.00000
     32       1.9370      0.00000
     33       1.9370      0.00000
     34       1.9981      0.00000
     35       2.4594      0.00000
     36       2.4824      0.00000
     37       2.5091      0.00000
     38       2.5312      0.00000
     39       2.5344      0.00000
     40       2.6543      0.00000
     41       2.8614      0.00000
     42       3.0419      0.00000
     43       3.0442      0.00000
     44       3.0667      0.00000
     45       3.1054      0.00000
     46       3.1067      0.00000
     47       3.1313      0.00000
     48       3.1333      0.00000
     49       3.2566      0.00000
     50       3.2667      0.00000
     51       3.2671      0.00000
     52       3.2913      0.00000
     53       3.3102      0.00000
     54       3.3108      0.00000
     55       3.3150      0.00000
     56       3.3372      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8838      1.00000
      2     -18.6692      1.00000
      3     -12.5623      1.00000
      4     -11.6772      1.00000
      5     -11.6772      1.00000
      6      -4.4972      0.00000
      7      -4.4972      0.00000
      8      -0.1268      0.00000
      9       0.3945      0.00000
     10       0.5502      0.00000
     11       0.5923      0.00000
     12       0.5930      0.00000
     13       0.6683      0.00000
     14       0.6720      0.00000
     15       1.0919      0.00000
     16       1.1541      0.00000
     17       1.1545      0.00000
     18       1.1743      0.00000
     19       1.3089      0.00000
     20       1.3182      0.00000
     21       1.3222      0.00000
     22       1.3245      0.00000
     23       1.3253      0.00000
     24       1.3518      0.00000
     25       1.3521      0.00000
     26       1.3618      0.00000
     27       1.8661      0.00000
     28       1.8992      0.00000
     29       1.8993      0.00000
     30       1.9452      0.00000
     31       1.9480      0.00000
     32       1.9768      0.00000
     33       1.9768      0.00000
     34       2.0161      0.00000
     35       2.5190      0.00000
     36       2.5534      0.00000
     37       2.5546      0.00000
     38       2.5752      0.00000
     39       2.5786      0.00000
     40       2.6720      0.00000
     41       2.9910      0.00000
     42       3.0877      0.00000
     43       3.0932      0.00000
     44       3.0956      0.00000
     45       3.1296      0.00000
     46       3.1555      0.00000
     47       3.2195      0.00000
     48       3.2216      0.00000
     49       3.2893      0.00000
     50       3.2896      0.00000
     51       3.3010      0.00000
     52       3.3143      0.00000
     53       3.3244      0.00000
     54       3.3249      0.00000
     55       3.3388      0.00000
     56       3.3474      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 14.568 -17.914   0.000  -0.139   0.000  -0.000   0.174  -0.000
-17.914  22.062  -0.000   0.177  -0.000   0.000  -0.223   0.000
  0.000  -0.000 -11.424   0.000   0.000  14.316  -0.000  -0.000
 -0.139   0.177   0.000 -11.436   0.000  -0.000  14.319  -0.000
  0.000  -0.000   0.000   0.000 -11.424  -0.000  -0.000  14.316
 -0.000   0.000  14.316  -0.000  -0.000 -17.901   0.000   0.000
  0.174  -0.223  -0.000  14.319  -0.000   0.000 -17.888   0.000
 -0.000   0.000  -0.000  -0.000  14.316   0.000   0.000 -17.901
 pseudopotential strength for first ion, spin component:           2
 14.036 -17.227   0.000  -0.138   0.000  -0.000   0.174  -0.000
-17.227  21.177  -0.000   0.176  -0.000   0.000  -0.222   0.000
  0.000  -0.000 -10.808   0.000   0.000  13.452  -0.000  -0.000
 -0.138   0.176   0.000 -11.225   0.000  -0.000  14.024  -0.000
  0.000  -0.000   0.000   0.000 -10.808  -0.000  -0.000  13.452
 -0.000   0.000  13.452  -0.000  -0.000 -16.681   0.000   0.000
  0.174  -0.222  -0.000  14.024  -0.000   0.000 -17.471   0.000
 -0.000   0.000  -0.000  -0.000  13.452   0.000   0.000 -16.681
 total augmentation occupancy for first ion, spin component:           1
  2.472   0.337   0.000   0.601   0.000   0.000   0.283   0.000
  0.337   0.192   0.000   0.592   0.000   0.000   0.181   0.000
  0.000   0.000   1.716   0.000   0.000   0.097   0.000   0.000
  0.601   0.592   0.000   2.543   0.000   0.000   0.588   0.000
  0.000   0.000   0.000   0.000   1.716   0.000   0.000   0.097
  0.000   0.000   0.097   0.000   0.000   0.035   0.000   0.000
  0.283   0.181   0.000   0.588   0.000   0.000   0.173   0.000
  0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.035
 total augmentation occupancy for first ion, spin component:           2
 -0.102  -0.057   0.000  -0.019   0.000  -0.000  -0.016   0.000
 -0.057  -0.008   0.000  -0.010   0.000   0.000  -0.006   0.000
  0.000   0.000   0.318   0.000  -0.000  -0.099   0.000  -0.000
 -0.019  -0.010   0.000  -0.038   0.000   0.000  -0.019   0.000
  0.000   0.000  -0.000   0.000   0.318   0.000   0.000  -0.099
 -0.000   0.000  -0.099   0.000   0.000   0.008   0.000  -0.000
 -0.016  -0.006   0.000  -0.019   0.000   0.000  -0.006   0.000
  0.000   0.000  -0.000   0.000  -0.099  -0.000   0.000   0.008


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.607   3.315   0.000   4.922
    2        1.607   3.315   0.000   4.922
--------------------------------------------------
tot          3.214   6.629   0.000   9.843



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.010   0.796   0.000   0.806
    2        0.010   0.796   0.000   0.806
--------------------------------------------------
tot          0.020   1.591   0.000   1.612

    CHARGE:  cpu time    1.3872: real time    1.3930
    FORLOC:  cpu time    0.0040: real time    0.0040
    FORNL :  cpu time    1.1234: real time    1.1264
    STRESS:  cpu time    4.4889: real time    4.5013
    FORCOR:  cpu time    0.3219: real time    0.3228
    FORHAR:  cpu time    0.0378: real time    0.0380
    MIXING:  cpu time    0.0403: real time    0.0404
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.16458     0.16458     0.16458
  Ewald     -65.67981   -65.54797   364.76705    -0.00000    -0.00000     0.00000
  Hartree   256.58990   256.72036   452.80490     0.00000     0.00000     0.00000
  E(xc)     -59.31671   -59.31671   -58.13347    -0.00000     0.00000     0.00000
  Local    -373.56548  -373.82780  -953.57709    -0.00000     0.00000     0.00000
  n-local   -43.70017   -43.70011   -48.06686     0.00000     0.00000     0.00000
  augment    13.11293    13.11296    10.49012     0.00000    -0.00010    -0.00010
  Kinetic   272.38720   272.38722   233.86825    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00756    -0.00747     2.31747     0.00000    -0.00010    -0.00010
  in kB      -0.00359    -0.00354     1.09942     0.00000    -0.00005    -0.00005
  external pressure =        0.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.010000000 15.000000000 15.000000000     0.066622252  0.066666667  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.127E-05 -.131E-05 0.298E+03   0.169E-16 -.130E-17 -.354E+03   -.172E-04 -.170E-04 0.542E+02   -.477E-07 0.318E-07 0.131E-04
   0.148E-05 0.145E-05 -.298E+03   -.169E-16 0.160E-16 0.354E+03   0.193E-04 0.185E-04 -.542E+02   0.372E-07 0.571E-07 -.185E-04
 -----------------------------------------------------------------------------------------------
   0.210E-06 0.147E-06 0.965E-05   -.246E-19 0.147E-16 0.000E+00   0.205E-05 0.154E-05 -.113E-03   -.105E-07 0.889E-07 -.542E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000020     -0.000019     -1.925923
      0.00000      0.00000      1.20800         0.000020      0.000019      1.925923
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.000109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.85157368 eV

  energy  without entropy=       -9.85157368  energy(sigma->0) =       -9.85157368



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


    POTLOK:  cpu time    0.8646: real time    0.8673


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




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


    WAVPRE:  cpu time   23.3898: real time   24.3494
    FEWALD:  cpu time    0.0022: real time    0.0023
    ORTHCH:  cpu time    0.1147: real time    0.1150
     LOOP+:  cpu time  207.2452: real time  208.9747


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


    POTLOK:  cpu time    0.8317: real time    0.8457
    SETDIJ:  cpu time    0.1982: real time    0.1988
     EDDAV:  cpu time    5.3938: real time    5.4086
       DOS:  cpu time    0.0212: real time    0.0212
    CHARGE:  cpu time    1.4032: real time    1.4075
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    7.8576: real time    7.8913

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.6591198E+00  (-0.1060489E+02)
 number of electron      12.0000001 magnetization       2.0000000
 augmentation part        1.0347814 magnetization       0.4765351

 Broyden mixing:
  rms(total) = 0.38753E+00    rms(broyden)= 0.38751E+00
  rms(prec ) = 0.39963E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -922.52569467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.85106350
  PAW double counting   =       893.62789293     -897.22090888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -179.32949581
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.19245325 eV

  energy without entropy =       -9.19245325  energy(sigma->0) =       -9.19245325


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




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


    POTLOK:  cpu time    0.7147: real time    0.7170
    SETDIJ:  cpu time    0.1818: real time    0.1823
     EDDAV:  cpu time    7.8786: real time    7.9009
       DOS:  cpu time    0.0171: real time    0.0172
    CHARGE:  cpu time    1.4079: real time    1.4129
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   10.2102: real time   10.2404

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1067521E-01  (-0.7435873E-01)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0537981 magnetization       0.4912521

 Broyden mixing:
  rms(total) = 0.15256E+00    rms(broyden)= 0.15255E+00
  rms(prec ) = 0.15628E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -916.90033682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.48447884
  PAW double counting   =       847.18678220     -850.65805701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -184.72068536
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.20312847 eV

  energy without entropy =       -9.20312847  energy(sigma->0) =       -9.20312847


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




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


    POTLOK:  cpu time    0.6885: real time    0.6915
    SETDIJ:  cpu time    0.1819: real time    0.1824
     EDDAV:  cpu time    7.8876: real time    7.9133
       DOS:  cpu time    0.0136: real time    0.0137
    CHARGE:  cpu time    1.3932: real time    1.3980
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time   10.1759: real time   10.2100

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1502306E-01  (-0.5268027E-02)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0594919 magnetization       0.4936207

 Broyden mixing:
  rms(total) = 0.66283E-01    rms(broyden)= 0.66283E-01
  rms(prec ) = 0.68579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0829
  1.4335  0.7324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.64329498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.39819490
  PAW double counting   =       825.07589808     -828.50092468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -185.95271452
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.21815152 eV

  energy without entropy =       -9.21815152  energy(sigma->0) =       -9.21815152


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




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


    POTLOK:  cpu time    0.6879: real time    0.6903
    SETDIJ:  cpu time    0.1825: real time    0.1831
     EDDAV:  cpu time    6.2403: real time    6.2583
       DOS:  cpu time    0.0136: real time    0.0137
    CHARGE:  cpu time    1.4007: real time    1.4098
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    8.5363: real time    8.5664

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1307674E-02  (-0.9188382E-03)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0630411 magnetization       0.4951355

 Broyden mixing:
  rms(total) = 0.25908E-01    rms(broyden)= 0.25908E-01
  rms(prec ) = 0.26882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1428
  1.8471  0.8623  0.7189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -914.87501337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34478709
  PAW double counting   =       800.37824642     -803.77973719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.69243183
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.21945920 eV

  energy without entropy =       -9.21945920  energy(sigma->0) =       -9.21945920


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




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


    POTLOK:  cpu time    0.6877: real time    0.6919
    SETDIJ:  cpu time    0.1827: real time    0.1832
     EDDAV:  cpu time    7.8908: real time    7.9158
       DOS:  cpu time    0.0138: real time    0.0139
    CHARGE:  cpu time    1.3936: real time    1.4019
    MIXING:  cpu time    0.0132: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   10.1819: real time   10.2200

