 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:04:52
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: c1 h1 n1                                
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.09   3 1.16
   2  0.000  0.000  0.257-   1 1.09
   3  0.000  0.000  0.727-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    20.0000000000
 C/A-ratio  =     0.2122721191
  
  Lattice vectors:
  
 A1 = (  20.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  20.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2454423810)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    1    1    4
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
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   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=  10884
   dimension x,y,z NGX =   192 NGY =  192 NGZ =   40
   dimension x,y,z NGXF=   384 NGYF=  384 NGZF=   80
   support grid    NGXF=   384 NGYF=  384 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.96, 15.96, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.92, 31.92, 31.33 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.  46.12 46.12  9.79*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   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   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.914E-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  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  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  =   0.01  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     566.06      3819.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.295629  0.558658  1.189102  0.087397
  Thomas-Fermi vector in A             =   1.159384
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      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 =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            5
 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  :      800.00
  volume of cell :     1698.18
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    20.000000000 20.000000000  4.245442381     0.050000000  0.050000000  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.05888668       0.500
   0.00000000  0.00000000  0.11777336       0.250
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.25000000       0.500
   0.00000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  0.25656306
   0.00000000  0.00000000  0.72687504
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  1.08922369
   0.00000000  0.00000000  3.08590608
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   87275
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:   87220
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   87220

 maximum and minimum number of plane-waves per node :     11127    10774

 maximum number of plane-waves:     87275
 maximum index in each direction: 
   IXMAX=   46   IYMAX=   46   IZMAX=    9
   IXMIN=  -46   IYMIN=  -46   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0   125766. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6805. kBytes
   fftplans  :      30822. kBytes
   grid      :      55517. kBytes
   one-center:          3. kBytes
   wavefun   :       2619. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 93   NGY = 93   NGZ = 19
  (NGX  =384   NGY  =384   NGZ  = 80)
  gives a total of 164331 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          573 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.149
 Maximum number of real-space cells 2x 2x 7
 Maximum number of reciprocal cells 4x 4x 1

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.5292: real time    0.5374
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.3693: real time    0.3718
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.8996: real time    0.9107

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.8844982E+02  (-0.2059548E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -716.73377038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695498
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -56.81979957
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        88.44981581 eV

  energy without entropy =       88.44981581  energy(sigma->0) =       88.44981581


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




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


     EDDAV:  cpu time    0.5286: real time    0.5300
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5289: real time    0.5302

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.8612179E+02  (-0.7635401E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -716.73377038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695498
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -142.94159179
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.32802359 eV

  energy without entropy =        2.32802359  energy(sigma->0) =        2.32802359


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




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


     EDDAV:  cpu time    0.4515: real time    0.4529
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4518: real time    0.4532

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.2358653E+02  (-0.2357223E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -716.73377038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695498
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.52811987
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.25850448 eV

  energy without entropy =      -21.25850448  energy(sigma->0) =      -21.25850448


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




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


     EDDAV:  cpu time    0.5516: real time    0.5534
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5518: real time    0.5536

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.7440029E+00  (-0.7439703E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -716.73377038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695498
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.27212278
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00250740 eV

  energy without entropy =      -22.00250740  energy(sigma->0) =      -22.00250740


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




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


     EDDAV:  cpu time    0.5027: real time    0.5042
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.2146: real time    0.2152
    MIXING:  cpu time    0.0203: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    0.7380: real time    0.7406

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1209494E-02  (-0.1209445E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540278 magnetization 

 Broyden mixing:
  rms(total) = 0.84958E+00    rms(broyden)= 0.84957E+00
  rms(prec ) = 0.91056E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -716.73377038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695498
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.27333227
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00371689 eV

  energy without entropy =      -22.00371689  energy(sigma->0) =      -22.00371689


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




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


    POTLOK:  cpu time    0.4925: real time    0.4946
    SETDIJ:  cpu time    0.0033: real time    0.0034
     EDDAV:  cpu time    0.4788: real time    0.4800
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2104: real time    0.2109
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    1.2059: real time    1.2097

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1623588E+01  (-0.5103640E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3020890 magnetization 

