 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:02:14
 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: findsym-output                          
  positions 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  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.116051  0.000000      1.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 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.   9.23  9.94 69.19*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=  -0.366E-27a.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 =      40.0000    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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 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            8
 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 :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.12496580  0.00000000  0.00000000       0.250
   0.00000000  0.11605100  0.00000000       0.250
   0.12496580  0.11605100  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   26668

 maximum and minimum number of plane-waves per node :      3367     3278

 maximum number of plane-waves:     26668
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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    62076. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3198. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       2999. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1269: real time    0.1351
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.2495: real time    0.2526
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3776: real time    0.3891

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4571739E+03  (-0.1713067E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -100.82495322
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       457.17392135 eV

  energy without entropy =      457.17392135  energy(sigma->0) =      457.17392135


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




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


     EDDAV:  cpu time    0.3411: real time    0.3419
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3412: real time    0.3420

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.4512091E+03  (-0.4322907E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -552.03403365
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.96484093 eV

  energy without entropy =        5.96484093  energy(sigma->0) =        5.96484093


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




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


     EDDAV:  cpu time    0.2806: real time    0.2815
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2807: real time    0.2816

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.8904273E+02  (-0.8883154E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.07676805
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.07789348 eV

  energy without entropy =      -83.07789348  energy(sigma->0) =      -83.07789348


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




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


     EDDAV:  cpu time    0.3062: real time    0.3071
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3063: real time    0.3073

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.3228165E+01  (-0.3214628E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.30493288
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.30605830 eV

  energy without entropy =      -86.30605830  energy(sigma->0) =      -86.30605830


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




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


     EDDAV:  cpu time    0.3425: real time    0.3441
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0262: real time    0.0264
    MIXING:  cpu time    0.0060: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    0.3748: real time    0.3771

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.6334245E-01  (-0.6321772E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5537821 magnetization 

 Broyden mixing:
  rms(total) = 0.14693E+01    rms(broyden)= 0.14693E+01
  rms(prec ) = 0.15067E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.36827533
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.36940075 eV

  energy without entropy =      -86.36940075  energy(sigma->0) =      -86.36940075


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




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


    POTLOK:  cpu time    0.1097: real time    0.1101
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3107: real time    0.3114
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0060: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.4515: real time    0.4530

 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.3346056E+01  (-0.6243374E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4236184 magnetization 

 Broyden mixing:
  rms(total) = 0.77549E+00    rms(broyden)= 0.77549E+00
  rms(prec ) = 0.79101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6530
  1.6530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17189.86464226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.20838697
  PAW double counting   =      1985.13511480    -1992.99115635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.70401432
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.02334467 eV

  energy without entropy =      -83.02334467  energy(sigma->0) =      -83.02334467


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




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


    POTLOK:  cpu time    0.1076: real time    0.1082
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2928: real time    0.2935
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0232
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4308: real time    0.4321

 eigenvalue-minimisations  :   296
 total energy-change (2. order) : 0.7917108E+00  (-0.1456171E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3883739 magnetization 

 Broyden mixing:
  rms(total) = 0.30296E+00    rms(broyden)= 0.30296E+00
  rms(prec ) = 0.30780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8129
  1.2188  2.4069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17231.72635358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.19593084
  PAW double counting   =      2898.18715347    -2906.59003049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -548.49130059
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.23163385 eV

  energy without entropy =      -82.23163385  energy(sigma->0) =      -82.23163385


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




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


    POTLOK:  cpu time    0.1101: real time    0.1106
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3015: real time    0.3022
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0250: real time    0.0251
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.4438: real time    0.4452

 eigenvalue-minimisations  :   300
 total energy-change (2. order) : 0.7674440E-01  (-0.2189415E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3898258 magnetization 

 Broyden mixing:
  rms(total) = 0.75772E-01    rms(broyden)= 0.75771E-01
  rms(prec ) = 0.79566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7410
  1.1662  2.3104  1.7464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17251.87653414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.93633725
  PAW double counting   =      3465.16224053    -3473.74332858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -528.82657101
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.15488946 eV

  energy without entropy =      -82.15488946  energy(sigma->0) =      -82.15488946


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




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


    POTLOK:  cpu time    0.1091: real time    0.1095
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2814: real time    0.2821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0233
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.4212: real time    0.4223