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1254787E-02  (-0.6743309E-04)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0629099 magnetization       0.4951969

 Broyden mixing:
  rms(total) = 0.10608E-01    rms(broyden)= 0.10608E-01
  rms(prec ) = 0.11139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2781
  2.3796  1.2756  0.7687  0.6887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -914.99832350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34558774
  PAW double counting   =       789.46039678     -792.85824762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.57481707
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22071398 eV

  energy without entropy =       -9.22071398  energy(sigma->0) =       -9.22071398


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




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


    POTLOK:  cpu time    0.7276: real time    0.7306
    SETDIJ:  cpu time    0.1820: real time    0.1825
     EDDAV:  cpu time    7.0349: real time    7.0568
       DOS:  cpu time    0.0137: real time    0.0138
    CHARGE:  cpu time    1.3964: real time    1.4009
    MIXING:  cpu time    0.0137: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time    9.3682: real time    9.3982

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.8285949E-03  (-0.2125228E-04)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625677 magnetization       0.4949026

 Broyden mixing:
  rms(total) = 0.21159E-02    rms(broyden)= 0.21159E-02
  rms(prec ) = 0.26079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2206
  2.5257  1.3616  0.8194  0.7423  0.6537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.12467553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.35070533
  PAW double counting   =       784.07916208     -787.48020862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.45121552
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22154258 eV

  energy without entropy =       -9.22154258  energy(sigma->0) =       -9.22154258


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




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


    POTLOK:  cpu time    0.6877: real time    0.6924
    SETDIJ:  cpu time    0.1816: real time    0.1822
     EDDAV:  cpu time    6.2370: real time    6.2594
       DOS:  cpu time    0.0166: real time    0.0167
    CHARGE:  cpu time    1.3909: real time    1.4011
    MIXING:  cpu time    0.0158: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time    8.5295: real time    8.5675

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3462043E-03  (-0.1347743E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625462 magnetization       0.4949162

 Broyden mixing:
  rms(total) = 0.99126E-03    rms(broyden)= 0.99120E-03
  rms(prec ) = 0.15799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1977
  2.5450  1.4284  1.0665  0.8020  0.7097  0.6349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.12846655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.35065342
  PAW double counting   =       783.70055482     -787.10128792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.44803224
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22188878 eV

  energy without entropy =       -9.22188878  energy(sigma->0) =       -9.22188878


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




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


    POTLOK:  cpu time    0.6837: real time    0.6860
    SETDIJ:  cpu time    0.1823: real time    0.1828
     EDDAV:  cpu time    6.2307: real time    6.2499
       DOS:  cpu time    0.0170: real time    0.0171
    CHARGE:  cpu time    1.3784: real time    1.3903
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time    8.5090: real time    8.5430

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2980503E-03  (-0.1140720E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625405 magnetization       0.4949229

 Broyden mixing:
  rms(total) = 0.53303E-03    rms(broyden)= 0.53292E-03
  rms(prec ) = 0.10139E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3229
  2.5460  2.3666  1.3582  0.8881  0.7820  0.6921  0.6271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.12139881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.35004487
  PAW double counting   =       783.64868327     -787.04979361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.45441224
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22218683 eV

  energy without entropy =       -9.22218683  energy(sigma->0) =       -9.22218683


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




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


    POTLOK:  cpu time    0.6815: real time    0.6837
    SETDIJ:  cpu time    0.1814: real time    0.1819
     EDDAV:  cpu time    7.8862: real time    7.9096
       DOS:  cpu time    0.0173: real time    0.0173
    CHARGE:  cpu time    1.4072: real time    1.4164
    MIXING:  cpu time    0.0194: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time   10.1929: real time   10.2284

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2409978E-03  (-0.1736524E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625507 magnetization       0.4949375

 Broyden mixing:
  rms(total) = 0.25713E-03    rms(broyden)= 0.25691E-03
  rms(prec ) = 0.56764E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3400
  2.8937  2.5584  1.3774  1.0164  0.8284  0.7342  0.6837  0.6278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.11131650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34935644
  PAW double counting   =       783.69794533     -787.09916599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46393680
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22242783 eV

  energy without entropy =       -9.22242783  energy(sigma->0) =       -9.22242783


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




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


    POTLOK:  cpu time    0.7068: real time    0.7098
    SETDIJ:  cpu time    0.1822: real time    0.1828
     EDDAV:  cpu time    5.3896: real time    5.4047
       DOS:  cpu time    0.0142: real time    0.0143
    CHARGE:  cpu time    1.3807: real time    1.3907
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    7.6940: real time    7.7228

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.1085582E-03  (-0.5521915E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625575 magnetization       0.4949388

 Broyden mixing:
  rms(total) = 0.21397E-03    rms(broyden)= 0.21371E-03
  rms(prec ) = 0.41371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3242
  3.1791  2.5453  1.4013  1.1723  0.8901  0.7767  0.6961  0.6283  0.6283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10906415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34915002
  PAW double counting   =       783.71969200     -787.12090366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46610028
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22253639 eV

  energy without entropy =       -9.22253639  energy(sigma->0) =       -9.22253639


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




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


    POTLOK:  cpu time    0.6823: real time    0.6845
    SETDIJ:  cpu time    0.1813: real time    0.1818
     EDDAV:  cpu time    7.0416: real time    7.0657
       DOS:  cpu time    0.0169: real time    0.0170
    CHARGE:  cpu time    1.3893: real time    1.3988
    MIXING:  cpu time    0.0232: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time    9.3346: real time    9.3711

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6828938E-04  (-0.3044795E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625600 magnetization       0.4949381

 Broyden mixing:
  rms(total) = 0.12380E-03    rms(broyden)= 0.12334E-03
  rms(prec ) = 0.27750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  3.9616  2.5034  2.1466  1.3687  0.9851  0.8289  0.7291  0.6876  0.6237  0.6135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10832527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34906683
  PAW double counting   =       783.71862594     -787.11982519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46683666
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22260468 eV

  energy without entropy =       -9.22260468  energy(sigma->0) =       -9.22260468


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




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


    POTLOK:  cpu time    0.6823: real time    0.6862
    SETDIJ:  cpu time    0.1817: real time    0.1822
     EDDAV:  cpu time    5.3870: real time    5.4039
       DOS:  cpu time    0.0178: real time    0.0179
    CHARGE:  cpu time    1.3781: real time    1.3897
    MIXING:  cpu time    0.0230: real time    0.0230
    --------------------------------------------
      LOOP:  cpu time    7.6700: real time    7.7029

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.4672837E-04  (-0.2056176E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625598 magnetization       0.4949371

 Broyden mixing:
  rms(total) = 0.73108E-04    rms(broyden)= 0.72333E-04
  rms(prec ) = 0.18437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5418
  4.7385  2.5590  2.5590  1.3910  1.2790  0.9693  0.8084  0.7210  0.6839  0.6253
  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10782335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34904285
  PAW double counting   =       783.71546033     -787.11665873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46736221
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22265141 eV

  energy without entropy =       -9.22265141  energy(sigma->0) =       -9.22265141


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.6851: real time    0.6874
    SETDIJ:  cpu time    0.1815: real time    0.1820
     EDDAV:  cpu time    7.0487: real time    7.0691
       DOS:  cpu time    0.0204: real time    0.0205
    CHARGE:  cpu time    1.3867: real time    1.3947
    MIXING:  cpu time    0.0259: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    9.3484: real time    9.3798

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3232144E-04  (-0.1132804E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625583 magnetization       0.4949382

 Broyden mixing:
  rms(total) = 0.52222E-04    rms(broyden)= 0.51131E-04
  rms(prec ) = 0.10822E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5951
  5.3561  2.9144  2.5194  1.6798  1.3604  1.0153  0.8503  0.7684  0.6977  0.6977
  0.6242  0.6578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10663275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34904495
  PAW double counting   =       783.72413170     -787.12533625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46858107
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22268373 eV

  energy without entropy =       -9.22268373  energy(sigma->0) =       -9.22268373


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.6949: real time    0.7113
    SETDIJ:  cpu time    0.1829: real time    0.1835
     EDDAV:  cpu time    6.2322: real time    6.2526
       DOS:  cpu time    0.0208: real time    0.0209
    CHARGE:  cpu time    1.3770: real time    1.3884
    MIXING:  cpu time    0.0279: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    8.5357: real time    8.5847

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1073721E-04  (-0.2196588E-07)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625580 magnetization       0.4949378

 Broyden mixing:
  rms(total) = 0.44478E-04    rms(broyden)= 0.43192E-04
  rms(prec ) = 0.78956E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5961
  5.6432  3.0897  2.5067  1.8873  1.3630  1.1000  0.9745  0.8032  0.6885  0.6885
  0.7189  0.6235  0.6617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10619925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34903498
  PAW double counting   =       783.72391648     -787.12512232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46901404
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22269447 eV

  energy without entropy =       -9.22269447  energy(sigma->0) =       -9.22269447


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.6852: real time    0.6884
    SETDIJ:  cpu time    0.1818: real time    0.1823
     EDDAV:  cpu time    7.8905: real time    7.9144
       DOS:  cpu time    0.0205: real time    0.0206
    CHARGE:  cpu time    1.3851: real time    1.3902
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time   10.1918: real time   10.2246

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1075877E-04  (-0.1147051E-07)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625580 magnetization       0.4949374

 Broyden mixing:
  rms(total) = 0.30410E-04    rms(broyden)= 0.28496E-04
  rms(prec ) = 0.45143E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7144
  6.4380  3.6872  2.5078  2.5078  1.5676  1.3646  1.0224  0.8650  0.7779  0.7067
  0.6534  0.6227  0.6403  0.6403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10590326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34901851
  PAW double counting   =       783.71860815     -787.11981285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46930546
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22270522 eV

  energy without entropy =       -9.22270522  energy(sigma->0) =       -9.22270522


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.6848: real time    0.6871
    SETDIJ:  cpu time    0.1824: real time    0.1829
     EDDAV:  cpu time    7.9059: real time    7.9298
       DOS:  cpu time    0.0206: real time    0.0207
    CHARGE:  cpu time    1.3846: real time    1.3905
    MIXING:  cpu time    0.0319: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   10.2103: real time   10.2430

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5815631E-05  (-0.5842937E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625584 magnetization       0.4949377

 Broyden mixing:
  rms(total) = 0.16708E-04    rms(broyden)= 0.12899E-04
  rms(prec ) = 0.22373E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8017
  7.5254  4.2517  2.7587  2.5136  1.6809  1.3566  1.0932  0.9709  0.8313  0.7539
  0.6594  0.6594  0.6988  0.6478  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10572593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34900435
  PAW double counting   =       783.71561290     -787.11681082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46948122
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22271104 eV

  energy without entropy =       -9.22271104  energy(sigma->0) =       -9.22271104


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.6855: real time    0.6877
    SETDIJ:  cpu time    0.1821: real time    0.1826
     EDDAV:  cpu time    7.8831: real time    7.9073
       DOS:  cpu time    0.0248: real time    0.0249
    CHARGE:  cpu time    1.3808: real time    1.3916
    MIXING:  cpu time    0.0356: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time   10.1918: real time   10.2298

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3436153E-05  (-0.1997144E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625586 magnetization       0.4949377

 Broyden mixing:
  rms(total) = 0.14225E-04    rms(broyden)= 0.94636E-05
  rms(prec ) = 0.14663E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8343
  8.1250  4.4923  2.8707  2.5111  1.8197  1.4243  1.3790  1.0318  0.8884  0.7928
  0.6705  0.6705  0.7260  0.6819  0.6398  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10566049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34899691
  PAW double counting   =       783.71654401     -787.11774464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46953994
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22271448 eV

  energy without entropy =       -9.22271448  energy(sigma->0) =       -9.22271448


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time    0.7188: real time    0.7216
    SETDIJ:  cpu time    0.1812: real time    0.1817
     EDDAV:  cpu time    7.8897: real time    7.9155
       DOS:  cpu time    0.0247: real time    0.0248
    CHARGE:  cpu time    1.3994: real time    1.4050
    MIXING:  cpu time    0.0381: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time   10.2519: real time   10.2868

