 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 27 2026 19:37:56) complex          
  
 executed on             LinuxIFC date 2026.10.27  20:38:17
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 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 C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0066 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: C  O                                    
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.462-   2 1.15
   2  0.500  0.500  0.538-   1 1.15
 

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

 
 
 KPOINTS: Gamma                                   

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=     16
   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=   6314
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  120
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  240
   support grid    NGXF=   216 NGYF=  216 NGZF=  240
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.82, 12.82, 13.17 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.65, 25.65, 26.34 a.u.

 SYSTEM =  CO PBE density seed without dipole      
 POSCAR =  C  O                                    

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

 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  26.77 26.77 28.97*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -8     # 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   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      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=  -0.448E-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 =  12.01 16.00
  Ionic Valenz
   ZVAL   =   4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      10.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1484.73     10019.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.245385  0.463711  0.819261  0.060214
  Thomas-Fermi vector in A             =   1.056278
 
 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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           11
 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  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :     2969.47
      direct lattice vectors                 reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 14.000000000  0.000000000     0.000000000  0.071428571  0.000000000
     0.000000000  0.000000000 15.150340000     0.000000000  0.000000000  0.066005119

  length of vectors
    14.000000000 14.000000000 15.150340000     0.071428571  0.071428571  0.066005119


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.46203584
   0.50000000  0.50000000  0.53796416
 
 position of ions in cartesian coordinates  (Angst):
   7.00000000  7.00000000  7.00000000
   7.00000000  7.00000000  8.15034000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   86985

 maximum and minimum number of plane-waves per node :     86985    86985

 maximum number of plane-waves:     86985
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   28
   IXMIN=  -26   IYMIN=  -26   IZMIN=  -28


 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   234743. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13918. kBytes
   fftplans  :      53013. kBytes
   grid      :     135022. kBytes
   one-center:          6. kBytes
   wavefun   :       2784. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 57
  (NGX  =216   NGY  =216   NGZ  =240)
  gives a total of 160113 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          694 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.123
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.8724: real time    0.8767
    SETDIJ:  cpu time    0.0674: real time    0.0674
     EDDAV:  cpu time    0.4750: real time    0.4993
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.4151: real time    1.4436

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8304078E+02  (-0.1988358E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00057307
  eigenvalues    EBANDS =       -72.54956549
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        83.04078285 eV

  energy without entropy =       83.04135592  energy(sigma->0) =       83.04106938


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




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


     EDDAV:  cpu time    0.5317: real time    0.5335
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5318: real time    0.5337

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8078269E+02  (-0.7949960E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -153.33283056
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.25809085 eV

  energy without entropy =        2.25809085  energy(sigma->0) =        2.25809085


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




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


     EDDAV:  cpu time    0.6581: real time    0.6582
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6582: real time    0.6583

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1755822E+02  (-0.1754385E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -170.89104568
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.30012428 eV

  energy without entropy =      -15.30012428  energy(sigma->0) =      -15.30012428


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




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


     EDDAV:  cpu time    0.4553: real time    0.4553
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4554: real time    0.4555

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2763933E+00  (-0.2763827E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -171.16743893
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.57651753 eV

  energy without entropy =      -15.57651753  energy(sigma->0) =      -15.57651753


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




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


     EDDAV:  cpu time    0.5958: real time    0.5962
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5959: real time    0.5963

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1854814E-03  (-0.1854806E-03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -171.16762442
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.57670301 eV

  energy without entropy =      -15.57670301  energy(sigma->0) =      -15.57670301


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




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


     EDDAV:  cpu time    0.5860: real time    0.5863
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5861: real time    0.5864

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2958823E-06  (-0.2953735E-06)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -171.16762471
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.57670331 eV

  energy without entropy =      -15.57670331  energy(sigma->0) =      -15.57670331


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




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


     EDDAV:  cpu time    0.6069: real time    0.6070
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6070: real time    0.6071

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4642970E-09  (-0.4812684E-09)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -171.16762471
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.57670331 eV

  energy without entropy =      -15.57670331  energy(sigma->0) =      -15.57670331


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




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


     EDDAV:  cpu time    0.5954: real time    0.5955
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1442: real time    0.1442
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.7601: real time    0.7602