 Broyden mixing:
  rms(total) = 0.46832E+00    rms(broyden)= 0.46832E+00
  rms(prec ) = 0.49165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2586
  1.2586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -735.57305603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70099890
  PAW double counting   =       504.80146538     -506.77935932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.65587637
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38012897 eV

  energy without entropy =      -20.38012897  energy(sigma->0) =      -20.38012897


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




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


    POTLOK:  cpu time    0.4910: real time    0.4926
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    0.6356: real time    0.6398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2091: real time    0.2112
    MIXING:  cpu time    0.0199: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    1.3587: real time    1.3670

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.3167484E+00  (-0.1575629E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3081557 magnetization 

 Broyden mixing:
  rms(total) = 0.23670E+00    rms(broyden)= 0.23670E+00
  rms(prec ) = 0.24796E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3817
  0.7662  1.9972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -743.79042667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.16210996
  PAW double counting   =       687.54272509     -689.60155021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.50193721
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06338057 eV

  energy without entropy =      -20.06338057  energy(sigma->0) =      -20.06338057


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




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


    POTLOK:  cpu time    0.4910: real time    0.4952
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.4737: real time    0.4749
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2107: real time    0.2112
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    1.1988: real time    1.2047

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6786096E-01  (-0.4029956E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2935036 magnetization 

 Broyden mixing:
  rms(total) = 0.85462E-01    rms(broyden)= 0.85461E-01
  rms(prec ) = 0.89124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.1381  1.6624  0.7020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -749.84381269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51477771
  PAW double counting   =       843.95466687     -846.05933009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.68751987
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99551961 eV

  energy without entropy =      -19.99551961  energy(sigma->0) =      -19.99551961


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




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


    POTLOK:  cpu time    0.5031: real time    0.5048
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.4387: real time    0.4400
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2105: real time    0.2110
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    1.1746: real time    1.1782

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7295466E-02  (-0.2967717E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952875 magnetization 

 Broyden mixing:
  rms(total) = 0.15266E-01    rms(broyden)= 0.15266E-01
  rms(prec ) = 0.18798E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4085
  2.3256  1.5934  0.9988  0.7162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -750.02909683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51427514
  PAW double counting   =       900.62734599     -902.71031949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.51612743
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98822415 eV

  energy without entropy =      -19.98822415  energy(sigma->0) =      -19.98822415


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




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


    POTLOK:  cpu time    0.5024: real time    0.5040
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.4765: real time    0.4777
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2101: real time    0.2106
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    1.2115: real time    1.2148

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.4790816E-03  (-0.1459357E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954687 magnetization 

 Broyden mixing:
  rms(total) = 0.79520E-02    rms(broyden)= 0.79519E-02
  rms(prec ) = 0.11472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4961
  2.2706  1.9527  1.6863  0.7116  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -750.66082791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53829383
  PAW double counting   =       908.93862027     -911.02193838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.90759134
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98774507 eV

  energy without entropy =      -19.98774507  energy(sigma->0) =      -19.98774507


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




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


    POTLOK:  cpu time    0.5001: real time    0.5020
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3813: real time    0.3822
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2102: real time    0.2107
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    1.1170: real time    1.1204

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.4077908E-03  (-0.7169417E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952621 magnetization 

 Broyden mixing:
  rms(total) = 0.38975E-02    rms(broyden)= 0.38975E-02
  rms(prec ) = 0.65394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5735
  2.8518  2.3797  0.7115  1.3976  0.9840  1.1166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -751.46946317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56050770
  PAW double counting   =       907.13106998     -909.21414899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.12181684
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98815286 eV

  energy without entropy =      -19.98815286  energy(sigma->0) =      -19.98815286


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




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


    POTLOK:  cpu time    0.5040: real time    0.5057
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.4301: real time    0.4316
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2100: real time    0.2107
    MIXING:  cpu time    0.0236: real time    0.0237
    --------------------------------------------
      LOOP:  cpu time    1.1683: real time    1.1723

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4581079E-03  (-0.1558353E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953066 magnetization 

 Broyden mixing:
  rms(total) = 0.22739E-02    rms(broyden)= 0.22739E-02
  rms(prec ) = 0.41515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7969
  3.6663  2.3845  2.3845  1.4831  0.7122  1.0408  0.9072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -751.87891507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56645182
  PAW double counting   =       906.45863579     -908.53969057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.72079140
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98861096 eV

  energy without entropy =      -19.98861096  energy(sigma->0) =      -19.98861096


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




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


    POTLOK:  cpu time    0.5002: real time    0.5019
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.4289: real time    0.4299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2102: real time    0.2108
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.1669: real time    1.1702