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2454700E-05  (-0.1942814E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625586 magnetization       0.4949376

 Broyden mixing:
  rms(total) = 0.11487E-04    rms(broyden)= 0.43782E-05
  rms(prec ) = 0.66879E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9275
  8.9098  4.9304  3.2177  2.5195  2.5046  1.6642  1.3570  1.1138  0.9714  0.8482
  0.7670  0.6612  0.6612  0.7192  0.6712  0.6231  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10565679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34899393
  PAW double counting   =       783.71835747     -787.11956044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46954079
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22271693 eV

  energy without entropy =       -9.22271693  energy(sigma->0) =       -9.22271693


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.6851: real time    0.6903
    SETDIJ:  cpu time    0.1826: real time    0.1832
     EDDAV:  cpu time    7.8935: real time    7.9168
       DOS:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    8.7858: real time    8.8148

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8504242E-06  ( 0.9396759E-09)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.0625586 magnetization       0.4949376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       176.48681640
  -Hartree energ DENC   =      -915.10566150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.34899421
  PAW double counting   =       783.71887246     -787.12007670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -186.46953594
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.22271778 eV

  energy without entropy =       -9.22271778  energy(sigma->0) =       -9.22271778


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215
  (the norm of the test charge is              1.0000)
       1 -83.7830       2 -83.7830



 E-fermi : -10.2837     XC(G=0):  -0.1876     alpha+bet : -0.0443


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7917      1.00000
      2     -21.8814      1.00000
      3     -13.0408      1.00000
      4     -12.1844      1.00000
      5     -12.1844      1.00000
      6      -7.9902      1.00000
      7      -7.9902      1.00000
      8      -1.7065      0.00000
      9      -0.2238      0.00000
     10       0.3271      0.00000
     11       0.5509      0.00000
     12       0.5516      0.00000
     13       0.6090      0.00000
     14       0.6616      0.00000
     15       0.6679      0.00000
     16       1.1177      0.00000
     17       1.1181      0.00000
     18       1.1314      0.00000
     19       1.1963      0.00000
     20       1.2828      0.00000
     21       1.2871      0.00000
     22       1.2879      0.00000
     23       1.3118      0.00000
     24       1.3279      0.00000
     25       1.3389      0.00000
     26       1.3393      0.00000
     27       1.3616      0.00000
     28       1.8834      0.00000
     29       1.8835      0.00000
     30       1.9228      0.00000
     31       1.9394      0.00000
     32       1.9417      0.00000
     33       1.9418      0.00000
     34       1.9450      0.00000
     35       1.9932      0.00000
     36       2.4738      0.00000
     37       2.5172      0.00000
     38       2.5323      0.00000
     39       2.5356      0.00000
     40       2.5833      0.00000
     41       2.6512      0.00000
     42       3.0631      0.00000
     43       3.0654      0.00000
     44       3.0669      0.00000
     45       3.1085      0.00000
     46       3.1117      0.00000
     47       3.1260      0.00000
     48       3.1280      0.00000
     49       3.1714      0.00000
     50       3.2628      0.00000
     51       3.2634      0.00000
     52       3.2706      0.00000
     53       3.3095      0.00000
     54       3.3103      0.00000
     55       3.3115      0.00000
     56       3.3135      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.4600      1.00000
      2     -20.0803      1.00000
      3     -12.2161      1.00000
      4     -10.3251      1.00000
      5     -10.3251      1.00000
      6      -5.7513      0.00000
      7      -5.7513      0.00000
      8      -0.7823      0.00000
      9      -0.1621      0.00000
     10       0.3708      0.00000
     11       0.5801      0.00000
     12       0.5809      0.00000
     13       0.6638      0.00000
     14       0.6700      0.00000
     15       0.6713      0.00000
     16       1.1465      0.00000
     17       1.1469      0.00000
     18       1.1583      0.00000
     19       1.2770      0.00000
     20       1.2907      0.00000
     21       1.3129      0.00000
     22       1.3138      0.00000
     23       1.3140      0.00000
     24       1.3320      0.00000
     25       1.3403      0.00000
     26       1.3407      0.00000
     27       1.3659      0.00000
     28       1.8986      0.00000
     29       1.8987      0.00000
     30       1.9218      0.00000
     31       1.9555      0.00000
     32       1.9673      0.00000
     33       1.9673      0.00000
     34       1.9790      0.00000
     35       2.0064      0.00000
     36       2.4890      0.00000
     37       2.5345      0.00000
     38       2.5660      0.00000
     39       2.5694      0.00000
     40       2.6137      0.00000
     41       2.6682      0.00000
     42       3.0788      0.00000
     43       3.1054      0.00000
     44       3.1078      0.00000
     45       3.1167      0.00000
     46       3.1329      0.00000
     47       3.1846      0.00000
     48       3.1866      0.00000
     49       3.2277      0.00000
     50       3.2743      0.00000
     51       3.2747      0.00000
     52       3.2958      0.00000
     53       3.3158      0.00000
     54       3.3165      0.00000
     55       3.3262      0.00000
     56       3.3336      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 14.556 -17.900   0.000  -0.082  -0.000  -0.000   0.102   0.000
-17.900  22.046  -0.000   0.105   0.000   0.000  -0.132  -0.000
  0.000  -0.000 -11.439   0.000   0.000  14.342  -0.000  -0.000
 -0.082   0.105   0.000 -11.401   0.000  -0.000  14.280  -0.000
 -0.000   0.000   0.000   0.000 -11.439  -0.000  -0.000  14.342
 -0.000   0.000  14.342  -0.000  -0.000 -17.942   0.000   0.000
  0.102  -0.132  -0.000  14.280  -0.000   0.000 -17.844   0.000
  0.000  -0.000  -0.000  -0.000  14.342   0.000   0.000 -17.942
 pseudopotential strength for first ion, spin component:           2
 14.027 -17.217  -0.000  -0.079  -0.000   0.000   0.099   0.000
-17.217  21.166   0.000   0.101   0.000  -0.000  -0.128  -0.000
 -0.000   0.000 -10.833  -0.000   0.000  13.492   0.000  -0.000
 -0.079   0.101  -0.000 -11.188  -0.000   0.000  13.982   0.000
 -0.000   0.000   0.000  -0.000 -10.833  -0.000   0.000  13.492
  0.000  -0.000  13.492   0.000  -0.000 -16.745  -0.000   0.000
  0.099  -0.128   0.000  13.982   0.000  -0.000 -17.425  -0.000
  0.000  -0.000  -0.000   0.000  13.492   0.000  -0.000 -16.745
 total augmentation occupancy for first ion, spin component:           1
  2.150   0.130   0.000   0.251   0.000   0.000   0.118   0.000
  0.130   0.094   0.000   0.351   0.000   0.000   0.088   0.000
  0.000   0.000   1.594   0.000   0.000   0.047   0.000   0.000
  0.251   0.351   0.000   1.881   0.000   0.000   0.342   0.000
  0.000   0.000   0.000   0.000   1.594   0.000   0.000   0.047
  0.000   0.000   0.047   0.000   0.000   0.015   0.000  -0.000
  0.118   0.088   0.000   0.342   0.000   0.000   0.084   0.000
  0.000   0.000   0.000   0.000   0.047  -0.000   0.000   0.015
 total augmentation occupancy for first ion, spin component:           2
 -0.091  -0.050   0.000  -0.008   0.000  -0.000  -0.010  -0.000
 -0.050  -0.003   0.000  -0.007   0.000  -0.000  -0.004  -0.000
  0.000   0.000   0.387  -0.000  -0.000  -0.077   0.000   0.000
 -0.008  -0.007  -0.000  -0.032  -0.000   0.000  -0.017   0.000
  0.000   0.000  -0.000  -0.000   0.387   0.000   0.000  -0.077
 -0.000  -0.000  -0.077   0.000   0.000   0.002  -0.000  -0.000
 -0.010  -0.004   0.000  -0.017   0.000  -0.000  -0.005  -0.000
 -0.000  -0.000   0.000   0.000  -0.077  -0.000  -0.000   0.002


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.612   3.090   0.000   4.702
    2        1.612   3.090   0.000   4.702
--------------------------------------------------
tot          3.223   6.181   0.000   9.404



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.010   0.817   0.000   0.827
    2        0.010   0.817   0.000   0.827
--------------------------------------------------
tot          0.020   1.633   0.000   1.653

    CHARGE:  cpu time    1.3742: real time    1.3862
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    1.1146: real time    1.1176
    STRESS:  cpu time    4.4737: real time    4.4857
    FORCOR:  cpu time    0.3206: real time    0.3216
    FORHAR:  cpu time    0.0375: real time    0.0376
    MIXING:  cpu time    0.0401: real time    0.0402
    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     0.16458     0.16458     0.16458
  Ewald     -65.75556   -65.62399   307.86631     0.00000     0.00049     0.00050
  Hartree   239.31841   239.44861   436.33861     0.00000     0.00026     0.00026
  E(xc)     -58.11054   -58.11054   -57.12140     0.00000     0.00000     0.00000
  Local    -353.35339  -353.61517  -890.69521     0.00000    -0.00070    -0.00072
  n-local   -42.91549   -42.91543   -42.32189     0.00000     0.00000     0.00000
  augment    12.46406    12.46408     9.80268     0.00000    -0.00010    -0.00010
  Kinetic   268.18186   268.18186   226.64835    -0.00000    -0.00006    -0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00608    -0.00600    -9.31798     0.00000    -0.00011    -0.00011
  in kB      -0.00288    -0.00285    -4.42048     0.00000    -0.00005    -0.00005
  external pressure =       -1.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.010000000 15.000000000 15.000000000     0.066622252  0.066666667  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.316E-03 0.308E-03 0.234E+03   -.362E-03 -.352E-03 -.266E+03   0.368E-04 0.354E-04 0.390E+02   -.247E-07 -.550E-07 -.143E-04
   -.316E-03 -.307E-03 -.234E+03   0.362E-03 0.352E-03 0.266E+03   -.349E-04 -.342E-04 -.390E+02   -.176E-07 -.389E-07 -.510E-04
 -----------------------------------------------------------------------------------------------
   0.329E-06 0.477E-06 0.604E-04   0.000E+00 0.147E-16 0.000E+00   0.189E-05 0.117E-05 -.674E-04   -.423E-07 -.938E-07 -.653E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.09291        -0.000010     -0.000010      6.679559
      0.00000      0.00000      1.30091         0.000010      0.000010     -6.679559
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.000072


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.22271778 eV

  energy  without entropy=       -9.22271778  energy(sigma->0) =       -9.22271778

 d Force =-0.4416682E+00[-0.124E+01, 0.358E+00]  d Energy =-0.6288559E+00 0.187E+00
 d Force = 0.5763913E+02[ 0.494E+02, 0.659E+02]  d Ewald  = 0.5705252E+02 0.587E+00


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


    POTLOK:  cpu time    0.8658: real time    0.8685


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


 Steepest descent step on ions:
 trial-energy change:    0.628856  1 .order    0.441668   -0.357881    1.241218
  (g-gl).g = 0.358E+00      g.g   = 0.358E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.358E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.13949  (harmonic =   0.22380) maximal distance =0.01296068
 next E    =    -9.876027   (d E  =  -0.02445)


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


    WAVPRE:  cpu time    0.0174: real time    0.0218
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.1115: real time    0.1118
     LOOP+:  cpu time  184.3239: real time  185.0150


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


    POTLOK:  cpu time    0.8360: real time    0.8427
    SETDIJ:  cpu time    0.1871: real time    0.1876
     EDDAV:  cpu time    4.5869: real time    4.6005
       DOS:  cpu time    0.0210: real time    0.0211
    CHARGE:  cpu time    1.3797: real time    1.3872
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    7.0193: real time    7.0475

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6007833E+00  (-0.7764066E+01)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1518268 magnetization       0.5044028