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1144826E-09  ( 0.1969305E-09)
 number of electron      10.0000005 magnetization 
 augmentation part        0.7255420 magnetization 

 Broyden mixing:
  rms(total) = 0.68765E+00    rms(broyden)= 0.68725E+00
  rms(prec ) = 0.74833E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -619.72021204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.16819431
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -171.16762471
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.57670331 eV

  energy without entropy =      -15.57670331  energy(sigma->0) =      -15.57670331


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




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


    POTLOK:  cpu time    0.8469: real time    0.8472
    SETDIJ:  cpu time    0.0679: real time    0.0679
     EDDAV:  cpu time    0.4488: real time    0.4501
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1024: real time    0.1024
    MIXING:  cpu time    0.0216: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time    1.4877: real time    1.4910

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3160547E+00  (-0.3196953E-01)
 number of electron      10.0000005 magnetization 
 augmentation part        0.7012079 magnetization 

 Broyden mixing:
  rms(total) = 0.56496E+00    rms(broyden)= 0.56493E+00
  rms(prec ) = 0.60811E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5895
  3.5895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -624.15265155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.42191486
  PAW double counting   =       486.56201620     -488.97396055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.62898321
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.26064863 eV

  energy without entropy =      -15.26064863  energy(sigma->0) =      -15.26064863


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




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


    POTLOK:  cpu time    0.8125: real time    0.8148
    SETDIJ:  cpu time    0.0685: real time    0.0685
     EDDAV:  cpu time    0.3989: real time    0.3989
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0964
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    1.3970: real time    1.3994

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3690387E+00  (-0.1597423E+00)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6473777 magnetization 

 Broyden mixing:
  rms(total) = 0.33264E+00    rms(broyden)= 0.33257E+00
  rms(prec ) = 0.35110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.1910
  2.6716  7.7104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -635.83217294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.07369467
  PAW double counting   =       593.57928727     -596.09413113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -155.12930337
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.89160989 eV

  energy without entropy =      -14.89160989  energy(sigma->0) =      -14.89160989


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




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


    POTLOK:  cpu time    0.8330: real time    0.8331
    SETDIJ:  cpu time    0.0674: real time    0.0674
     EDDAV:  cpu time    0.4636: real time    0.4636
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1078: real time    0.1078
    MIXING:  cpu time    0.0262: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.4981: real time    1.4999

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8366668E-01  (-0.8059541E-01)
 number of electron      10.0000005 magnetization 
 augmentation part        0.6593331 magnetization 

 Broyden mixing:
  rms(total) = 0.10144E+00    rms(broyden)= 0.10143E+00
  rms(prec ) = 0.11317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0372
  8.4124  1.3112  2.3879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -641.92039590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.46132317
  PAW double counting   =       756.65551613     -759.17430938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.34109285
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80794322 eV

  energy without entropy =      -14.80794322  energy(sigma->0) =      -14.80794322


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




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


    POTLOK:  cpu time    0.8618: real time    0.8623
    SETDIJ:  cpu time    0.0677: real time    0.0677
     EDDAV:  cpu time    0.4624: real time    0.4626
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1009: real time    0.1009
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    1.5140: real time    1.5149

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4850221E-02  (-0.5097843E-02)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6517119 magnetization 

 Broyden mixing:
  rms(total) = 0.80168E-01    rms(broyden)= 0.80166E-01
  rms(prec ) = 0.87528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.5838
 10.0323  4.8509  0.9116  2.5405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -642.95772076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.52022310
  PAW double counting   =       780.62733495     -783.15285850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.35108739
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80309300 eV

  energy without entropy =      -14.80309300  energy(sigma->0) =      -14.80309300


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




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


    POTLOK:  cpu time    0.8465: real time    0.8466
    SETDIJ:  cpu time    0.0675: real time    0.0675
     EDDAV:  cpu time    0.3998: real time    0.3998
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0971: real time    0.0971
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    1.4326: real time    1.4327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8921580E-02  (-0.8189551E-02)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6459758 magnetization 