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8144374E-03  (-0.2928158E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951593 magnetization 

 Broyden mixing:
  rms(total) = 0.12667E-02    rms(broyden)= 0.12667E-02
  rms(prec ) = 0.19460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7987
  4.3312  2.5456  2.1282  1.5267  0.7125  0.8794  1.1331  1.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.48725075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57726784
  PAW double counting   =       905.18003987     -907.26115419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.12402664
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98942540 eV

  energy without entropy =      -19.98942540  energy(sigma->0) =      -19.98942540


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




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


    POTLOK:  cpu time    0.5023: real time    0.5038
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.4877: real time    0.4895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2097: real time    0.2102
    MIXING:  cpu time    0.0248: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.2255: real time    1.2294

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5804521E-03  (-0.2458082E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951657 magnetization 

 Broyden mixing:
  rms(total) = 0.87991E-03    rms(broyden)= 0.87991E-03
  rms(prec ) = 0.13230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0882
  6.0565  2.9463  2.3239  2.3239  1.4764  0.7124  0.9050  1.0248  1.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.59159751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57701887
  PAW double counting   =       904.67150356     -906.75260663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.02002261
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99000585 eV

  energy without entropy =      -19.99000585  energy(sigma->0) =      -19.99000585


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




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


    POTLOK:  cpu time    0.5056: real time    0.5072
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.4271: real time    0.4284
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2098: real time    0.2103
    MIXING:  cpu time    0.0239: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time    1.1674: real time    1.1707

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.7973348E-03  (-0.7170072E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951559 magnetization 

 Broyden mixing:
  rms(total) = 0.39584E-03    rms(broyden)= 0.39583E-03
  rms(prec ) = 0.60484E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1562
  6.7163  3.3239  2.5156  1.9284  1.9284  1.4680  0.7124  1.0913  0.9619  0.9157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.70326799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57676349
  PAW double counting   =       905.33128728     -907.41252734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.90875711
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99080319 eV

  energy without entropy =      -19.99080319  energy(sigma->0) =      -19.99080319


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




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


    POTLOK:  cpu time    0.5119: real time    0.5137
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.4625: real time    0.4637
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2124: real time    0.2130
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    1.2088: real time    1.2126

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.3030388E-03  (-0.2741845E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951362 magnetization 

 Broyden mixing:
  rms(total) = 0.32447E-03    rms(broyden)= 0.32447E-03
  rms(prec ) = 0.40815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3542
  7.7475  4.5251  2.8399  2.3885  2.1898  1.4464  0.7124  0.9035  1.0545  1.0443
  1.0443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.70706317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57568980
  PAW double counting   =       905.48947373     -907.57056890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.90433615
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99110623 eV

  energy without entropy =      -19.99110623  energy(sigma->0) =      -19.99110623


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




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


    POTLOK:  cpu time    0.5128: real time    0.5143
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.4807: real time    0.4821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2127: real time    0.2134
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    1.2314: real time    1.2351

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.1162382E-03  (-0.1030196E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951468 magnetization 

 Broyden mixing:
  rms(total) = 0.12118E-03    rms(broyden)= 0.12118E-03
  rms(prec ) = 0.16834E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3021
  7.6814  4.6454  2.5938  2.5938  2.2634  1.6223  0.7124  1.3107  1.3107  0.9050
  0.9930  0.9930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.71355430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57523100
  PAW double counting   =       905.27835226     -907.35940409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.89754580
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99122247 eV

  energy without entropy =      -19.99122247  energy(sigma->0) =      -19.99122247


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




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


    POTLOK:  cpu time    0.5071: real time    0.5087
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.5116: real time    0.5130
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2120: real time    0.2125
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2580

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.2755990E-04  (-0.4143688E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951412 magnetization 

 Broyden mixing:
  rms(total) = 0.58357E-04    rms(broyden)= 0.58357E-04
  rms(prec ) = 0.91954E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4299
  8.1834  5.5041  3.5460  2.6088  2.4233  2.1990  1.4333  0.7124  1.0910  1.0449
  0.9937  0.9003  0.9491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.71952660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57526785
  PAW double counting   =       905.22338303     -907.30449541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.89157736
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99125003 eV

  energy without entropy =      -19.99125003  energy(sigma->0) =      -19.99125003


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




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


    POTLOK:  cpu time    0.5052: real time    0.5068
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.4634: real time    0.4649
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2120: real time    0.2125
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    1.2027: real time    1.2063