 Broyden mixing:
  rms(total) = 0.32088E+00    rms(broyden)= 0.32087E+00
  rms(prec ) = 0.32870E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -952.34347427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.96080005
  PAW double counting   =       783.71869144     -787.11989530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -198.50267539
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.82350025 eV

  energy without entropy =       -9.82350025  energy(sigma->0) =       -9.82350025


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




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


    POTLOK:  cpu time    0.7228: real time    0.7271
    SETDIJ:  cpu time    0.1839: real time    0.1844
     EDDAV:  cpu time    6.2359: real time    6.2549
       DOS:  cpu time    0.0172: real time    0.0173
    CHARGE:  cpu time    1.3894: real time    1.3944
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    8.5587: real time    8.5877

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3937197E-01  (-0.6476259E-01)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1502038 magnetization       0.4987901

 Broyden mixing:
  rms(total) = 0.13639E+00    rms(broyden)= 0.13639E+00
  rms(prec ) = 0.14107E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  0.7670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -956.11028327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.21574638
  PAW double counting   =       821.29886151     -824.77866349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.95158658
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.86287223 eV

  energy without entropy =       -9.86287223  energy(sigma->0) =       -9.86287223


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




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


    POTLOK:  cpu time    0.6887: real time    0.6927
    SETDIJ:  cpu time    0.1843: real time    0.1849
     EDDAV:  cpu time    5.3868: real time    5.4017
       DOS:  cpu time    0.0119: real time    0.0120
    CHARGE:  cpu time    1.3760: real time    1.3874
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    7.6577: real time    7.6887

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.9068126E-02  (-0.4626770E-02)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1430571 magnetization       0.4976943

 Broyden mixing:
  rms(total) = 0.58605E-01    rms(broyden)= 0.58604E-01
  rms(prec ) = 0.61050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1247
  1.5114  0.7379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -957.62771478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.30180755
  PAW double counting   =       838.87551305     -842.39995031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.48464909
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87194035 eV

  energy without entropy =       -9.87194035  energy(sigma->0) =       -9.87194035


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




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


    POTLOK:  cpu time    0.6898: real time    0.6921
    SETDIJ:  cpu time    0.1852: real time    0.1857
     EDDAV:  cpu time    7.9069: real time    7.9289
       DOS:  cpu time    0.0138: real time    0.0139
    CHARGE:  cpu time    1.3869: real time    1.3926
    MIXING:  cpu time    0.0119: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   10.1945: real time   10.2250

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.8835407E-03  (-0.1537026E-02)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1381668 magnetization       0.4955569

 Broyden mixing:
  rms(total) = 0.19923E-01    rms(broyden)= 0.19923E-01
  rms(prec ) = 0.20851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1203
  1.8163  0.8392  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.72231047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.37178965
  PAW double counting   =       861.12264626     -864.68210428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.42413119
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87105681 eV

  energy without entropy =       -9.87105681  energy(sigma->0) =       -9.87105681


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




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


    POTLOK:  cpu time    0.6885: real time    0.6920
    SETDIJ:  cpu time    0.1840: real time    0.1845
     EDDAV:  cpu time    7.9040: real time    7.9288
       DOS:  cpu time    0.0138: real time    0.0138
    CHARGE:  cpu time    1.3848: real time    1.3933
    MIXING:  cpu time    0.0124: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   10.1875: real time   10.2248

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1459687E-02  (-0.8155855E-04)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1387526 magnetization       0.4957337

 Broyden mixing:
  rms(total) = 0.10519E-01    rms(broyden)= 0.10519E-01
  rms(prec ) = 0.11070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2611
  2.1738  1.3992  0.7898  0.6816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.47791843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35899996
  PAW double counting   =       866.62857170     -870.18379413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.66142882
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87251650 eV

  energy without entropy =       -9.87251650  energy(sigma->0) =       -9.87251650


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7106: real time    0.7346
    SETDIJ:  cpu time    0.1841: real time    0.1846
     EDDAV:  cpu time    6.2383: real time    6.2635
       DOS:  cpu time    0.0139: real time    0.0139
    CHARGE:  cpu time    1.3908: real time    1.3990
    MIXING:  cpu time    0.0131: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time    8.5507: real time    8.6089

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3742069E-03  (-0.2862389E-04)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1392482 magnetization       0.4960194

 Broyden mixing:
  rms(total) = 0.26898E-02    rms(broyden)= 0.26897E-02
  rms(prec ) = 0.30316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2477
  2.5246  1.4539  0.8850  0.7268  0.6484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.26627381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.34883123
  PAW double counting   =       872.76761132     -876.32031678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.86579589
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87289071 eV

  energy without entropy =       -9.87289071  energy(sigma->0) =       -9.87289071


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.6915: real time    0.6944
    SETDIJ:  cpu time    0.1867: real time    0.1872
     EDDAV:  cpu time    7.8909: real time    7.9238
       DOS:  cpu time    0.0169: real time    0.0169
    CHARGE:  cpu time    1.3856: real time    1.3986
    MIXING:  cpu time    0.0159: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time   10.1873: real time   10.2369

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5118074E-03  (-0.4046051E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1391355 magnetization       0.4959807

 Broyden mixing:
  rms(total) = 0.89538E-03    rms(broyden)= 0.89523E-03
  rms(prec ) = 0.13700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2000
  2.5708  1.4066  1.0685  0.8158  0.7047  0.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.29609168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35054245
  PAW double counting   =       873.54176726     -877.09487988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83779388
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87340251 eV

  energy without entropy =       -9.87340251  energy(sigma->0) =       -9.87340251


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.6893: real time    0.6949
    SETDIJ:  cpu time    0.1829: real time    0.1837
     EDDAV:  cpu time    5.3912: real time    5.4134
       DOS:  cpu time    0.0139: real time    0.0139
    CHARGE:  cpu time    1.3859: real time    1.3920
    MIXING:  cpu time    0.0161: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time    7.6792: real time    7.7140

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.2492287E-03  (-0.1043694E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390920 magnetization       0.4959501

 Broyden mixing:
  rms(total) = 0.53722E-03    rms(broyden)= 0.53697E-03
  rms(prec ) = 0.95777E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2805
  2.5622  1.9362  1.3620  0.9984  0.7773  0.6971  0.6302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.31072258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35113772
  PAW double counting   =       873.60098341     -877.15422755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.82387596
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87365174 eV

  energy without entropy =       -9.87365174  energy(sigma->0) =       -9.87365174


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.6928: real time    0.6957
    SETDIJ:  cpu time    0.1830: real time    0.1835
     EDDAV:  cpu time    7.8941: real time    7.9265
       DOS:  cpu time    0.0168: real time    0.0169
    CHARGE:  cpu time    1.3847: real time    1.3924
    MIXING:  cpu time    0.0189: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time   10.1903: real time   10.2340

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2288561E-03  (-0.1531614E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390984 magnetization       0.4959453

 Broyden mixing:
  rms(total) = 0.24376E-03    rms(broyden)= 0.24321E-03
  rms(prec ) = 0.55322E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3032
  2.5581  2.5581  1.3751  1.0297  0.8491  0.7398  0.6872  0.6281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30879622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35079770
  PAW double counting   =       873.53815677     -877.09113348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.82595859
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87388060 eV

  energy without entropy =       -9.87388060  energy(sigma->0) =       -9.87388060


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.7012: real time    0.7165
    SETDIJ:  cpu time    0.1832: real time    0.1838
     EDDAV:  cpu time    7.8950: real time    7.9186
       DOS:  cpu time    0.0167: real time    0.0168
    CHARGE:  cpu time    1.3902: real time    1.4013
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time   10.2081: real time   10.2588

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1207686E-03  (-0.6979807E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390964 magnetization       0.4959491

 Broyden mixing:
  rms(total) = 0.16514E-03    rms(broyden)= 0.16433E-03
  rms(prec ) = 0.37418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  3.2362  2.5517  1.6060  1.2066  1.1317  0.8096  0.7229  0.6750  0.6268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30560633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35061025
  PAW double counting   =       873.51221138     -877.06515648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.82911340
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87400137 eV

  energy without entropy =       -9.87400137  energy(sigma->0) =       -9.87400137


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.6895: real time    0.6943
    SETDIJ:  cpu time    0.1831: real time    0.1836
     EDDAV:  cpu time    7.8741: real time    7.9004
       DOS:  cpu time    0.0167: real time    0.0168
    CHARGE:  cpu time    1.3911: real time    1.3959
    MIXING:  cpu time    0.0227: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time   10.1772: real time   10.2138

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9203275E-04  (-0.7151551E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390887 magnetization       0.4959475

 Broyden mixing:
  rms(total) = 0.10173E-03    rms(broyden)= 0.10041E-03
  rms(prec ) = 0.22628E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4244
  3.8299  2.5419  1.8510  1.3428  1.0209  0.8382  0.7782  0.7402  0.6261  0.6747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30338790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35051691
  PAW double counting   =       873.50431860     -877.05729425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83129998
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87409340 eV

  energy without entropy =       -9.87409340  energy(sigma->0) =       -9.87409340


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.6901: real time    0.6923
    SETDIJ:  cpu time    0.1830: real time    0.1835
     EDDAV:  cpu time    7.8968: real time    7.9210
       DOS:  cpu time    0.0206: real time    0.0207
    CHARGE:  cpu time    1.3860: real time    1.3951
    MIXING:  cpu time    0.0241: real time    0.0242
    --------------------------------------------
      LOOP:  cpu time   10.2006: real time   10.2369

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2962181E-04  (-0.9726701E-07)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390909 magnetization       0.4959481

 Broyden mixing:
  rms(total) = 0.79244E-04    rms(broyden)= 0.77543E-04
  rms(prec ) = 0.17058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4799
  4.4680  2.5311  2.1575  1.4275  1.1085  1.1085  0.8071  0.7162  0.6240  0.6793
  0.6508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30198923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35040080
  PAW double counting   =       873.50107063     -877.05402342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83263502
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87412302 eV

  energy without entropy =       -9.87412302  energy(sigma->0) =       -9.87412302


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.7048: real time    0.7202
    SETDIJ:  cpu time    0.1827: real time    0.1832
     EDDAV:  cpu time    7.8965: real time    7.9193
       DOS:  cpu time    0.0206: real time    0.0207
    CHARGE:  cpu time    1.3803: real time    1.3902
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time   10.2094: real time   10.2582

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2738785E-04  (-0.1084289E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390910 magnetization       0.4959475

 Broyden mixing:
  rms(total) = 0.45699E-04    rms(broyden)= 0.42683E-04
  rms(prec ) = 0.10168E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5910
  5.2138  2.7869  2.5378  1.7212  1.3250  1.0523  0.8549  0.8549  0.7595  0.6258
  0.6583  0.7019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30201180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35034315
  PAW double counting   =       873.50118733     -877.05412891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83259340
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87415041 eV

  energy without entropy =       -9.87415041  energy(sigma->0) =       -9.87415041


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.6902: real time    0.6925
    SETDIJ:  cpu time    0.1828: real time    0.1833
     EDDAV:  cpu time    7.0365: real time    7.0570
       DOS:  cpu time    0.0205: real time    0.0206
    CHARGE:  cpu time    1.3928: real time    1.4024
    MIXING:  cpu time    0.0265: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    9.3494: real time    9.3823

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1048139E-04  (-0.3035290E-07)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390895 magnetization       0.4959466

 Broyden mixing:
  rms(total) = 0.43146E-04    rms(broyden)= 0.39937E-04
  rms(prec ) = 0.69470E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5773
  5.5796  3.0394  2.5331  1.7931  1.3342  1.0453  0.9352  0.7351  0.7351  0.7773
  0.6252  0.6604  0.7124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30295120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35035976
  PAW double counting   =       873.50297291     -877.05592159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83167399
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87416089 eV

  energy without entropy =       -9.87416089  energy(sigma->0) =       -9.87416089


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.6893: real time    0.6916
    SETDIJ:  cpu time    0.1826: real time    0.1832
     EDDAV:  cpu time    7.0348: real time    7.0546
       DOS:  cpu time    0.0205: real time    0.0205
    CHARGE:  cpu time    1.4041: real time    1.4128
    MIXING:  cpu time    0.0292: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    9.3605: real time    9.3920