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.1027993E-01  (-0.3114215E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3881882 magnetization 

 Broyden mixing:
  rms(total) = 0.20724E-01    rms(broyden)= 0.20724E-01
  rms(prec ) = 0.26402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6597
  2.4836  1.1033  1.1033  1.9488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17257.23424741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.91862440
  PAW double counting   =      3502.87169680    -3511.41959321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -523.47405660
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14460953 eV

  energy without entropy =      -82.14460953  energy(sigma->0) =      -82.14460953


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




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


    POTLOK:  cpu time    0.1083: real time    0.1092
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2966: real time    0.2973
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.4352: real time    0.4368

 eigenvalue-minimisations  :   304
 total energy-change (2. order) : 0.3799721E-02  (-0.2660319E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3879488 magnetization 

 Broyden mixing:
  rms(total) = 0.10957E-01    rms(broyden)= 0.10956E-01
  rms(prec ) = 0.16841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6790
  2.3050  2.3050  1.0527  1.3661  1.3661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17262.17498872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96106682
  PAW double counting   =      3529.85755708    -3538.40208087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -518.57533060
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14080981 eV

  energy without entropy =      -82.14080981  energy(sigma->0) =      -82.14080981


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




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


    POTLOK:  cpu time    0.1089: real time    0.1095
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2814: real time    0.2821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0234
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.4210: real time    0.4224

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1750683E-02  (-0.3283794E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3882337 magnetization 

 Broyden mixing:
  rms(total) = 0.83550E-02    rms(broyden)= 0.83550E-02
  rms(prec ) = 0.11783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7524
  3.0915  2.5613  1.7208  1.0487  1.0460  1.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17268.78412302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.98540938
  PAW double counting   =      3516.34397434    -3524.88323447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.99405185
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.13905912 eV

  energy without entropy =      -82.13905912  energy(sigma->0) =      -82.13905912


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.2814: real time    0.2821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0235: real time    0.0235
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.4213: real time    0.4226

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.2395605E-03  (-0.1737471E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3869189 magnetization 

 Broyden mixing:
  rms(total) = 0.43190E-02    rms(broyden)= 0.43189E-02
  rms(prec ) = 0.63429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9120
  3.7772  2.6699  1.8714  1.8714  0.9496  1.1224  1.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17274.63211586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.02572650
  PAW double counting   =      3520.59643361    -3529.13460895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -506.18722135
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.13881956 eV

  energy without entropy =      -82.13881956  energy(sigma->0) =      -82.13881956


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




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


    POTLOK:  cpu time    0.1097: real time    0.1103
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2604: real time    0.2611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.4006: real time    0.4020

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.1436552E-02  (-0.5203685E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866333 magnetization 

 Broyden mixing:
  rms(total) = 0.32441E-02    rms(broyden)= 0.32441E-02
  rms(prec ) = 0.40612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0451
  5.4129  2.5365  2.3907  1.6978  0.9400  1.1575  1.1127  1.1127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17278.31562940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.02892862
  PAW double counting   =      3516.64584688    -3525.18106111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -502.51130759
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14025612 eV

  energy without entropy =      -82.14025612  energy(sigma->0) =      -82.14025612


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




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


    POTLOK:  cpu time    0.1098: real time    0.1103
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2750: real time    0.2757
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0235
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.4156: real time    0.4171

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.7198455E-03  (-0.2064008E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3867084 magnetization 

 Broyden mixing:
  rms(total) = 0.14194E-02    rms(broyden)= 0.14194E-02
  rms(prec ) = 0.19277E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2000
  6.4228  2.9852  2.4505  2.1237  1.4930  1.1491  1.1491  0.9651  1.0619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.39963790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03414113
  PAW double counting   =      3516.21450181    -3524.75085584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.43209165
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14097596 eV

  energy without entropy =      -82.14097596  energy(sigma->0) =      -82.14097596


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




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


    POTLOK:  cpu time    0.1131: real time    0.1136
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2810: real time    0.2817
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0234: real time    0.0235
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.4246: real time    0.4259

 eigenvalue-minimisations  :   280
 total energy-change (2. order) :-0.7830124E-03  (-0.1073278E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3867235 magnetization 