 Broyden mixing:
  rms(total) = 0.43833E-01    rms(broyden)= 0.43823E-01
  rms(prec ) = 0.50448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8363
  9.2857  5.5852  2.2137  1.1590  0.9380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -641.16994971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.42100194
  PAW double counting   =       827.55858612     -830.05305437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.06177100
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79417142 eV

  energy without entropy =      -14.79417142  energy(sigma->0) =      -14.79417142


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




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


    POTLOK:  cpu time    0.8312: real time    0.8313
    SETDIJ:  cpu time    0.0675: real time    0.0675
     EDDAV:  cpu time    0.4632: real time    0.4633
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0970: real time    0.0970
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    1.4811: real time    1.4812

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3831516E-02  (-0.3300472E-02)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6530858 magnetization 

 Broyden mixing:
  rms(total) = 0.61112E-02    rms(broyden)= 0.60729E-02
  rms(prec ) = 0.65873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3823
  9.2688  5.5756  2.1149  1.5755  0.8795  0.8795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.08632053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36114126
  PAW double counting   =       823.30066666     -825.78174347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -151.09509943
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79033990 eV

  energy without entropy =      -14.79033990  energy(sigma->0) =      -14.79033990


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




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


    POTLOK:  cpu time    0.8388: real time    0.8392
    SETDIJ:  cpu time    0.0674: real time    0.0674
     EDDAV:  cpu time    0.3919: real time    0.3919
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0965
    MIXING:  cpu time    0.0356: real time    0.0356
    --------------------------------------------
      LOOP:  cpu time    1.4303: real time    1.4307

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1348865E-03  (-0.7661255E-04)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6535464 magnetization 

 Broyden mixing:
  rms(total) = 0.71918E-02    rms(broyden)= 0.71885E-02
  rms(prec ) = 0.78745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8192
  9.4027  6.1947  6.1947  2.2914  0.9487  0.9487  0.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.09900207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36156696
  PAW double counting   =       823.73732404     -826.21783501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -151.08354431
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79047479 eV

  energy without entropy =      -14.79047479  energy(sigma->0) =      -14.79047479


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




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


    POTLOK:  cpu time    0.8796: real time    0.8797
    SETDIJ:  cpu time    0.0673: real time    0.0673
     EDDAV:  cpu time    0.4041: real time    0.4046
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1109: real time    0.1109
    MIXING:  cpu time    0.0239: real time    0.0239
    --------------------------------------------
      LOOP:  cpu time    1.4859: real time    1.4865

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1840801E-05  (-0.2192508E-04)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6531100 magnetization 

 Broyden mixing:
  rms(total) = 0.38759E-02    rms(broyden)= 0.38758E-02
  rms(prec ) = 0.44309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7792
  9.9821  8.6614  5.4993  2.2554  1.1469  0.9440  0.9440  0.8008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.29531098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.37123201
  PAW double counting   =       826.35303357     -828.83244424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.89800259
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79047663 eV

  energy without entropy =      -14.79047663  energy(sigma->0) =      -14.79047663


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




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


    POTLOK:  cpu time    0.8811: real time    0.8812
    SETDIJ:  cpu time    0.0675: real time    0.0675
     EDDAV:  cpu time    0.4625: real time    0.4625
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0995: real time    0.0995
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    1.5338: real time    1.5339

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2448201E-04  (-0.2167747E-04)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6527999 magnetization 

 Broyden mixing:
  rms(total) = 0.71135E-03    rms(broyden)= 0.70969E-03
  rms(prec ) = 0.78839E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6176
 10.1612  8.7866  5.5447  2.1842  2.1842  0.9812  0.9812  0.8674  0.8674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.26227216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36784393
  PAW double counting   =       827.80514108     -830.28194082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.93023979
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79045215 eV

  energy without entropy =      -14.79045215  energy(sigma->0) =      -14.79045215


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




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


    POTLOK:  cpu time    0.8512: real time    0.8531
    SETDIJ:  cpu time    0.0675: real time    0.0675
     EDDAV:  cpu time    0.3923: real time    0.3926
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0969: real time    0.0969
    MIXING:  cpu time    0.0236: real time    0.0236
    --------------------------------------------
      LOOP:  cpu time    1.4316: real time    1.4338