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4813341E-05  (-0.4896556E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390891 magnetization       0.4959465

 Broyden mixing:
  rms(total) = 0.30793E-04    rms(broyden)= 0.26108E-04
  rms(prec ) = 0.47017E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6428
  6.1187  3.4315  2.5277  2.0151  1.5334  1.2770  1.0858  0.8325  0.7329  0.7329
  0.7317  0.7033  0.6242  0.6525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30329488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35036697
  PAW double counting   =       873.50472674     -877.05768061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83133714
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87416570 eV

  energy without entropy =       -9.87416570  energy(sigma->0) =       -9.87416570


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.6916: real time    0.6956
    SETDIJ:  cpu time    0.1838: real time    0.1844
     EDDAV:  cpu time    7.8895: real time    7.9132
       DOS:  cpu time    0.0204: real time    0.0205
    CHARGE:  cpu time    1.3902: real time    1.3979
    MIXING:  cpu time    0.0328: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time   10.2084: real time   10.2446

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5421985E-05  (-0.7225892E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390890 magnetization       0.4959466

 Broyden mixing:
  rms(total) = 0.21059E-04    rms(broyden)= 0.13300E-04
  rms(prec ) = 0.23100E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7622
  7.1325  4.0330  2.6065  2.5364  1.7480  1.3427  1.0303  0.9935  0.7588  0.7588
  0.8096  0.7312  0.6824  0.6251  0.6443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30350586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35036958
  PAW double counting   =       873.50703627     -877.05999462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83112971
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87417113 eV

  energy without entropy =       -9.87417113  energy(sigma->0) =       -9.87417113


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.7173: real time    0.7205
    SETDIJ:  cpu time    0.1833: real time    0.1838
     EDDAV:  cpu time    6.2500: real time    6.2671
       DOS:  cpu time    0.0262: real time    0.0263
    CHARGE:  cpu time    1.3861: real time    1.3966
    MIXING:  cpu time    0.0455: real time    0.0456
    --------------------------------------------
      LOOP:  cpu time    8.6084: real time    8.6399

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2710240E-05  (-0.2440171E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390897 magnetization       0.4959471

 Broyden mixing:
  rms(total) = 0.18434E-04    rms(broyden)= 0.85583E-05
  rms(prec ) = 0.13280E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8044
  7.9825  4.4111  2.8285  2.5257  1.7881  1.3627  1.1192  1.0926  0.7400  0.7400
  0.8544  0.7700  0.7226  0.6725  0.6249  0.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30333646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35035862
  PAW double counting   =       873.50702402     -877.05997911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83129413
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87417384 eV

  energy without entropy =       -9.87417384  energy(sigma->0) =       -9.87417384


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time    0.6990: real time    0.7020
    SETDIJ:  cpu time    0.1823: real time    0.1829
     EDDAV:  cpu time    7.9047: real time    7.9266
       DOS:  cpu time    0.0245: real time    0.0246
    CHARGE:  cpu time    1.3846: real time    1.3952
    MIXING:  cpu time    0.0394: real time    0.0395
    --------------------------------------------
      LOOP:  cpu time   10.2346: real time   10.2708

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1354087E-05  (-0.6975878E-09)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390897 magnetization       0.4959471

 Broyden mixing:
  rms(total) = 0.17126E-04    rms(broyden)= 0.51712E-05
  rms(prec ) = 0.79403E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8626
  8.5693  4.7071  2.9605  2.5245  2.0162  1.7494  1.3607  1.0356  1.0356  0.7390
  0.7390  0.8385  0.7585  0.7103  0.6674  0.6303  0.6230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30334962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35035877
  PAW double counting   =       873.50622387     -877.05917782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83128362
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87417519 eV

  energy without entropy =       -9.87417519  energy(sigma->0) =       -9.87417519


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time    0.6895: real time    0.6932
    SETDIJ:  cpu time    0.1833: real time    0.1839
     EDDAV:  cpu time    7.8866: real time    7.9109
       DOS:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    8.7841: real time    8.8126

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9633532E-06  (-0.1433715E-09)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1390897 magnetization       0.4959471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       224.54517994
  -Hartree energ DENC   =      -958.30341022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35036086
  PAW double counting   =       873.50519568     -877.05814922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.83122647
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87417615 eV

  energy without entropy =       -9.87417615  energy(sigma->0) =       -9.87417615


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215
  (the norm of the test charge is              1.0000)
       1 -83.8431       2 -83.8431



 E-fermi : -11.3715     XC(G=0):  -0.1859     alpha+bet : -0.0443


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5381      1.00000
      2     -20.6759      1.00000
      3     -13.4413      1.00000
      4     -13.2953      1.00000
      5     -13.2953      1.00000
      6      -6.9904      1.00000
      7      -6.9904      1.00000
      8      -0.2216      0.00000
      9       0.3251      0.00000
     10       0.3792      0.00000
     11       0.5431      0.00000
     12       0.5438      0.00000
     13       0.6567      0.00000
     14       0.6615      0.00000
     15       0.9401      0.00000
     16       1.1112      0.00000
     17       1.1115      0.00000
     18       1.1234      0.00000
     19       1.2652      0.00000
     20       1.2660      0.00000
     21       1.2980      0.00000
     22       1.3055      0.00000
     23       1.3169      0.00000
     24       1.3362      0.00000
     25       1.3468      0.00000
     26       1.3473      0.00000
     27       1.7325      0.00000
     28       1.8908      0.00000
     29       1.8908      0.00000
     30       1.9070      0.00000
     31       1.9071      0.00000
     32       1.9387      0.00000
     33       1.9653      0.00000
     34       1.9802      0.00000
     35       2.3396      0.00000
     36       2.4803      0.00000
     37       2.4969      0.00000
     38       2.5218      0.00000
     39       2.5250      0.00000
     40       2.6466      0.00000
     41       2.7538      0.00000
     42       3.0475      0.00000
     43       3.0497      0.00000
     44       3.0591      0.00000
     45       3.1030      0.00000
     46       3.1089      0.00000
     47       3.1201      0.00000
     48       3.1223      0.00000
     49       3.2394      0.00000
     50       3.2656      0.00000
     51       3.2725      0.00000
     52       3.2729      0.00000
     53       3.3044      0.00000
     54       3.3116      0.00000
     55       3.3125      0.00000
     56       3.3314      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.3148      1.00000
      2     -18.8804      1.00000
      3     -12.5181      1.00000
      4     -11.4456      1.00000
      5     -11.4456      1.00000
      6      -4.7055      0.00000
      7      -4.7055      0.00000
      8      -0.1353      0.00000
      9       0.3930      0.00000
     10       0.5164      0.00000
     11       0.5905      0.00000
     12       0.5912      0.00000
     13       0.6702      0.00000
     14       0.6720      0.00000
     15       1.0476      0.00000
     16       1.1614      0.00000
     17       1.1636      0.00000
     18       1.1638      0.00000
     19       1.3032      0.00000
     20       1.3040      0.00000
     21       1.3137      0.00000
     22       1.3152      0.00000
     23       1.3352      0.00000
     24       1.3468      0.00000
     25       1.3558      0.00000
     26       1.3563      0.00000
     27       1.8173      0.00000
     28       1.9176      0.00000
     29       1.9176      0.00000
     30       1.9509      0.00000
     31       1.9510      0.00000
     32       1.9569      0.00000
     33       1.9750      0.00000
     34       1.9999      0.00000
     35       2.5069      0.00000
     36       2.5150      0.00000
     37       2.5423      0.00000
     38       2.5678      0.00000
     39       2.5711      0.00000
     40       2.6685      0.00000
     41       2.9148      0.00000
     42       3.0822      0.00000
     43       3.0972      0.00000
     44       3.0994      0.00000
     45       3.1360      0.00000
     46       3.1499      0.00000
     47       3.2084      0.00000
     48       3.2108      0.00000
     49       3.2828      0.00000
     50       3.2932      0.00000
     51       3.2935      0.00000
     52       3.2955      0.00000
     53       3.3275      0.00000
     54       3.3280      0.00000
     55       3.3391      0.00000
     56       3.3477      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 14.564 -17.908   0.000  -0.128   0.000  -0.000   0.161  -0.000
-17.908  22.056  -0.000   0.164  -0.000   0.000  -0.206   0.000
  0.000  -0.000 -11.425   0.000   0.000  14.319  -0.000  -0.000
 -0.128   0.164   0.000 -11.425   0.000  -0.000  14.306  -0.000
  0.000  -0.000   0.000   0.000 -11.425  -0.000  -0.000  14.319
 -0.000   0.000  14.319  -0.000  -0.000 -17.905   0.000   0.000
  0.161  -0.206  -0.000  14.306  -0.000   0.000 -17.873   0.000
 -0.000   0.000  -0.000  -0.000  14.319   0.000   0.000 -17.905
 pseudopotential strength for first ion, spin component:           2
 14.032 -17.222   0.000  -0.127   0.000  -0.000   0.160  -0.000
-17.222  21.170  -0.000   0.162  -0.000   0.000  -0.205   0.000
  0.000  -0.000 -10.810   0.000   0.000  13.455  -0.000  -0.000
 -0.127   0.162   0.000 -11.214   0.000  -0.000  14.010  -0.000
  0.000  -0.000   0.000   0.000 -10.810  -0.000  -0.000  13.455
 -0.000   0.000  13.455  -0.000  -0.000 -16.688   0.000   0.000
  0.160  -0.205  -0.000  14.010  -0.000   0.000 -17.454   0.000
 -0.000   0.000  -0.000  -0.000  13.455   0.000   0.000 -16.688
 total augmentation occupancy for first ion, spin component:           1
  2.409   0.298   0.000   0.535   0.000   0.000   0.253   0.000
  0.298   0.174   0.000   0.550   0.000   0.000   0.165   0.000
  0.000   0.000   1.694   0.000   0.000   0.088   0.000   0.000
  0.535   0.550   0.000   2.436   0.000   0.000   0.548   0.000
  0.000   0.000   0.000   0.000   1.694   0.000   0.000   0.088
  0.000   0.000   0.088   0.000   0.000   0.031   0.000  -0.000
  0.253   0.165   0.000   0.548   0.000   0.000   0.158   0.000
  0.000   0.000   0.000   0.000   0.088  -0.000   0.000   0.031
 total augmentation occupancy for first ion, spin component:           2
 -0.100  -0.056   0.000  -0.017   0.000  -0.000  -0.015  -0.000
 -0.056  -0.007   0.000  -0.010   0.000   0.000  -0.006   0.000
  0.000   0.000   0.330  -0.000   0.000  -0.096   0.000   0.000
 -0.017  -0.010  -0.000  -0.037  -0.000   0.000  -0.019   0.000
  0.000   0.000   0.000  -0.000   0.330   0.000   0.000  -0.096
 -0.000   0.000  -0.096   0.000   0.000   0.007   0.000  -0.000
 -0.015  -0.006   0.000  -0.019   0.000   0.000  -0.006   0.000
 -0.000   0.000   0.000   0.000  -0.096  -0.000   0.000   0.007


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.607   3.275   0.000   4.882
    2        1.607   3.275   0.000   4.882
--------------------------------------------------
tot          3.213   6.551   0.000   9.764



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.010   0.800   0.000   0.810
    2        0.010   0.800   0.000   0.810
--------------------------------------------------
tot          0.021   1.600   0.000   1.621

