 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2018 16:04:24) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:06:29
 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.577  0.899  0.984-   5 1.11  12 1.45   9 1.47  10 1.48
   2  0.077  0.077  0.024-   6 1.11  11 1.45  10 1.47   9 1.48
   3  0.577  0.399  0.024-   7 1.11  10 1.45  11 1.47  12 1.48
   4  0.077  0.577  0.984-   8 1.10   9 1.45  12 1.47  11 1.48
   5  0.652  0.996  0.951-   1 1.11
   6  0.152  0.980  0.057-   2 1.11
   7  0.652  0.496  0.057-   3 1.11
   8  0.152  0.480  0.951-   4 1.10
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.021-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.021-   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       =     3.9888740638
 B/A-ratio  =     1.0785586876
 C/A-ratio  =     7.5209193172
  
  Lattice vectors:
  
 A1 = (   3.9888740638,  -0.0000094626,   0.0000000000)
 A2 = (  -0.0000103022,   4.3022347754,   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     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 -0.000000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062674  0.000000  0.000000      2.000000
  0.125349  0.000000  0.000000      1.000000
  0.000000  0.058109  0.000000      2.000000
  0.062674  0.058109  0.000000      2.000000
  0.125349  0.058110  0.000000      2.000000
 -0.062674  0.058109  0.000000      2.000000
  0.000000  0.116219  0.000000      1.000000
  0.062675  0.116219  0.000000      2.000000
  0.125349  0.116219  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   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=  10907
   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  16.67, 15.46, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.34, 30.91, 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.   9.20  9.92 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 = -.1E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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  = 0.1000    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=  -0.364E-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 = 0.0010     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.               =      42.90       289.52
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.698564  1.320095  6.639532  0.487992
  Thomas-Fermi vector in A             =   1.782202
 
 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



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


 conjugate gradient relaxation of ions
 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 :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988874064 -0.000009463  0.000000000     0.250697311  0.000000600  0.000000000
    -0.000010302  4.302234775  0.000000000     0.000000551  0.232437338  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988874064  4.302234775 30.000000000     0.250697311  0.232437338  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.06267433  0.00000015  0.00000000       0.125
   0.12534866  0.00000030  0.00000000       0.062
   0.00000014  0.05810933  0.00000000       0.125
   0.06267447  0.05810948  0.00000000       0.125
   0.12534879  0.05810963  0.00000000       0.125
  -0.06267419  0.05810918  0.00000000       0.125
   0.00000028  0.11621867  0.00000000       0.062
   0.06267460  0.11621882  0.00000000       0.125
   0.12534893  0.11621897  0.00000000       0.062
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.062
  -0.00000000  0.25000000  0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.25000000  0.00000000       0.125
  -0.25000000  0.25000000  0.00000000       0.125
  -0.00000000  0.50000000  0.00000000       0.062
   0.25000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.57690546  0.89948176  0.98409206
   0.07690368  0.07665169  0.02433514
   0.57690714  0.39948194  0.02433597
   0.07690625  0.57665033  0.98409426
   0.65161139  0.99615030  0.95144472
   0.15159793  0.97995092  0.05698133
   0.65162730  0.49615383  0.05698270
   0.15162322  0.47995220  0.95144976
   0.20935779  0.88965253  0.98707610
   0.70935951  0.08648584  0.02135045
   0.20935937  0.38965216  0.02135447
   0.70935850  0.58648428  0.98707727
 
 position of ions in cartesian coordinates  (Angst):
   2.30119396  3.86977624 29.52276167
   0.30675832  0.32977285  0.73005412
   2.30120580  1.71865961  0.73007897
   0.30676339  2.48088436 29.52282765
   2.59918551  4.28566629 28.54334147
   0.60469494  4.21597750  1.70944001
   2.59925410  2.13456409  1.70948092
   0.60480100  2.06486561 28.54349288
   0.83509269  3.82749206 29.61228287
   2.82954485  0.37207568  0.64051347
   0.83510417  1.67637309  0.64063397
   2.82953567  2.52318635 29.61231801
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26435
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   26436
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   26358
 k-point  4 :  -0.0000 0.2500 0.0000  plane waves:   26488
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:   26452
 k-point  6 :   0.5000 0.2500 0.0000  plane waves:   26486
 k-point  7 :  -0.2500 0.2500 0.0000  plane waves:   26452
 k-point  8 :  -0.0000 0.5000 0.0000  plane waves:   26424
 k-point  9 :   0.2500 0.5000 0.0000  plane waves:   26464
 k-point 10 :   0.5000 0.5000 0.0000  plane waves:   26564

 maximum and minimum number of plane-waves per node :      3337     3270

 maximum number of plane-waves:     26564
 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    70379. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7020. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       7481. 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          754 (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    0.1297: real time    0.1310
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    0.6119: real time    0.6204
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7444: real time    0.7543