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1661993E-04  (-0.7038700E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951416 magnetization 

 Broyden mixing:
  rms(total) = 0.59991E-04    rms(broyden)= 0.59991E-04
  rms(prec ) = 0.70976E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4468
  8.1688  5.6652  3.6002  2.7770  2.4492  2.2475  2.1287  1.3894  0.7124  1.2325
  0.9023  0.9908  0.9908  0.9995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72401361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528526
  PAW double counting   =       905.23512636     -907.31624130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88712182
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99126665 eV

  energy without entropy =      -19.99126665  energy(sigma->0) =      -19.99126665


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




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


    POTLOK:  cpu time    0.5044: real time    0.5060
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.4870: real time    0.4883
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2109: real time    0.2123
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    1.2253: real time    1.2296

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.8417954E-05  (-0.6996805E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951407 magnetization 

 Broyden mixing:
  rms(total) = 0.29570E-04    rms(broyden)= 0.29570E-04
  rms(prec ) = 0.34502E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5100
  8.6731  6.3088  4.4313  3.1054  2.4601  2.4601  2.1832  1.4284  0.7124  1.1277
  1.0479  0.9825  0.9825  0.9018  0.8452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72757949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57534715
  PAW double counting   =       905.26788615     -907.34898722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88364012
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127506 eV

  energy without entropy =      -19.99127506  energy(sigma->0) =      -19.99127506


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




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


    POTLOK:  cpu time    0.5057: real time    0.5075
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.4403: real time    0.4415
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.2125: real time    0.2130
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    1.1842: real time    1.1878

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1107195E-05  (-0.2322993E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951412 magnetization 

 Broyden mixing:
  rms(total) = 0.22080E-04    rms(broyden)= 0.22080E-04
  rms(prec ) = 0.24042E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6809
  8.9978  7.3063  5.0010  3.6771  2.8577  2.3730  2.3730  2.1534  1.4251  0.7124
  1.1664  1.0440  0.9814  0.9814  0.9019  0.9420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72699059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529141
  PAW double counting   =       905.26865226     -907.34973881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88418892
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127617 eV

  energy without entropy =      -19.99127617  energy(sigma->0) =      -19.99127617


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




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


    POTLOK:  cpu time    0.5194: real time    0.5210
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3707: real time    0.3717
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.2123: real time    0.2132
    MIXING:  cpu time    0.0228: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time    1.1295: real time    1.1331

 eigenvalue-minimisations  :    62
 total energy-change (2. order) :-0.1473432E-05  (-0.1176256E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951416 magnetization 

 Broyden mixing:
  rms(total) = 0.44885E-05    rms(broyden)= 0.44884E-05
  rms(prec ) = 0.54940E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5737
  9.1659  7.3392  5.0410  3.6451  2.7886  2.4049  2.4049  2.1390  1.4242  0.7124
  1.1685  1.0424  0.9858  0.9858  0.9028  0.9311  0.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72728387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528516
  PAW double counting   =       905.25735548     -907.33844772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88388516
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127764 eV

  energy without entropy =      -19.99127764  energy(sigma->0) =      -19.99127764


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




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


    POTLOK:  cpu time    0.5186: real time    0.5201
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.4850: real time    0.4863
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.2128: real time    0.2133
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.2456: real time    1.2490

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.8371308E-07  (-0.1010392E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951416 magnetization 

 Broyden mixing:
  rms(total) = 0.33429E-05    rms(broyden)= 0.33429E-05
  rms(prec ) = 0.43014E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6437
  9.3482  7.5531  5.2194  3.9178  2.9496  2.7652  2.2725  2.2725  2.1624  1.4218
  0.7124  1.1850  0.9044  1.0027  1.0027  1.0163  0.9407  0.9407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72727891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528314
  PAW double counting   =       905.25699859     -907.33809118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88388783
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127773 eV

  energy without entropy =      -19.99127773  energy(sigma->0) =      -19.99127773


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




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


    POTLOK:  cpu time    0.5225: real time    0.5241
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    0.4736: real time    0.4751
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.2118: real time    0.2123
    MIXING:  cpu time    0.0234: real time    0.0234
    --------------------------------------------
      LOOP:  cpu time    1.2337: real time    1.2373