    CHARGE:  cpu time    1.3571: real time    1.3686
    FORLOC:  cpu time    0.0036: real time    0.0036
    FORNL :  cpu time    1.1146: real time    1.1177
    STRESS:  cpu time    4.4573: real time    4.4694
    FORCOR:  cpu time    0.3213: real time    0.3222
    FORHAR:  cpu time    0.0378: real time    0.0380
    MIXING:  cpu time    0.0410: real time    0.0411
    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     0.16458     0.16458     0.16458
  Ewald     -65.68979   -65.55799   355.79289     0.00000     0.00009     0.00009
  Hartree   253.87747   254.00790   450.41799     0.00000     0.00004     0.00004
  E(xc)     -59.11803   -59.11803   -57.95924     0.00000     0.00000     0.00000
  Local    -370.35324  -370.61549  -944.32454    -0.00000    -0.00012    -0.00012
  n-local   -43.56454   -43.56448   -47.20125     0.00000     0.00000     0.00000
  augment    12.99042    12.99045    10.41377    -0.00000    -0.00010    -0.00010
  Kinetic   271.68594   271.68595   232.54205    -0.00000    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00720    -0.00711    -0.15375    -0.00000    -0.00010    -0.00010
  in kB      -0.00341    -0.00337    -0.07294    -0.00000    -0.00005    -0.00005
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.010000000 15.000000000 15.000000000     0.066622252  0.066666667  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.605E-04 0.588E-04 0.288E+03   -.728E-04 -.708E-04 -.340E+03   -.663E-05 -.709E-05 0.519E+02   -.285E-07 -.351E-07 0.779E-05
   -.605E-04 -.588E-04 -.288E+03   0.728E-04 0.708E-04 0.340E+03   0.688E-05 0.706E-05 -.519E+02   0.115E-06 0.947E-07 0.153E-04
 -----------------------------------------------------------------------------------------------
   0.496E-07 -.116E-07 -.185E-04   -.271E-19 0.147E-16 0.000E+00   0.257E-06 -.337E-07 0.978E-04   0.862E-07 0.595E-07 0.231E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.01296        -0.000019     -0.000019      0.117753
      0.00000      0.00000      1.22096         0.000019      0.000019     -0.117753
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.87417615 eV

  energy  without entropy=       -9.87417615  energy(sigma->0) =       -9.87417615

 d Force = 0.5434517E+00[ 0.188E-01, 0.107E+01]  d Energy = 0.6514584E+00-0.108E+00
 d Force =-0.4841660E+02[-0.543E+02,-0.425E+02]  d Ewald  =-0.4805836E+02-0.358E+00


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


    POTLOK:  cpu time    0.8662: real time    0.8689


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




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


    WAVPRE:  cpu time    0.0171: real time    0.0214
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.1125: real time    0.1128
     LOOP+:  cpu time  186.0860: real time  186.8484


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


    POTLOK:  cpu time    0.8310: real time    0.8442
    SETDIJ:  cpu time    0.1854: real time    0.1859
     EDDAV:  cpu time    6.2335: real time    6.2511
       DOS:  cpu time    0.0245: real time    0.0246
    CHARGE:  cpu time    1.3779: real time    1.3869
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    8.6609: real time    8.7012

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.9515437E-04  (-0.7022253E-03)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1402467 magnetization       0.4961090

 Broyden mixing:
  rms(total) = 0.33483E-02    rms(broyden)= 0.33482E-02
  rms(prec ) = 0.34562E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.67697921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35699237
  PAW double counting   =       873.50510934     -877.05806228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.97230196
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427034 eV

  energy without entropy =       -9.87427034  energy(sigma->0) =       -9.87427034


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




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


    POTLOK:  cpu time    0.6911: real time    0.6934
    SETDIJ:  cpu time    0.1830: real time    0.1835
     EDDAV:  cpu time    7.8962: real time    7.9192
       DOS:  cpu time    0.0169: real time    0.0170
    CHARGE:  cpu time    1.3789: real time    1.3849
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   10.1761: real time   10.2081

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1185221E-05  (-0.6362449E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401234 magnetization       0.4959718

 Broyden mixing:
  rms(total) = 0.14833E-02    rms(broyden)= 0.14832E-02
  rms(prec ) = 0.15218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.72719725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36020047
  PAW double counting   =       873.97138678     -877.52557031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.92406024
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87426916 eV

  energy without entropy =       -9.87426916  energy(sigma->0) =       -9.87426916


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




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


    POTLOK:  cpu time    0.6942: real time    0.6970
    SETDIJ:  cpu time    0.1831: real time    0.1837
     EDDAV:  cpu time    7.8935: real time    7.9170
       DOS:  cpu time    0.0138: real time    0.0138
    CHARGE:  cpu time    1.3914: real time    1.3962
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   10.1866: real time   10.2184

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4844092E-06  (-0.4782903E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1400611 magnetization       0.4959461

 Broyden mixing:
  rms(total) = 0.59596E-03    rms(broyden)= 0.59576E-03
  rms(prec ) = 0.61938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0920
  1.4637  0.7204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.74108346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36095749
  PAW double counting   =       874.18560362     -877.74031302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91040567
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87426964 eV

  energy without entropy =       -9.87426964  energy(sigma->0) =       -9.87426964


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




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


    POTLOK:  cpu time    0.6973: real time    0.7008
    SETDIJ:  cpu time    0.1833: real time    0.1839
     EDDAV:  cpu time    6.2518: real time    6.2697
       DOS:  cpu time    0.0137: real time    0.0137
    CHARGE:  cpu time    1.3777: real time    1.3873
    MIXING:  cpu time    0.0114: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time    8.5352: real time    8.5669

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.3717173E-06  (-0.1157519E-06)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1400187 magnetization       0.4959265

 Broyden mixing:
  rms(total) = 0.21877E-03    rms(broyden)= 0.21823E-03
  rms(prec ) = 0.22784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1245
  1.7619  0.8814  0.7303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.75036002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36151665
  PAW double counting   =       874.44521106     -878.00030425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.90130484
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427002 eV

  energy without entropy =       -9.87427002  energy(sigma->0) =       -9.87427002


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




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


    POTLOK:  cpu time    0.6936: real time    0.6977
    SETDIJ:  cpu time    0.1833: real time    0.1839
     EDDAV:  cpu time    7.9244: real time    7.9502
       DOS:  cpu time    0.0135: real time    0.0136
    CHARGE:  cpu time    1.4084: real time    1.4145
    MIXING:  cpu time    0.0169: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time   10.2402: real time   10.2768

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7647158E-06  (-0.6555968E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1400227 magnetization       0.4959286

 Broyden mixing:
  rms(total) = 0.97921E-04    rms(broyden)= 0.96712E-04
  rms(prec ) = 0.10170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2696
  2.2968  1.3039  0.7133  0.7646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.74822953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36144861
  PAW double counting   =       874.54659174     -878.10170702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.90334597
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427078 eV

  energy without entropy =       -9.87427078  energy(sigma->0) =       -9.87427078


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.6944: real time    0.6991
    SETDIJ:  cpu time    0.1827: real time    0.1832
     EDDAV:  cpu time    6.2458: real time    6.2635
       DOS:  cpu time    0.0140: real time    0.0140
    CHARGE:  cpu time    1.3728: real time    1.3824
    MIXING:  cpu time    0.0141: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time    8.5237: real time    8.5563

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2881727E-06  (-0.3939462E-09)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1400249 magnetization       0.4959305

 Broyden mixing:
  rms(total) = 0.25634E-04    rms(broyden)= 0.20538E-04
  rms(prec ) = 0.24479E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2348
  2.5185  1.3888  0.8271  0.7741  0.6653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.74688027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36138680
  PAW double counting   =       874.60998263     -878.16510105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.90463057
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427107 eV

  energy without entropy =       -9.87427107  energy(sigma->0) =       -9.87427107


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.6917: real time    0.6940
    SETDIJ:  cpu time    0.1818: real time    0.1822
     EDDAV:  cpu time    6.2392: real time    6.2570
       DOS:  cpu time    0.0169: real time    0.0170
    CHARGE:  cpu time    1.3842: real time    1.3887
    MIXING:  cpu time    0.0152: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time    8.5290: real time    8.5540

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1955384E-06  ( 0.1729735E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1400247 magnetization       0.4959303

 Broyden mixing:
  rms(total) = 0.17627E-04    rms(broyden)= 0.86816E-05
  rms(prec ) = 0.13547E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2055
  2.5540  1.3922  1.1174  0.8004  0.7227  0.6466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.74687944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36138821
  PAW double counting   =       874.61728336     -878.17240483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.90462996
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427126 eV

  energy without entropy =       -9.87427126  energy(sigma->0) =       -9.87427126


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.6905: real time    0.6929
    SETDIJ:  cpu time    0.1839: real time    0.1845
     EDDAV:  cpu time    7.9002: real time    7.9232
       DOS:  cpu time    0.0167: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time    8.7913: real time    8.8173

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2429083E-06  ( 0.1321793E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1400247 magnetization       0.4959303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.05309811
  -Hartree energ DENC   =      -958.74695266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36139282
  PAW double counting   =       874.61854429     -878.17366268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.90456467
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427151 eV

  energy without entropy =       -9.87427151  energy(sigma->0) =       -9.87427151


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215
  (the norm of the test charge is              1.0000)
       1 -83.8447       2 -83.8446