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.4592706E+03  (-0.1687045E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17229.24858920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82791197
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00114544
  eigenvalues    EBANDS =      -102.77343098
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       459.27063805 eV

  energy without entropy =      459.27178350  energy(sigma->0) =      459.27121078


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




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


     EDDAV:  cpu time    0.8475: real time    0.8521
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8477: real time    0.8523

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4547600E+03  (-0.4384094E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17229.24858920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82791197
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.53460653
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.51060795 eV

  energy without entropy =        4.51060795  energy(sigma->0) =        4.51060795


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




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


     EDDAV:  cpu time    0.6436: real time    0.6465
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6437: real time    0.6466

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.8777547E+02  (-0.8756964E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17229.24858920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82791197
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -645.31007215
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.26485767 eV

  energy without entropy =      -83.26485767  energy(sigma->0) =      -83.26485767


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




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


     EDDAV:  cpu time    0.7979: real time    0.8024
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7981: real time    0.8026

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.3155843E+01  (-0.3146890E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17229.24858920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82791197
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -648.46591497
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.42070049 eV

  energy without entropy =      -86.42070049  energy(sigma->0) =      -86.42070049


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




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


     EDDAV:  cpu time    0.8273: real time    0.8335
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0436: real time    0.0440
    MIXING:  cpu time    0.0059: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8771: real time    0.8841

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.5997146E-01  (-0.5988536E-01)
 number of electron      40.0000003 magnetization 
 augmentation part        1.5740766 magnetization 

 Broyden mixing:
  rms(total) = 0.14901E+01    rms(broyden)= 0.14901E+01
  rms(prec ) = 0.15282E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17229.24858920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.82791197
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -648.52588644
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.48067196 eV

  energy without entropy =      -86.48067196  energy(sigma->0) =      -86.48067196


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




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


    POTLOK:  cpu time    0.1100: real time    0.1104
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.7563: real time    0.7605
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0061: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    0.9156: real time    0.9205

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.3477613E+01  (-0.6267915E+00)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4452897 magnetization 

 Broyden mixing:
  rms(total) = 0.79017E+00    rms(broyden)= 0.79017E+00
  rms(prec ) = 0.80615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6694
  1.6694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17283.70300216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.52914835
  PAW double counting   =      1998.50042872    -2006.37918835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -592.49340842
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.00305941 eV

  energy without entropy =      -83.00305941  energy(sigma->0) =      -83.00305941


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




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


    POTLOK:  cpu time    0.1074: real time    0.1079
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.7266: real time    0.7314
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.8848: real time    0.8903

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.8450803E+00  (-0.1629527E+00)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4078657 magnetization 

 Broyden mixing:
  rms(total) = 0.30554E+00    rms(broyden)= 0.30554E+00
  rms(prec ) = 0.31045E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8220
  1.2386  2.4054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17327.78090404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.60804946
  PAW double counting   =      2948.24646748    -2956.70175400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -549.07280043
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.15797907 eV

  energy without entropy =      -82.15797907  energy(sigma->0) =      -82.15797907


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




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


    POTLOK:  cpu time    0.1121: real time    0.1126
    SETDIJ:  cpu time    0.0098: real time    0.0098
     EDDAV:  cpu time    0.7305: real time    0.7345
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.8998: real time    0.9045

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.7815499E-01  (-0.2423009E-01)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4102295 magnetization 

 Broyden mixing:
  rms(total) = 0.77352E-01    rms(broyden)= 0.77352E-01
  rms(prec ) = 0.81306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7515
  1.1804  2.3165  1.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17348.35388844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.34355220
  PAW double counting   =      3524.61463269    -3533.24677831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -528.98030468
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.07982409 eV

  energy without entropy =      -82.07982409  energy(sigma->0) =      -82.07982409


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




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


    POTLOK:  cpu time    0.1079: real time    0.1085
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.7218: real time    0.7267
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.8784: real time    0.8841

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1090326E-01  (-0.3386590E-02)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4081637 magnetization 

 Broyden mixing:
  rms(total) = 0.20713E-01    rms(broyden)= 0.20713E-01
  rms(prec ) = 0.26713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6631
  2.4717  1.1116  1.1116  1.9574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17354.09096770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.33050125
  PAW double counting   =      3565.85930925    -3574.45889085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -523.25183525
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06892083 eV

  energy without entropy =      -82.06892083  energy(sigma->0) =      -82.06892083


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




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


    POTLOK:  cpu time    0.1081: real time    0.1086
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.7571: real time    0.7612
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.9141: real time    0.9190

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.3948084E-02  (-0.2665773E-03)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4079459 magnetization 