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1934054E-06  (-0.9299583E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.23912E-05    rms(broyden)= 0.23912E-05
  rms(prec ) = 0.26874E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6107
  9.4919  7.6497  5.3865  4.2363  3.2693  2.7166  2.3669  2.3669  2.1116  1.4222
  0.7124  1.1819  1.0444  0.9887  0.9887  0.9036  0.9406  0.9127  0.9127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72734358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528294
  PAW double counting   =       905.25563059     -907.33672377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88382257
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127792 eV

  energy without entropy =      -19.99127792  energy(sigma->0) =      -19.99127792


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




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


    POTLOK:  cpu time    0.5048: real time    0.5068
    SETDIJ:  cpu time    0.0028: real time    0.0029
     EDDAV:  cpu time    0.4730: real time    0.4742
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.2119: real time    0.2125
    MIXING:  cpu time    0.0240: real time    0.0241
    --------------------------------------------
      LOOP:  cpu time    1.2185: real time    1.2224

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.3187353E-07  ( 0.6051160E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951415 magnetization 

 Broyden mixing:
  rms(total) = 0.12947E-05    rms(broyden)= 0.12947E-05
  rms(prec ) = 0.15637E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7175
  9.5705  7.7985  5.8291  4.9238  3.7146  2.9468  2.6011  2.3693  2.3693  2.1075
  1.4211  0.7124  1.1899  0.9038  1.0288  1.0025  1.0025  0.9640  0.9474  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72735089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528242
  PAW double counting   =       905.25695749     -907.33805082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88381462
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127795 eV

  energy without entropy =      -19.99127795  energy(sigma->0) =      -19.99127795


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




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


    POTLOK:  cpu time    0.5134: real time    0.5152
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.4027: real time    0.4037
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.2128: real time    0.2135
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    1.1594: real time    1.1629

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.7411995E-07  (-0.3080647E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951415 magnetization 

 Broyden mixing:
  rms(total) = 0.78966E-06    rms(broyden)= 0.78966E-06
  rms(prec ) = 0.84533E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6621
  9.5433  7.8996  5.9741  5.0272  3.7642  3.0304  2.6629  2.3372  2.3372  2.0781
  1.4219  0.7124  1.1883  1.0618  0.9038  0.9585  0.9585  0.9780  0.9780  1.0446
  1.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72739316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528306
  PAW double counting   =       905.25782789     -907.33892079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88377351
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127803 eV

  energy without entropy =      -19.99127803  energy(sigma->0) =      -19.99127803


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




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


    POTLOK:  cpu time    0.5135: real time    0.5152
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.4752: real time    0.4764
       DOS:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9924: real time    0.9952

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.9118025E-08  ( 0.8163248E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.26217552
  Ewald energy   TEWEN  =       405.67521481
  -Hartree energ DENC   =      -752.72739997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528333
  PAW double counting   =       905.25764890     -907.33874172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.88376704
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127804 eV

  energy without entropy =      -19.99127804  energy(sigma->0) =      -19.99127804


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -60.3582       2 -44.1634       3 -74.0050
 
 
 