 Broyden mixing:
  rms(total) = 0.83676E-03    rms(broyden)= 0.83676E-03
  rms(prec ) = 0.10314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2162
  7.1557  3.3772  2.5001  2.0977  1.6674  1.1374  1.1374  1.1887  0.9502  0.9502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.39433362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03156350
  PAW double counting   =      3516.45252602    -3524.98952374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.43495762
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14175897 eV

  energy without entropy =      -82.14175897  energy(sigma->0) =      -82.14175897


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




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


    POTLOK:  cpu time    0.1087: real time    0.1092
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2922: real time    0.2929
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0263: real time    0.0264
    MIXING:  cpu time    0.0086: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    0.4372: real time    0.4389

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.3095430E-03  (-0.1829297E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866866 magnetization 

 Broyden mixing:
  rms(total) = 0.62962E-03    rms(broyden)= 0.62962E-03
  rms(prec ) = 0.74485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3807
  7.8147  4.2770  2.5875  2.5875  2.0474  1.5936  1.1424  1.1424  1.0353  1.0353
  0.9244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.63013900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03190106
  PAW double counting   =      3516.65115646    -3525.18813470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.19981883
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14206852 eV

  energy without entropy =      -82.14206852  energy(sigma->0) =      -82.14206852


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




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


    POTLOK:  cpu time    0.1102: real time    0.1106
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2527: real time    0.2533
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.3937: real time    0.3948

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.3408805E-03  (-0.6576145E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866195 magnetization 

 Broyden mixing:
  rms(total) = 0.45505E-03    rms(broyden)= 0.45505E-03
  rms(prec ) = 0.49190E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3860
  7.8917  4.9842  2.8287  2.5807  1.8633  1.5971  1.5971  1.1573  1.1573  1.0117
  1.0117  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.78901680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03183785
  PAW double counting   =      3516.74409353    -3525.28033917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.04195130
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14240940 eV

  energy without entropy =      -82.14240940  energy(sigma->0) =      -82.14240940


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




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


    POTLOK:  cpu time    0.1083: real time    0.1088
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2903: real time    0.2911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0234
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.4298: real time    0.4312

 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.6234544E-04  (-0.8686925E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866596 magnetization 

 Broyden mixing:
  rms(total) = 0.15120E-03    rms(broyden)= 0.15119E-03
  rms(prec ) = 0.18843E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3599
  8.1161  5.2463  2.8882  2.6128  2.0177  2.0177  1.4399  1.1761  1.1761  1.0471
  1.0471  0.9468  0.9468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.85233404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03172571
  PAW double counting   =      3516.61798566    -3525.15445255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.97836301
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14247174 eV

  energy without entropy =      -82.14247174  energy(sigma->0) =      -82.14247174


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




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


    POTLOK:  cpu time    0.1097: real time    0.1102
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2760: real time    0.2769
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0232: real time    0.0233
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.4169: real time    0.4184

 eigenvalue-minimisations  :   260
 total energy-change (2. order) :-0.3849687E-04  (-0.3325207E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866540 magnetization 

 Broyden mixing:
  rms(total) = 0.65756E-04    rms(broyden)= 0.65756E-04
  rms(prec ) = 0.97694E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3678
  8.0159  5.8922  3.0380  2.7341  2.5370  1.9148  1.5391  1.1805  1.1805  0.9496
  1.0295  1.0295  1.0542  1.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.86034290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03131412
  PAW double counting   =      3516.60934047    -3525.14580410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.96998431
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14251024 eV

  energy without entropy =      -82.14251024  energy(sigma->0) =      -82.14251024


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2651: real time    0.2658
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.4059: real time    0.4071

 eigenvalue-minimisations  :   244
 total energy-change (2. order) :-0.2222502E-04  (-0.1619019E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866520 magnetization 