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2935086E-05  (-0.7556265E-06)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6527262 magnetization 

 Broyden mixing:
  rms(total) = 0.77788E-03    rms(broyden)= 0.77762E-03
  rms(prec ) = 0.88091E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9502
 10.0008 10.0008  6.9037  5.6119  2.2632  0.9907  0.9907  1.0010  0.8696  0.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.26898801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36829259
  PAW double counting   =       827.84124085     -830.31798016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.92403595
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79045508 eV

  energy without entropy =      -14.79045508  energy(sigma->0) =      -14.79045508


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




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


    POTLOK:  cpu time    0.8532: real time    0.8537
    SETDIJ:  cpu time    0.0674: real time    0.0674
     EDDAV:  cpu time    0.3932: real time    0.3932
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0977: real time    0.0977
    MIXING:  cpu time    0.0242: real time    0.0242
    --------------------------------------------
      LOOP:  cpu time    1.4358: real time    1.4362

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1573403E-05  (-0.1232031E-05)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6528397 magnetization 

 Broyden mixing:
  rms(total) = 0.25075E-03    rms(broyden)= 0.25050E-03
  rms(prec ) = 0.27912E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6727
 10.2760  9.1551  7.2176  5.4789  2.2643  1.1293  1.1293  0.9896  0.9896  0.8847
  0.8847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.23053467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36649980
  PAW double counting   =       827.49084588     -829.96714586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.96113427
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79045351 eV

  energy without entropy =      -14.79045351  energy(sigma->0) =      -14.79045351


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




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


    POTLOK:  cpu time    0.8556: real time    0.8562
    SETDIJ:  cpu time    0.0674: real time    0.0674
     EDDAV:  cpu time    0.3935: real time    0.3935
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.3166: real time    1.3172

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7612437E-07  (-0.1372985E-06)
 number of electron      10.0000004 magnetization 
 augmentation part        0.6528397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.14715018
  Ewald energy   TEWEN  =       158.85504420
  -Hartree energ DENC   =      -640.24400617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36726627
  PAW double counting   =       827.58269819     -830.05912274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -150.94830474
  atomic energy  EATOM  =       579.50882122
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79045358 eV

  energy without entropy =      -14.79045358  energy(sigma->0) =      -14.79045358


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.7083       2 -83.4417
 
 
 
 E-fermi :  -8.8007     XC(G=0):  -0.2243     alpha+bet : -0.0590


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.1166      2.00000
      2     -14.0247      2.00000
      3     -11.6437      2.00000
      4     -11.6437      2.00000
      5      -9.0455      2.00000
      6      -2.1847      0.00000
      7      -2.1847      0.00000
      8      -0.1391      0.00000
      9       0.4352      0.00000
     10       0.5402      0.00000
     11       0.6353      0.00000
     12       0.6353      0.00000
     13       0.7151      0.00000
     14       0.7581      0.00000
     15       1.1549      0.00000
     16       1.2453      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.417  13.858   0.000   0.033  -0.000  -0.000  -0.099   0.000
 13.858  18.434   0.000   0.044  -0.000  -0.000  -0.130   0.000
  0.000   0.000  -4.536   0.000  -0.000   8.886  -0.000   0.000
  0.033   0.044   0.000  -4.572  -0.000  -0.000   8.938   0.000
 -0.000  -0.000  -0.000  -0.000  -4.536   0.000   0.000   8.886
 -0.000  -0.000   8.886  -0.000   0.000 -19.554   0.000  -0.000
 -0.099  -0.130  -0.000   8.938   0.000   0.000 -19.620  -0.000
  0.000   0.000   0.000   0.000   8.886  -0.000  -0.000 -19.554
 total augmentation occupancy for first ion, spin component:           1
  7.123  -3.209   0.000   2.058   0.000   0.000   0.373   0.000
 -3.209   1.848  -0.000  -1.579  -0.000  -0.000  -0.225  -0.000
  0.000  -0.000   0.809  -0.000   0.000   0.058   0.000   0.000
  2.058  -1.579  -0.000   2.195   0.000   0.000   0.203   0.000
  0.000  -0.000   0.000   0.000   0.809   0.000  -0.000   0.058
  0.000  -0.000   0.058   0.000   0.000   0.004   0.000   0.000
  0.373  -0.225   0.000   0.203  -0.000   0.000   0.028   0.000
  0.000  -0.000   0.000   0.000   0.058   0.000   0.000   0.004