 E-fermi : -11.4129     XC(G=0):  -0.1779     alpha+bet : -0.0443


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5690      1.00000
      2     -20.6637      1.00000
      3     -13.4449      1.00000
      4     -13.3081      1.00000
      5     -13.3081      1.00000
      6      -6.9791      1.00000
      7      -6.9791      1.00000
      8      -0.2208      0.00000
      9       0.3368      0.00000
     10       0.3934      0.00000
     11       0.5393      0.00000
     12       0.5400      0.00000
     13       0.6537      0.00000
     14       0.6795      0.00000
     15       0.9680      0.00000
     16       1.1125      0.00000
     17       1.1128      0.00000
     18       1.1361      0.00000
     19       1.2772      0.00000
     20       1.2780      0.00000
     21       1.2864      0.00000
     22       1.3177      0.00000
     23       1.3294      0.00000
     24       1.3326      0.00000
     25       1.3552      0.00000
     26       1.3557      0.00000
     27       1.7685      0.00000
     28       1.8926      0.00000
     29       1.8926      0.00000
     30       1.9318      0.00000
     31       1.9319      0.00000
     32       1.9445      0.00000
     33       1.9487      0.00000
     34       1.9827      0.00000
     35       2.3762      0.00000
     36       2.4845      0.00000
     37       2.5095      0.00000
     38       2.5158      0.00000
     39       2.5190      0.00000
     40       2.6470      0.00000
     41       2.7608      0.00000
     42       3.0519      0.00000
     43       3.0542      0.00000
     44       3.0771      0.00000
     45       3.1117      0.00000
     46       3.1128      0.00000
     47       3.1238      0.00000
     48       3.1260      0.00000
     49       3.2544      0.00000
     50       3.2771      0.00000
     51       3.2774      0.00000
     52       3.2930      0.00000
     53       3.3085      0.00000
     54       3.3094      0.00000
     55       3.3162      0.00000
     56       3.3337      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.3467      1.00000
      2     -18.8683      1.00000
      3     -12.5207      1.00000
      4     -11.4585      1.00000
      5     -11.4585      1.00000
      6      -4.6939      0.00000
      7      -4.6939      0.00000
      8      -0.1318      0.00000
      9       0.4075      0.00000
     10       0.5372      0.00000
     11       0.5902      0.00000
     12       0.5910      0.00000
     13       0.6667      0.00000
     14       0.6817      0.00000
     15       1.0706      0.00000
     16       1.1676      0.00000
     17       1.1679      0.00000
     18       1.1756      0.00000
     19       1.3068      0.00000
     20       1.3202      0.00000
     21       1.3210      0.00000
     22       1.3336      0.00000
     23       1.3374      0.00000
     24       1.3433      0.00000
     25       1.3567      0.00000
     26       1.3572      0.00000
     27       1.8457      0.00000
     28       1.9229      0.00000
     29       1.9229      0.00000
     30       1.9650      0.00000
     31       1.9680      0.00000
     32       1.9715      0.00000
     33       1.9715      0.00000
     34       2.0098      0.00000
     35       2.5224      0.00000
     36       2.5287      0.00000
     37       2.5484      0.00000
     38       2.5610      0.00000
     39       2.5643      0.00000
     40       2.6736      0.00000
     41       2.9312      0.00000
     42       3.0976      0.00000
     43       3.1070      0.00000
     44       3.1093      0.00000
     45       3.1439      0.00000
     46       3.1517      0.00000
     47       3.2168      0.00000
     48       3.2190      0.00000
     49       3.3012      0.00000
     50       3.3027      0.00000
     51       3.3028      0.00000
     52       3.3192      0.00000
     53       3.3284      0.00000
     54       3.3289      0.00000
     55       3.3517      0.00000
     56       3.3548      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 14.564 -17.909   0.000  -0.129   0.000  -0.000   0.162  -0.000
-17.909  22.056  -0.000   0.164  -0.000   0.000  -0.207   0.000
  0.000  -0.000 -11.425   0.000   0.000  14.319  -0.000  -0.000
 -0.129   0.164   0.000 -11.426   0.000  -0.000  14.307  -0.000
  0.000  -0.000   0.000   0.000 -11.425  -0.000  -0.000  14.319
 -0.000   0.000  14.319  -0.000  -0.000 -17.905   0.000   0.000
  0.162  -0.207  -0.000  14.307  -0.000   0.000 -17.873   0.000
 -0.000   0.000  -0.000  -0.000  14.319   0.000   0.000 -17.905
 pseudopotential strength for first ion, spin component:           2
 14.032 -17.222   0.000  -0.128   0.000  -0.000   0.161  -0.000
-17.222  21.170  -0.000   0.163  -0.000   0.000  -0.206   0.000
  0.000  -0.000 -10.810   0.000   0.000  13.455  -0.000  -0.000
 -0.128   0.163   0.000 -11.215   0.000  -0.000  14.011  -0.000
  0.000  -0.000   0.000   0.000 -10.810  -0.000  -0.000  13.455
 -0.000   0.000  13.455  -0.000  -0.000 -16.688   0.000   0.000
  0.161  -0.206  -0.000  14.011  -0.000   0.000 -17.455   0.000
 -0.000   0.000  -0.000  -0.000  13.455   0.000   0.000 -16.688
 total augmentation occupancy for first ion, spin component:           1
  2.412   0.300   0.000   0.539   0.000   0.000   0.255   0.000
  0.300   0.175   0.000   0.552   0.000   0.000   0.166   0.000
  0.000   0.000   1.695   0.000   0.000   0.089   0.000   0.000
  0.539   0.552   0.000   2.442   0.000   0.000   0.551   0.000
  0.000   0.000   0.000   0.000   1.695   0.000   0.000   0.089
  0.000   0.000   0.089   0.000   0.000   0.032   0.000  -0.000
  0.255   0.166   0.000   0.551   0.000   0.000   0.159   0.000
  0.000   0.000   0.000   0.000   0.089  -0.000   0.000   0.032
 total augmentation occupancy for first ion, spin component:           2
 -0.100  -0.056   0.000  -0.017   0.000   0.000  -0.015  -0.000
 -0.056  -0.007   0.000  -0.010   0.000   0.000  -0.006   0.000
  0.000   0.000   0.329  -0.000   0.000  -0.096   0.000   0.000
 -0.017  -0.010  -0.000  -0.037  -0.000   0.000  -0.019   0.000
  0.000   0.000   0.000  -0.000   0.329   0.000   0.000  -0.096
  0.000   0.000  -0.096   0.000   0.000   0.007   0.000  -0.000
 -0.015  -0.006   0.000  -0.019   0.000   0.000  -0.006   0.000
 -0.000   0.000   0.000   0.000  -0.096  -0.000   0.000   0.007


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.607   3.278   0.000   4.884
    2        1.607   3.278   0.000   4.884
--------------------------------------------------
tot          3.213   6.555   0.000   9.768



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.010   0.800   0.000   0.810
    2        0.010   0.800   0.000   0.810
--------------------------------------------------
tot          0.020   1.600   0.000   1.620

    CHARGE:  cpu time    1.3753: real time    1.3824
    FORLOC:  cpu time    0.0044: real time    0.0045
    FORNL :  cpu time    1.1127: real time    1.1159
    STRESS:  cpu time    4.4599: real time    4.4720
    FORCOR:  cpu time    0.3203: real time    0.3212
    FORHAR:  cpu time    0.0374: real time    0.0375
    MIXING:  cpu time    0.0163: real time    0.0163
    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     0.16458     0.16458     0.16458
  Ewald     -65.68921   -65.55741   356.29966     0.00000     0.00008     0.00008
  Hartree   254.03088   254.16132   450.55476     0.00000     0.00004     0.00004
  E(xc)     -59.12919   -59.12919   -57.96896     0.00000     0.00000     0.00000
  Local    -370.53455  -370.79681  -944.85402    -0.00000    -0.00011    -0.00011
  n-local   -43.57217   -43.57211   -47.25114     0.00000     0.00000     0.00000
  augment    12.99715    12.99717    10.41872     0.00000    -0.00011    -0.00010
  Kinetic   271.72531   271.72533   232.61524    -0.00000    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00720    -0.00712    -0.02117     0.00000    -0.00010    -0.00010
  in kB      -0.00342    -0.00338    -0.01004     0.00000    -0.00005    -0.00005
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.010000000 15.000000000 15.000000000     0.066622252  0.066666667  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.572E-04 0.555E-04 0.289E+03   -.689E-04 -.670E-04 -.340E+03   -.758E-05 -.813E-05 0.520E+02   0.383E-08 -.442E-08 0.783E-04
   -.570E-04 -.554E-04 -.289E+03   0.689E-04 0.670E-04 0.340E+03   0.743E-05 0.771E-05 -.520E+02   -.526E-08 -.465E-08 -.891E-04
 -----------------------------------------------------------------------------------------------
   0.196E-06 0.132E-06 0.119E-04   -.271E-19 0.147E-16 0.000E+00   -.151E-06 -.425E-06 0.918E-04   -.143E-08 -.907E-08 -.108E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.01221        -0.000019     -0.000019      0.010287
      0.00000      0.00000      1.22021         0.000019      0.000019     -0.010287
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000093


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.87427151 eV

  energy  without entropy=       -9.87427151  energy(sigma->0) =       -9.87427151

 d Force = 0.9561642E-04[ 0.154E-04, 0.176E-03]  d Energy = 0.9535326E-04 0.263E-06
 d Force =-0.5079185E+00[-0.509E+00,-0.507E+00]  d Ewald  =-0.5079182E+00-0.375E-06


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


    POTLOK:  cpu time    0.8700: real time    0.8726


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




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


    WAVPRE:  cpu time    0.0169: real time    0.0211
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.1113: real time    0.1116
     LOOP+:  cpu time   82.1575: real time   82.4501


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


    POTLOK:  cpu time    0.8370: real time    0.8421
    SETDIJ:  cpu time    0.1856: real time    0.1860
     EDDAV:  cpu time    7.8714: real time    7.8937
       DOS:  cpu time    0.0184: real time    0.0184
    CHARGE:  cpu time    1.3801: real time    1.3852
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   10.3013: real time   10.3343

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1189846E-05  (-0.6398722E-05)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401396 magnetization       0.4959414

 Broyden mixing:
  rms(total) = 0.31604E-03    rms(broyden)= 0.31566E-03
  rms(prec ) = 0.32726E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78257068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36202680
  PAW double counting   =       874.61781645     -878.17293082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91801268
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427245 eV

  energy without entropy =       -9.87427245  energy(sigma->0) =       -9.87427245


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




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


    POTLOK:  cpu time    0.6855: real time    0.6902
    SETDIJ:  cpu time    0.1814: real time    0.1818
     EDDAV:  cpu time    6.2371: real time    6.2555
       DOS:  cpu time    0.0132: real time    0.0133
    CHARGE:  cpu time    1.3791: real time    1.3888
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    8.5056: real time    8.5390

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.6565824E-07  (-0.4177607E-07)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401225 magnetization       0.4959312

 Broyden mixing:
  rms(total) = 0.12421E-03    rms(broyden)= 0.12327E-03
  rms(prec ) = 0.12683E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  0.7695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78761782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36234003
  PAW double counting   =       874.65989283     -878.21513677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91314913
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427239 eV

  energy without entropy =       -9.87427239  energy(sigma->0) =       -9.87427239


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




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


    POTLOK:  cpu time    0.6905: real time    0.6953
    SETDIJ:  cpu time    0.1847: real time    0.1852
     EDDAV:  cpu time    7.8815: real time    7.9046
       DOS:  cpu time    0.0136: real time    0.0136
    CHARGE:  cpu time    1.3709: real time    1.3832
    MIXING:  cpu time    0.0111: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time   10.1523: real time   10.1931

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1621106E-07  (-0.2096313E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401165 magnetization       0.4959297

 Broyden mixing:
  rms(total) = 0.56041E-04    rms(broyden)= 0.53927E-04
  rms(prec ) = 0.55958E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1041
  1.4794  0.7288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78882776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36241210
  PAW double counting   =       874.68241519     -878.23770729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91196311
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427240 eV

  energy without entropy =       -9.87427240  energy(sigma->0) =       -9.87427240


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




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


    POTLOK:  cpu time    0.7132: real time    0.7169
    SETDIJ:  cpu time    0.1817: real time    0.1822
     EDDAV:  cpu time    7.8942: real time    7.9187
       DOS:  cpu time    0.0134: real time    0.0135
    CHARGE:  cpu time    1.3776: real time    1.3832
    MIXING:  cpu time    0.0108: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time   10.1908: real time   10.2252

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7752169E-07  ( 0.8825056E-09)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401133 magnetization       0.4959282

 Broyden mixing:
  rms(total) = 0.25768E-04    rms(broyden)= 0.20773E-04
  rms(prec ) = 0.21953E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1303
  1.8107  0.8702  0.7100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78949453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36245495
  PAW double counting   =       874.70641373     -878.26173398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91131111
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427248 eV

  energy without entropy =       -9.87427248  energy(sigma->0) =       -9.87427248


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




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


    POTLOK:  cpu time    0.6877: real time    0.6926
    SETDIJ:  cpu time    0.1814: real time    0.1819
     EDDAV:  cpu time    7.8904: real time    7.9138
       DOS:  cpu time    0.0139: real time    0.0140
    CHARGE:  cpu time    1.3789: real time    1.3897
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   10.1653: real time   10.2049

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6761968E-07  ( 0.1653485E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401135 magnetization       0.4959283

 Broyden mixing:
  rms(total) = 0.17662E-04    rms(broyden)= 0.89142E-05
  rms(prec ) = 0.98874E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2995
  2.4047  1.3434  0.7697  0.6802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78933617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36245000
  PAW double counting   =       874.71738696     -878.27271030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91146151
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427255 eV

  energy without entropy =       -9.87427255  energy(sigma->0) =       -9.87427255


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.6890: real time    0.6925
    SETDIJ:  cpu time    0.1816: real time    0.1821
     EDDAV:  cpu time    7.8826: real time    7.9066
       DOS:  cpu time    0.0137: real time    0.0138
    CHARGE:  cpu time    1.3704: real time    1.3814
    MIXING:  cpu time    0.0147: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   10.1521: real time   10.1910

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3779269E-07  ( 0.1772425E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401137 magnetization       0.4959285

 Broyden mixing:
  rms(total) = 0.15365E-04    rms(broyden)= 0.19008E-05
  rms(prec ) = 0.34128E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2270
  2.5481  1.3951  0.8203  0.7205  0.6511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78921295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36244455
  PAW double counting   =       874.72352456     -878.27884729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91157992
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427259 eV

  energy without entropy =       -9.87427259  energy(sigma->0) =       -9.87427259


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    1.5924: real time    1.5980
    SETDIJ:  cpu time    0.1840: real time    0.1844
     EDDAV:  cpu time    7.9129: real time    7.9354
       DOS:  cpu time    0.0175: real time    0.0175
    CHARGE:  cpu time    1.4206: real time    1.4254
    MIXING:  cpu time    0.0155: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   11.1427: real time   11.1763

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1962007E-07  ( 0.1858447E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401137 magnetization       0.4959285