 Broyden mixing:
  rms(total) = 0.48593E-04    rms(broyden)= 0.48593E-04
  rms(prec ) = 0.66006E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3908
  8.0666  6.3183  3.6438  2.8353  2.4618  1.8756  1.8756  1.2096  1.2096  1.2922
  1.1091  1.1091  0.9614  0.9471  0.9471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.88594749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03134816
  PAW double counting   =      3516.61333545    -3525.14986290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.94437217
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14253247 eV

  energy without entropy =      -82.14253247  energy(sigma->0) =      -82.14253247


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




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


    POTLOK:  cpu time    0.1096: real time    0.1102
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2419: real time    0.2425
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0233
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.3830: real time    0.3842

 eigenvalue-minimisations  :   220
 total energy-change (2. order) :-0.1181976E-04  (-0.5981347E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866508 magnetization 

 Broyden mixing:
  rms(total) = 0.28476E-04    rms(broyden)= 0.28476E-04
  rms(prec ) = 0.37368E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4484
  7.8703  7.2175  4.3097  2.8975  2.5188  2.3828  1.9033  1.5411  1.1939  1.1939
  1.1259  1.1259  1.0014  1.0014  0.9506  0.9409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.90475054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03131636
  PAW double counting   =      3516.59602348    -3525.13252321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.92557687
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14254428 eV

  energy without entropy =      -82.14254428  energy(sigma->0) =      -82.14254428


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2360: real time    0.2366
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0234
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.3776: real time    0.3788

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5044668E-05  (-0.1116848E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866468 magnetization 

 Broyden mixing:
  rms(total) = 0.27885E-04    rms(broyden)= 0.27884E-04
  rms(prec ) = 0.30869E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4934
  7.8087  7.8087  4.7625  2.7796  2.6642  2.6642  1.9912  1.9046  1.5213  1.1823
  1.1823  1.1289  1.1289  0.9651  0.9651  0.9925  0.9378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.91632584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03133624
  PAW double counting   =      3516.63355060    -3525.17002499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.91405183
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14254933 eV

  energy without entropy =      -82.14254933  energy(sigma->0) =      -82.14254933


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




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


    POTLOK:  cpu time    0.1099: real time    0.1104
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2177: real time    0.2183
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0234: real time    0.0234
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.3595: real time    0.3608

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2396641E-05  (-0.3144328E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866499 magnetization 

 Broyden mixing:
  rms(total) = 0.83641E-05    rms(broyden)= 0.83632E-05
  rms(prec ) = 0.96714E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4896
  8.0991  8.0991  5.2457  3.2803  2.7242  2.5779  2.0115  2.0115  1.5079  1.1865
  1.1865  1.1255  1.1255  0.9876  0.9702  0.9702  0.8942  0.8091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92410713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03135880
  PAW double counting   =      3516.61963221    -3525.15611455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90628753
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255173 eV

  energy without entropy =      -82.14255173  energy(sigma->0) =      -82.14255173


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




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


    POTLOK:  cpu time    0.1105: real time    0.1111
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2357: real time    0.2363
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0231: real time    0.0234
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    0.3777: real time    0.3792

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4909671E-06  (-0.5937912E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866490 magnetization 

 Broyden mixing:
  rms(total) = 0.74387E-05    rms(broyden)= 0.74385E-05
  rms(prec ) = 0.81266E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5079
  8.4404  8.4404  5.5353  3.6735  2.8000  2.4663  2.1573  1.9741  1.4579  1.2775
  1.2775  1.1664  1.1664  0.9630  0.9630  1.0661  0.9724  0.9724  0.8796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92531302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03135476
  PAW double counting   =      3516.61920922    -3525.15569360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90507606
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255222 eV

  energy without entropy =      -82.14255222  energy(sigma->0) =      -82.14255222


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




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


    POTLOK:  cpu time    0.1127: real time    0.1132
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.2007: real time    0.2012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0234
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    0.3453: real time    0.3464

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3026212E-06  (-0.2201959E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866491 magnetization 

 Broyden mixing:
  rms(total) = 0.29052E-05    rms(broyden)= 0.29052E-05
  rms(prec ) = 0.32037E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5356
  9.0934  8.3210  5.7789  3.9716  2.7431  2.7431  2.4511  1.9134  1.9134  1.4157
  1.1732  1.1732  1.1226  1.1226  1.1050  1.0012  1.0012  0.9585  0.9023  0.8078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92529518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03135208
  PAW double counting   =      3516.62234671    -3525.15882899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90509363
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255252 eV

  energy without entropy =      -82.14255252  energy(sigma->0) =      -82.14255252


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




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


    POTLOK:  cpu time    0.1108: real time    0.1114
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.2070: real time    0.2075
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0234
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.3502: real time    0.3513