 E-fermi :  -8.9075     XC(G=0):  -0.3315     alpha+bet : -0.1264


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1179      2.00000
      2     -14.3072      2.00000
      3     -10.1473      2.00000
      4      -9.1537      2.00000
      5      -9.1537      2.00000
      6      -0.5440      0.00000
      7      -0.5440      0.00000
      8      -0.3189      0.00000
      9       0.2976      0.00000
     10       0.2976      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.0910      2.00000
      2     -14.6604      2.00000
      3      -9.5385      2.00000
      4      -9.0807      2.00000
      5      -9.0807      2.00000
      6      -1.1263      0.00000
      7      -1.1263      0.00000
      8       0.1608      0.00000
      9       0.7431      0.00000
     10       0.8436      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0635      2.00000
      2     -14.9560      2.00000
      3      -9.0041      2.00000
      4      -9.0041      2.00000
      5      -8.9575      2.00000
      6      -1.5855      0.00000
      7      -1.5855      0.00000
      8       1.1733      0.00000
      9       1.7516      0.00000
     10       2.2352      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
 10.357  13.777  -0.000  -0.004   0.000   0.000   0.018   0.000
 13.777  18.324  -0.000  -0.006  -0.000   0.000   0.024   0.000
 -0.000  -0.000  -4.451  -0.000   0.000   8.706   0.000  -0.000
 -0.004  -0.006  -0.000  -4.482   0.000   0.000   8.753  -0.000
  0.000  -0.000   0.000   0.000  -4.451  -0.000  -0.000   8.706
  0.000   0.000   8.706   0.000  -0.000 -19.170  -0.000   0.000
  0.018   0.024   0.000   8.753  -0.000  -0.000 -19.238   0.000
  0.000   0.000  -0.000  -0.000   8.706   0.000   0.000 -19.170
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857   0.000  -1.183   0.000  -0.000  -0.224   0.000
 -3.857   1.849   0.000   0.759   0.000   0.000   0.136   0.000
  0.000   0.000   1.187   0.000   0.000   0.073  -0.000   0.000
 -1.183   0.759   0.000   2.366   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.187   0.000   0.000   0.073
 -0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136  -0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.2131: real time    0.2139
    FORLOC:  cpu time    0.0302: real time    0.0302
    FORNL :  cpu time    0.0080: real time    0.0081
    STRESS:  cpu time    0.1900: real time    0.1906
    FORCOR:  cpu time    0.5409: real time    0.5422
    FORHAR:  cpu time    0.1478: real time    0.1482
    MIXING:  cpu time    0.0244: real time    0.0244
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04703

 E6    (eV) :    -0.0337
 E8    (eV) :    -0.0134
 % E8        : 28.41
    FORVDW:  cpu time    0.0130: real time    0.0149

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.26218     0.26218     0.26218
  Ewald    -169.59114  -169.59114   744.85746     0.00000    -0.00000    -0.00000
  Hartree    34.28218    34.28218   684.16302     0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000    -0.00000     0.00000
  Local      12.69795    12.69795 -1516.94096    -0.00000    -0.00000     0.00000
  n-local   -13.92023   -13.92023   -19.33310    -0.00000    -0.00000    -0.00000
  augment     0.58137     0.58137     0.52829    -0.00000     0.00000     0.00000
  Kinetic   174.79618   174.79618   144.25809     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00005    -0.00005    -0.06694    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02452    -0.02452     0.12522     0.00000     0.00000     0.00000
  in kB      -0.02314    -0.02314     0.11814     0.00000     0.00000     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     1698.18
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    20.000000000 20.000000000  4.245442381     0.050000000  0.050000000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E-14 0.174E-12 -.140E+03   -.144E-18 -.144E-18 0.146E+03   0.485E-26 0.105E-25 -.661E+01   -.248E-13 0.665E-13 -.269E-05
   0.207E-15 -.195E-13 -.339E+02   -.692E-19 -.692E-19 0.401E+02   0.757E-28 -.126E-27 -.607E+01   -.507E-14 0.146E-13 -.967E-06
   0.201E-14 -.178E-12 0.149E+03   0.314E-18 0.314E-18 -.186E+03   -.404E-27 0.242E-26 0.375E+02   -.389E-13 0.977E-13 0.796E-05
 -----------------------------------------------------------------------------------------------
   0.345E-14 -.235E-13 -.248E+02   0.101E-18 0.101E-18 0.000E+00   0.452E-26 0.128E-25 0.248E+02   -.687E-13 0.179E-12 0.430E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.164846
      0.00000      0.00000      1.08922        -0.000000     -0.000000      0.175008
      0.00000      0.00000      3.08591         0.000000      0.000000     -0.010162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03831266 eV

  energy  without entropy=      -20.03831266  energy(sigma->0) =      -20.03831266
  enthalpy is  TOTEN    =       -20.03725274 eV   P V=        0.00105992



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


    POTLOK:  cpu time    0.5085: real time    0.5098


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


     LOOP+:  cpu time   31.1327: real time   31.2465
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   125766. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6805. kBytes
   fftplans  :      30822. kBytes
   grid      :      55517. kBytes
   one-center:          3. kBytes
   wavefun   :       2619. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       33.329
                            User time (sec):       30.737
                          System time (sec):        2.592
                         Elapsed time (sec):       33.485
  
                   Maximum memory used (kb):      217580.
                   Average memory used (kb):           0.
  
                          Minor page faults:       191271
                          Major page faults:            0
                 Voluntary context switches:         1503