 Broyden mixing:
  rms(total) = 0.15290E-04    rms(broyden)= 0.11362E-05
  rms(prec ) = 0.27184E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2297
  2.5632  1.4452  1.2204  0.8045  0.7060  0.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78921424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36244457
  PAW double counting   =       874.72382513     -878.27914772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91157882
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427261 eV

  energy without entropy =       -9.87427261  energy(sigma->0) =       -9.87427261


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.6947: real time    0.6982
    SETDIJ:  cpu time    0.1833: real time    0.1838
     EDDAV:  cpu time    7.9117: real time    7.9348
       DOS:  cpu time    0.0168: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time    8.8065: real time    8.8335

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5952415E-07  ( 0.2014234E-08)
 number of electron      12.0000001 magnetization       2.0000001
 augmentation part        1.1401137 magnetization       0.4959285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.16457704
  Ewald energy   TEWEN  =       225.10152519
  -Hartree energ DENC   =      -958.78922692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.36244503
  PAW double counting   =       874.72376176     -878.27908346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91156755
  atomic energy  EATOM  =       864.75329623
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.87427267 eV

  energy without entropy =       -9.87427267  energy(sigma->0) =       -9.87427267


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215
  (the norm of the test charge is              1.0000)
       1 -83.8448       2 -83.8448



 E-fermi : -11.4128     XC(G=0):  -0.1772     alpha+bet : -0.0443


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5719      1.00000
      2     -20.6625      1.00000
      3     -13.4453      1.00000
      4     -13.3093      1.00000
      5     -13.3093      1.00000
      6      -6.9780      1.00000
      7      -6.9780      1.00000
      8      -0.2199      0.00000
      9       0.3379      0.00000
     10       0.3918      0.00000
     11       0.5421      0.00000
     12       0.5427      0.00000
     13       0.6589      0.00000
     14       0.6750      0.00000
     15       0.9677      0.00000
     16       1.1151      0.00000
     17       1.1154      0.00000
     18       1.1384      0.00000
     19       1.2792      0.00000
     20       1.2800      0.00000
     21       1.2917      0.00000
     22       1.3223      0.00000
     23       1.3286      0.00000
     24       1.3361      0.00000
     25       1.3531      0.00000
     26       1.3536      0.00000
     27       1.7695      0.00000
     28       1.8920      0.00000
     29       1.8920      0.00000
     30       1.9306      0.00000
     31       1.9306      0.00000
     32       1.9464      0.00000
     33       1.9549      0.00000
     34       1.9879      0.00000
     35       2.3731      0.00000
     36       2.4854      0.00000
     37       2.5065      0.00000
     38       2.5191      0.00000
     39       2.5223      0.00000
     40       2.6514      0.00000
     41       2.7642      0.00000
     42       3.0550      0.00000
     43       3.0573      0.00000
     44       3.0733      0.00000
     45       3.1076      0.00000
     46       3.1146      0.00000
     47       3.1295      0.00000
     48       3.1316      0.00000
     49       3.2551      0.00000
     50       3.2776      0.00000
     51       3.2780      0.00000
     52       3.2908      0.00000
     53       3.3111      0.00000
     54       3.3120      0.00000
     55       3.3201      0.00000
     56       3.3362      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.3497      1.00000
      2     -18.8672      1.00000
      3     -12.5209      1.00000
      4     -11.4598      1.00000
      5     -11.4598      1.00000
      6      -4.6927      0.00000
      7      -4.6927      0.00000
      8      -0.1302      0.00000
      9       0.4034      0.00000
     10       0.5353      0.00000
     11       0.5933      0.00000
     12       0.5941      0.00000
     13       0.6677      0.00000
     14       0.6824      0.00000
     15       1.0712      0.00000
     16       1.1644      0.00000
     17       1.1647      0.00000
     18       1.1735      0.00000
     19       1.3114      0.00000
     20       1.3213      0.00000
     21       1.3222      0.00000
     22       1.3280      0.00000
     23       1.3379      0.00000
     24       1.3468      0.00000
     25       1.3583      0.00000
     26       1.3588      0.00000
     27       1.8494      0.00000
     28       1.9163      0.00000
     29       1.9163      0.00000
     30       1.9640      0.00000
     31       1.9645      0.00000
     32       1.9720      0.00000
     33       1.9721      0.00000
     34       2.0126      0.00000
     35       2.5212      0.00000
     36       2.5275      0.00000
     37       2.5498      0.00000
     38       2.5665      0.00000
     39       2.5698      0.00000
     40       2.6752      0.00000
     41       2.9306      0.00000
     42       3.0958      0.00000
     43       3.1052      0.00000
     44       3.1075      0.00000
     45       3.1376      0.00000
     46       3.1554      0.00000
     47       3.2162      0.00000
     48       3.2184      0.00000
     49       3.2997      0.00000
     50       3.3026      0.00000
     51       3.3028      0.00000
     52       3.3198      0.00000
     53       3.3281      0.00000
     54       3.3288      0.00000
     55       3.3491      0.00000
     56       3.3570      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 14.564 -17.909   0.000  -0.129   0.000  -0.000   0.162  -0.000
-17.909  22.056  -0.000   0.165  -0.000   0.000  -0.207   0.000
  0.000  -0.000 -11.425   0.000   0.000  14.319  -0.000  -0.000
 -0.129   0.165   0.000 -11.426   0.000  -0.000  14.307  -0.000
  0.000  -0.000   0.000   0.000 -11.425  -0.000  -0.000  14.319
 -0.000   0.000  14.319  -0.000  -0.000 -17.905   0.000   0.000
  0.162  -0.207  -0.000  14.307  -0.000   0.000 -17.873   0.000
 -0.000   0.000  -0.000  -0.000  14.319   0.000   0.000 -17.905
 pseudopotential strength for first ion, spin component:           2
 14.032 -17.222   0.000  -0.128   0.000  -0.000   0.161  -0.000
-17.222  21.170  -0.000   0.163  -0.000   0.000  -0.206   0.000
  0.000  -0.000 -10.810   0.000   0.000  13.455  -0.000  -0.000
 -0.128   0.163   0.000 -11.215   0.000  -0.000  14.011  -0.000
  0.000  -0.000   0.000   0.000 -10.810  -0.000  -0.000  13.455
 -0.000   0.000  13.455  -0.000  -0.000 -16.688   0.000   0.000
  0.161  -0.206  -0.000  14.011  -0.000   0.000 -17.455   0.000
 -0.000   0.000  -0.000  -0.000  13.455   0.000   0.000 -16.688
 total augmentation occupancy for first ion, spin component:           1
  2.413   0.300   0.000   0.539   0.000   0.000   0.255   0.000
  0.300   0.175   0.000   0.553   0.000   0.000   0.166   0.000
  0.000   0.000   1.696   0.000   0.000   0.089   0.000   0.000
  0.539   0.553   0.000   2.442   0.000   0.000   0.551   0.000
  0.000   0.000   0.000   0.000   1.696   0.000   0.000   0.089
  0.000   0.000   0.089   0.000   0.000   0.032   0.000  -0.000
  0.255   0.166   0.000   0.551   0.000   0.000   0.159   0.000
  0.000   0.000   0.000   0.000   0.089  -0.000   0.000   0.032
 total augmentation occupancy for first ion, spin component:           2
 -0.100  -0.056   0.000  -0.017   0.000   0.000  -0.015   0.000
 -0.056  -0.007   0.000  -0.010   0.000   0.000  -0.006   0.000
  0.000   0.000   0.329  -0.000   0.000  -0.096   0.000   0.000
 -0.017  -0.010  -0.000  -0.037  -0.000   0.000  -0.019   0.000
  0.000   0.000   0.000  -0.000   0.329   0.000   0.000  -0.096
  0.000   0.000  -0.096   0.000   0.000   0.007   0.000  -0.000
 -0.015  -0.006   0.000  -0.019   0.000   0.000  -0.006   0.000
  0.000   0.000   0.000   0.000  -0.096  -0.000   0.000   0.007


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.607   3.278   0.000   4.884
    2        1.607   3.278   0.000   4.884
--------------------------------------------------
tot          3.213   6.556   0.000   9.769



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.010   0.800   0.000   0.810
    2        0.010   0.800   0.000   0.810
--------------------------------------------------
tot          0.020   1.600   0.000   1.620

    CHARGE:  cpu time    1.4350: real time    1.4418
    FORLOC:  cpu time    0.0052: real time    0.0052
    FORNL :  cpu time    1.1152: real time    1.1183
    STRESS:  cpu time    4.4709: real time    4.4831
    FORCOR:  cpu time    0.3218: real time    0.3228
    FORHAR:  cpu time    0.0377: real time    0.0378
    MIXING:  cpu time    0.0164: real time    0.0164
    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     0.16458     0.16458     0.16458
  Ewald     -65.68916   -65.55735   356.34798     0.00000     0.00008     0.00008
  Hartree   254.04550   254.17594   450.56779     0.00000     0.00004     0.00004
  E(xc)     -59.13025   -59.13025   -57.96989     0.00000     0.00000     0.00000
  Local    -370.55184  -370.81410  -944.90443    -0.00000    -0.00011    -0.00011
  n-local   -43.57290   -43.57284   -47.25589     0.00000     0.00000     0.00000
  augment    12.99779    12.99782    10.41919     0.00000    -0.00011    -0.00010
  Kinetic   271.72908   271.72909   232.62222    -0.00000    -0.00001    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00720    -0.00711    -0.00846     0.00000    -0.00010    -0.00010
  in kB      -0.00341    -0.00337    -0.00401     0.00000    -0.00005    -0.00005
  external pressure =       -0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :     1000.00
  volume of cell :     3377.25
      direct lattice vectors                 reciprocal lattice vectors
    15.010000000  0.000000000  0.000000000     0.066622252  0.000000000  0.000000000
     0.000000000 15.000000000  0.000000000     0.000000000  0.066666667  0.000000000
     0.000000000  0.000000000 15.000000000     0.000000000  0.000000000  0.066666667

  length of vectors
    15.010000000 15.000000000 15.000000000     0.066622252  0.066666667  0.066666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.569E-04 0.553E-04 0.289E+03   -.685E-04 -.666E-04 -.341E+03   -.752E-05 -.787E-05 0.520E+02   -.995E-09 -.748E-09 0.237E-04
   -.567E-04 -.552E-04 -.289E+03   0.685E-04 0.666E-04 0.341E+03   0.747E-05 0.770E-05 -.520E+02   0.658E-08 0.181E-07 -.220E-04
 -----------------------------------------------------------------------------------------------
   0.156E-06 0.531E-07 0.671E-06   -.271E-19 0.147E-16 0.000E+00   -.516E-07 -.169E-06 0.877E-04   0.559E-08 0.174E-07 0.170E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.01214        -0.000019     -0.000019     -0.000003
      0.00000      0.00000      1.22014         0.000019      0.000019      0.000003
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.87427267 eV

  energy  without entropy=       -9.87427267  energy(sigma->0) =       -9.87427267

 d Force = 0.7312479E-06[-0.463E-09, 0.146E-05]  d Energy = 0.1159569E-05-0.428E-06
 d Force =-0.4842708E-01[-0.484E-01,-0.484E-01]  d Ewald  =-0.4842708E-01-0.372E-09


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


    POTLOK:  cpu time    0.8755: real time    0.8783


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   90.2356: real time   92.3944
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.607   3.278   0.000   4.884
    2        1.607   3.278   0.000   4.884
--------------------------------------------------
tot          3.213   6.556   0.000   9.769



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.010   0.800   0.000   0.810
    2        0.010   0.800   0.000   0.810
--------------------------------------------------
tot          0.020   1.600   0.000   1.620


 total amount of memory used by VASP MPI-rank0   408143. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      11649. kBytes
   fftplans  :      28522. kBytes
   grid      :     334082. kBytes
   one-center:          6. kBytes
   wavefun   :       3884. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      789.150
                            User time (sec):      734.757
                          System time (sec):       54.394
                         Elapsed time (sec):      797.851
  
                   Maximum memory used (kb):      504348.
                   Average memory used (kb):           0.
  
                          Minor page faults:       614901
                          Major page faults:            9
                 Voluntary context switches:        21147