 Broyden mixing:
  rms(total) = 0.11242E-01    rms(broyden)= 0.11241E-01
  rms(prec ) = 0.17402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6924
  2.3288  2.3288  1.0611  1.3717  1.3717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17359.12182107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.37205168
  PAW double counting   =      3591.49041745    -3600.08626815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -518.26231511
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06497274 eV

  energy without entropy =      -82.06497274  energy(sigma->0) =      -82.06497274


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




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


    POTLOK:  cpu time    0.1080: real time    0.1089
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6693: real time    0.6793
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.8265: real time    0.8375

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.2072165E-02  (-0.3528140E-03)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4082643 magnetization 

 Broyden mixing:
  rms(total) = 0.83675E-02    rms(broyden)= 0.83674E-02
  rms(prec ) = 0.11963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7703
  3.1743  2.5552  1.7412  1.0532  1.0491  1.0491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17366.19639408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.39902589
  PAW double counting   =      3578.16141937    -3586.75156850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.21834571
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06290058 eV

  energy without entropy =      -82.06290058  energy(sigma->0) =      -82.06290058


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




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


    POTLOK:  cpu time    0.1079: real time    0.1111
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.6687: real time    0.6704
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.8245: real time    0.8296

 eigenvalue-minimisations  :   676
 total energy-change (2. order) : 0.2375861E-03  (-0.1960024E-03)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4069092 magnetization 

 Broyden mixing:
  rms(total) = 0.44433E-02    rms(broyden)= 0.44432E-02
  rms(prec ) = 0.64859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9530
  3.9221  2.7076  1.9151  1.9151  0.9589  1.1262  1.1262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17372.42248648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44188892
  PAW double counting   =      3582.11358172    -3590.70294532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -505.03566429
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06266299 eV

  energy without entropy =      -82.06266299  energy(sigma->0) =      -82.06266299


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




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


    POTLOK:  cpu time    0.1094: real time    0.1100
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.6801: real time    0.6852
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.8408: real time    0.8467

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1481621E-02  (-0.5817370E-04)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066643 magnetization 

 Broyden mixing:
  rms(total) = 0.34324E-02    rms(broyden)= 0.34324E-02
  rms(prec ) = 0.41840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0390
  5.3693  2.4596  2.4596  1.7117  0.9420  1.1601  1.1050  1.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17376.37592784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44380623
  PAW double counting   =      3577.77545955    -3586.36153475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -501.08891026
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06414461 eV

  energy without entropy =      -82.06414461  energy(sigma->0) =      -82.06414461


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




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


    POTLOK:  cpu time    0.1145: real time    0.1151
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.7022: real time    0.7073
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    0.8678: real time    0.8735

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.6636629E-03  (-0.1725990E-04)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066963 magnetization 

 Broyden mixing:
  rms(total) = 0.15422E-02    rms(broyden)= 0.15422E-02
  rms(prec ) = 0.20680E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2170
  6.5585  2.9926  2.3501  2.2150  1.4526  1.1661  1.1661  0.9635  1.0882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17378.26108068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.45039086
  PAW double counting   =      3578.11727014    -3586.70489377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -499.20945728
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06480828 eV

  energy without entropy =      -82.06480828  energy(sigma->0) =      -82.06480828


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




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


    POTLOK:  cpu time    0.1084: real time    0.1089
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.6869: real time    0.6911
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0416: real time    0.0421
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    0.8469: real time    0.8521

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.8713226E-03  (-0.1096762E-04)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067609 magnetization 

 Broyden mixing:
  rms(total) = 0.84940E-03    rms(broyden)= 0.84939E-03
  rms(prec ) = 0.10581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2289
  7.2104  3.3674  2.5158  2.0293  1.7420  1.1440  1.1440  0.9533  1.0056  1.1767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.30889613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44684424
  PAW double counting   =      3577.90257296    -3586.49064933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.15851380
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06567960 eV

  energy without entropy =      -82.06567960  energy(sigma->0) =      -82.06567960


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




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


    POTLOK:  cpu time    0.1076: real time    0.1082
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6737: real time    0.6780
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8315: real time    0.8369

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.3690888E-03  (-0.2522263E-05)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067103 magnetization 

 Broyden mixing:
  rms(total) = 0.71817E-03    rms(broyden)= 0.71817E-03
  rms(prec ) = 0.82935E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3717
  7.7702  4.1890  2.5757  2.5757  2.0593  1.6046  1.1526  1.1526  0.9235  1.0427
  1.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.60609561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44806736
  PAW double counting   =      3578.30437533    -3586.89267958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.86267864
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06604869 eV

  energy without entropy =      -82.06604869  energy(sigma->0) =      -82.06604869


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




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


    POTLOK:  cpu time    0.1067: real time    0.1072
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.6420: real time    0.6440
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.7987: real time    0.8013