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1364729E-06  (-0.1407496E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866487 magnetization 

 Broyden mixing:
  rms(total) = 0.24671E-05    rms(broyden)= 0.24671E-05
  rms(prec ) = 0.25443E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4860
  9.2214  8.2865  5.8280  4.0184  2.8983  2.6351  2.3511  2.1305  1.8705  1.3499
  1.2202  1.2202  1.1481  1.1481  1.1149  1.1149  1.0207  0.9500  0.9500  0.9228
  0.8062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92532232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03135230
  PAW double counting   =      3516.61740295    -3525.15388661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90506547
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255266 eV

  energy without entropy =      -82.14255266  energy(sigma->0) =      -82.14255266


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




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


    POTLOK:  cpu time    0.1111: real time    0.1116
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2510: real time    0.2516
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0235: real time    0.0235
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.3949: real time    0.3961

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1805893E-07  (-0.1277756E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866491 magnetization 

 Broyden mixing:
  rms(total) = 0.73967E-06    rms(broyden)= 0.73961E-06
  rms(prec ) = 0.79154E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4796
  9.2470  8.3638  5.8797  4.2563  2.8813  2.8813  2.5071  2.2104  1.8217  1.5655
  1.3092  1.3092  1.1852  1.1852  1.1476  1.1476  1.0948  0.9529  0.9529  0.9367
  0.9367  0.7782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92535570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03134953
  PAW double counting   =      3516.61783847    -3525.15432282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90502865
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255267 eV

  energy without entropy =      -82.14255267  energy(sigma->0) =      -82.14255267


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




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


    POTLOK:  cpu time    0.1118: real time    0.1124
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2007: real time    0.2012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0233: real time    0.0234
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.3453: real time    0.3465

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1356011E-07  (-0.6636913E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866491 magnetization 

 Broyden mixing:
  rms(total) = 0.54194E-06    rms(broyden)= 0.54192E-06
  rms(prec ) = 0.56258E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4550
  9.3212  8.3259  5.9233  4.3296  3.2423  2.6847  2.5196  2.2722  1.9538  1.8319
  1.3967  1.1595  1.1595  1.1861  1.1861  1.1286  1.1286  0.9943  0.9943  0.9294
  1.0134  1.0134  0.7697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92525069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03134832
  PAW double counting   =      3516.61831262    -3525.15479750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90513192
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255269 eV

  energy without entropy =      -82.14255269  energy(sigma->0) =      -82.14255269


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




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


    POTLOK:  cpu time    0.1128: real time    0.1134
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2226: real time    0.2232
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3369: real time    0.3380

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3711648E-08  ( 0.3199663E-12)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3866491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17281.92527847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.03134937
  PAW double counting   =      3516.61834491    -3525.15482988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.90510511
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14255269 eV

  energy without entropy =      -82.14255269  energy(sigma->0) =      -82.14255269


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




 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 -59.8289       2 -59.8295       3 -59.8293       4 -59.8298       5 -40.6517
       6 -40.6476       7 -40.6486       8 -40.6500       9 -72.6123      10 -72.6124
      11 -72.6124      12 -72.6125
 
 
 