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


    CHARGE:  cpu time    0.0973: real time    0.0973
    FORLOC:  cpu time    0.0404: real time    0.0405
    FORNL :  cpu time    0.0166: real time    0.0166
    STRESS:  cpu time    0.3465: real time    0.3467
    FORCOR:  cpu time    0.8571: real time    0.8574
    FORHAR:  cpu time    0.2329: real time    0.2329
    MIXING:  cpu time    0.0242: real time    0.0242
    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     0.14715     0.14715     0.14715
  Ewald     -43.65101   -43.65101   246.15716     0.00000    -0.00000    -0.00000
  Hartree   181.22908   181.22908   277.77868     0.00000    -0.00000     0.00000
  E(xc)     -43.94028   -43.94028   -42.83528     0.00000     0.00000    -0.00000
  Local    -272.26779  -272.26779  -633.22669    -0.00000     0.00000    -0.00000
  n-local   -18.15609   -18.15609   -29.48786    -0.00000     0.00000     0.00000
  augment     6.22959     6.22959     5.78621    -0.00000     0.00000    -0.00000
  Kinetic   190.36665   190.36665   174.70407    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04270    -0.04270    -0.97657    -0.00000     0.00000    -0.00000
  in kB      -0.02304    -0.02304    -0.52691    -0.00000     0.00000    -0.00000
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     2969.47
      direct lattice vectors                 reciprocal lattice vectors
    14.000000000  0.000000000  0.000000000     0.071428571  0.000000000  0.000000000
     0.000000000 14.000000000  0.000000000     0.000000000  0.071428571  0.000000000
     0.000000000  0.000000000 15.150340000     0.000000000  0.000000000  0.066005119

  length of vectors
    14.000000000 14.000000000 15.150340000     0.071428571  0.071428571  0.066005119


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.334E-06 0.105E-05 0.233E+03   0.339E-17 0.319E-17 -.261E+03   0.630E-07 -.268E-06 0.281E+02   0.214E-06 -.702E-06 0.151E-02
   -.114E-06 0.866E-06 -.203E+03   -.669E-17 -.512E-17 0.261E+03   0.176E-07 0.195E-06 -.589E+02   0.917E-07 -.107E-05 0.310E-02
 -----------------------------------------------------------------------------------------------
   -.448E-06 0.191E-05 0.308E+02   -.330E-17 -.193E-17 0.000E+00   0.806E-07 -.730E-07 -.308E+02   0.306E-06 -.177E-05 0.461E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.00000      7.00000      7.00000        -0.000000      0.000000      0.800440
      7.00000      7.00000      8.15034         0.000000     -0.000000     -0.800440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000961


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.79045358 eV

  energy  without entropy=      -14.79045358  energy(sigma->0) =      -14.79045358
 


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


    POTLOK:  cpu time    0.9412: real time    0.9415


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


 writing wavefunctions
     LOOP+:  cpu time   43.8505: real time   43.9411
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   234743. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13918. kBytes
   fftplans  :      53013. kBytes
   grid      :     135022. kBytes
   one-center:          6. kBytes
   wavefun   :       2784. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       66.419
                            User time (sec):       59.927
                          System time (sec):        6.492
                         Elapsed time (sec):       67.089
  
                   Maximum memory used (kb):      467632.
                   Average memory used (kb):           0.
  
                          Minor page faults:       437457
                          Major page faults:          239
                 Voluntary context switches:         2543