 E-fermi :  -3.1107     XC(G=0):  -1.9730     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7660      2.00000
      2     -21.4338      2.00000
      3     -20.6802      2.00000
      4     -20.4744      2.00000
      5     -17.3172      2.00000
      6     -15.5638      2.00000
      7     -14.9304      2.00000
      8     -13.5318      2.00000
      9     -12.6835      2.00000
     10     -12.2773      2.00000
     11     -11.0809      2.00000
     12     -11.0687      2.00000
     13      -9.9606      2.00000
     14      -9.3523      2.00000
     15      -8.5284      2.00000
     16      -7.7468      2.00000
     17      -5.1485      2.00000
     18      -4.0975      2.00000
     19      -3.7700      2.00000
     20      -3.2084      2.00000
     21       0.4533      0.00000
     22       0.5271      0.00000
     23       1.3780      0.00000
     24       1.5899      0.00000
     25       1.9503      0.00000
     26       2.3714      0.00000
     27       2.4226      0.00000
     28       2.6588      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0817      2.00000
      2     -24.0807      2.00000
      3     -20.5265      2.00000
      4     -20.5250      2.00000
      5     -17.3374      2.00000
      6     -17.3344      2.00000
      7     -12.5277      2.00000
      8     -12.5250      2.00000
      9     -11.7240      2.00000
     10     -11.7225      2.00000
     11     -10.9162      2.00000
     12     -10.9151      2.00000
     13      -9.1577      2.00000
     14      -9.1561      2.00000
     15      -9.0522      2.00000
     16      -9.0508      2.00000
     17      -5.1476      2.00000
     18      -5.1429      2.00000
     19      -4.2510      2.00000
     20      -4.2481      2.00000
     21       2.1619      0.00000
     22       2.1623      0.00000
     23       2.6026      0.00000
     24       2.6043      0.00000
     25       3.1065      0.00000
     26       3.1068      0.00000
     27       3.7107      0.00000
     28       3.7108      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.4305      2.00000
      2     -24.4300      2.00000
      3     -19.5829      2.00000
      4     -19.5815      2.00000
      5     -17.0783      2.00000
      6     -17.0772      2.00000
      7     -14.0801      2.00000
      8     -14.0790      2.00000
      9     -11.8551      2.00000
     10     -11.8540      2.00000
     11     -10.9212      2.00000
     12     -10.9185      2.00000
     13      -9.5495      2.00000
     14      -9.5462      2.00000
     15      -8.1237      2.00000
     16      -8.1206      2.00000
     17      -4.9758      2.00000
     18      -4.9743      2.00000
     19      -4.1256      2.00000
     20      -4.1234      2.00000
     21       1.7380      0.00000
     22       1.7386      0.00000
     23       2.2504      0.00000
     24       2.2511      0.00000
     25       3.3745      0.00000
     26       3.3745      0.00000
     27       3.4506      0.00000
     28       3.4531      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8152      2.00000
      2     -22.8145      2.00000
      3     -22.8136      2.00000
      4     -22.8132      2.00000
      5     -14.8153      2.00000
      6     -14.8151      2.00000
      7     -14.8139      2.00000
      8     -14.8133      2.00000
      9     -10.3622      2.00000
     10     -10.3616      2.00000
     11     -10.3610      2.00000
     12     -10.3595      2.00000
     13      -9.2152      2.00000
     14      -9.2148      2.00000
     15      -9.2134      2.00000
     16      -9.2128      2.00000
     17      -5.3834      2.00000
     18      -5.3813      2.00000
     19      -5.3807      2.00000
     20      -5.3799      2.00000
     21       3.4225      0.00000
     22       3.4231      0.00000
     23       3.4235      0.00000
     24       3.4254      0.00000
     25       3.6788      0.00000
     26       3.6801      0.00000
     27       3.6813      0.00000
     28       3.6817      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
 10.303  13.703  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.703  18.225  -0.003   0.006  -0.003   0.010  -0.020   0.008
 -0.003  -0.003  -4.441  -0.003   0.001   8.698   0.006  -0.002
  0.005   0.006  -0.003  -4.435  -0.002   0.006   8.687   0.004
 -0.002  -0.003   0.001  -0.002  -4.442  -0.002   0.004   8.701
  0.008   0.010   8.698   0.006  -0.002 -19.180  -0.013   0.005
 -0.015  -0.020   0.006   8.687   0.004  -0.013 -19.157  -0.008
  0.006   0.008  -0.002   0.004   8.701   0.005  -0.008 -19.185
 total augmentation occupancy for first ion, spin component:           1
  7.220  -3.189  -0.098   0.074  -0.009  -0.026   0.030  -0.007
 -3.189   1.512   0.095  -0.117   0.034   0.018  -0.023   0.006
 -0.098   0.095   1.499  -0.068   0.008   0.135   0.003  -0.003
  0.074  -0.117  -0.068   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.008  -0.049   1.472  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0246: real time    0.0247
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.0263: real time    0.0264
    STRESS:  cpu time    0.1201: real time    0.1208
    FORCOR:  cpu time    0.1253: real time    0.1259
    FORHAR:  cpu time    0.0391: real time    0.0393
    MIXING:  cpu time    0.0089: real time    0.0089
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         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)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0376: real time    0.0398

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17149.17221 17060.65328-16927.90028     0.01172     0.00464     0.00321
  E(xc)    -159.03192  -159.40600  -160.60536     0.00029    -0.00008     0.00079
  Local  -34705.86315-34465.06642 34636.04078    -0.05353    -0.00813    -0.04825
  n-local   -72.36334   -75.64189   -84.10258    -0.00018    -0.00010     0.00254
  augment     2.66252     3.05539     4.42686    -0.00024     0.00002    -0.00044
  Kinetic   664.16793   675.40411   723.48905    -0.00710     0.00713    -0.05094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70290    -2.12298    -2.16185     0.00378     0.00482    -0.03796
  in kB      -2.17763    -6.57710    -6.69754     0.01170     0.01495    -0.11761
  external pressure =       -5.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.174E+01 -.246E+01 0.470E+01   0.102E-06 0.112E-05 0.706E-06
   -.715E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.174E+01 0.246E+01 -.470E+01   -.381E-06 0.293E-07 0.569E-06
   -.719E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.174E+01 -.246E+01 -.470E+01   -.118E-06 -.662E-06 0.750E-06
   -.720E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.174E+01 0.246E+01 0.471E+01   0.471E-06 -.536E-06 0.230E-06
   -.100E+02 -.209E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   -.104E-06 -.354E-07 0.327E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.151E+01 0.214E+01 -.488E+01   -.419E-07 0.505E-07 -.103E-06
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.151E+01 -.215E+01 -.488E+01   -.618E-07 -.784E-07 -.115E-06
   -.100E+02 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.150E+01 0.214E+01 0.489E+01   -.198E-07 -.216E-08 0.148E-06
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.765E+01 -.110E+02 0.176E+02   0.875E-06 0.869E-07 0.101E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.766E+01 0.110E+02 -.176E+02   -.515E-06 -.937E-07 -.456E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.766E+01 -.110E+02 -.175E+02   0.269E-06 -.301E-06 -.166E-07
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.766E+01 0.110E+02 0.176E+02   -.208E-06 0.572E-06 0.109E-05
 -----------------------------------------------------------------------------------------------
   -.177E+02 0.183E-01 -.274E-01   0.711E-14 -.142E-13 0.568E-13   0.177E+02 -.183E-01 0.273E-01   0.268E-06 0.155E-06 0.413E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.252710      0.132420     -0.300355
      0.30600      0.32863      0.72962         0.251017     -0.132926      0.306291
      2.30637      1.72224      0.72934         0.254295      0.137366      0.304322
      0.30556      2.48293     29.52288         0.251775     -0.133913     -0.297277
      2.61130      4.30467     28.53534        -0.139256     -0.152342      0.353718
      0.61257      4.21063      1.71905        -0.149052      0.150728     -0.366598
      2.61224      2.14992      1.71825        -0.147675     -0.151864     -0.360790
      0.60995      2.05639     28.53308        -0.137193      0.149392      0.364067
      0.83485      3.83389     29.60436        -0.105815      0.009097      0.227317
      2.83576      0.37109      0.64941        -0.114578     -0.008589     -0.231766
      0.83513      1.67963      0.64805        -0.109658      0.007754     -0.227117
      2.83535      2.52539     29.60394        -0.106571     -0.007124      0.228187
 -----------------------------------------------------------------------------------
    total drift:                                0.000179      0.000000     -0.000079


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -83.04359989 eV

  energy  without entropy=      -83.04359989  energy(sigma->0) =      -83.04359989
  enthalpy is  TOTEN    =       -83.04327711 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1178: real time    0.1183


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


     LOOP+:  cpu time   11.8230: real time   11.8828
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    62076. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3198. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       2999. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.907
                            User time (sec):       12.374
                          System time (sec):        0.533
                         Elapsed time (sec):       13.010
  
                   Maximum memory used (kb):      108616.
                   Average memory used (kb):           0.
  
                          Minor page faults:        39945
                          Major page faults:            0
                 Voluntary context switches:         1465