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3545436E-03  (-0.6791269E-05)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066445 magnetization 

 Broyden mixing:
  rms(total) = 0.46081E-03    rms(broyden)= 0.46081E-03
  rms(prec ) = 0.50027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3692
  7.8894  4.9588  2.7756  2.5479  1.8639  1.5386  1.5386  1.1632  1.1632  0.9474
  1.0216  1.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.73061878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44751900
  PAW double counting   =      3578.27909307    -3586.86657126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.73878773
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06640323 eV

  energy without entropy =      -82.06640323  energy(sigma->0) =      -82.06640323


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




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


    POTLOK:  cpu time    0.1056: real time    0.1079
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.7112: real time    0.7132
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.8664: real time    0.8709

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.5421891E-04  (-0.5895491E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066832 magnetization 

 Broyden mixing:
  rms(total) = 0.12793E-03    rms(broyden)= 0.12793E-03
  rms(prec ) = 0.17601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3964
  8.2294  5.2386  2.9307  2.6340  2.0970  2.0970  1.2043  1.2043  1.2570  1.2570
  1.0605  0.9608  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.80138209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44748533
  PAW double counting   =      3578.27786803    -3586.86556918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.66782199
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06645745 eV

  energy without entropy =      -82.06645745  energy(sigma->0) =      -82.06645745


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




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


    POTLOK:  cpu time    0.1084: real time    0.1090
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.6391: real time    0.6444
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.7974: real time    0.8034

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.5304801E-04  (-0.4961840E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066803 magnetization 

 Broyden mixing:
  rms(total) = 0.85420E-04    rms(broyden)= 0.85420E-04
  rms(prec ) = 0.11172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3702
  8.0209  5.8759  3.0126  2.5978  2.5978  1.8499  1.5949  1.2111  1.2111  0.9423
  1.0229  1.0229  1.1111  1.1111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.81950792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44696113
  PAW double counting   =      3578.21740890    -3586.80510990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.64922516
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06651050 eV

  energy without entropy =      -82.06651050  energy(sigma->0) =      -82.06651050


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




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


    POTLOK:  cpu time    0.1083: real time    0.1089
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.6961: real time    0.7090
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.8548: real time    0.8685

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1606283E-04  (-0.7329244E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066804 magnetization 

 Broyden mixing:
  rms(total) = 0.49733E-04    rms(broyden)= 0.49733E-04
  rms(prec ) = 0.69151E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3996
  8.1002  6.2346  3.5832  2.7937  2.4410  1.9288  1.9288  1.3534  1.3534  1.1576
  1.1576  1.0777  1.0079  0.9384  0.9384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.84880657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44710647
  PAW double counting   =      3578.22657238    -3586.81434898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.62001232
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06652656 eV

  energy without entropy =      -82.06652656  energy(sigma->0) =      -82.06652656


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




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


    POTLOK:  cpu time    0.1091: real time    0.1096
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5774: real time    0.5816
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    0.7368: real time    0.7417

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.1338240E-04  (-0.5945333E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066781 magnetization 

 Broyden mixing:
  rms(total) = 0.33257E-04    rms(broyden)= 0.33257E-04
  rms(prec ) = 0.41391E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4473
  8.1150  6.9427  4.3507  2.8634  2.4171  2.4171  1.9060  1.5428  1.2164  1.2164
  1.1313  1.1313  1.0160  1.0160  0.9545  0.9206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.87333279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44711669
  PAW double counting   =      3578.19815230    -3586.78590307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.59553553
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06653994 eV

  energy without entropy =      -82.06653994  energy(sigma->0) =      -82.06653994


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




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


    POTLOK:  cpu time    0.1091: real time    0.1098
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6161: real time    0.6181
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0428
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    0.7755: real time    0.7801

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.4391521E-05  (-0.8563786E-08)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066749 magnetization 

 Broyden mixing:
  rms(total) = 0.28338E-04    rms(broyden)= 0.28338E-04
  rms(prec ) = 0.31744E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4817
  7.7966  7.7966  4.7539  2.9923  2.5270  2.4642  1.8620  1.8620  1.4661  1.1852
  1.1852  1.2162  1.2162  0.9687  0.9687  0.9911  0.9370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.88285633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44710934
  PAW double counting   =      3578.22924634    -3586.81696541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58604074
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654434 eV

  energy without entropy =      -82.06654434  energy(sigma->0) =      -82.06654434


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




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


    POTLOK:  cpu time    0.1091: real time    0.1099
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5443: real time    0.5543
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    0.7071: real time    0.7180

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.2601585E-05  (-0.2713419E-08)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066778 magnetization 

 Broyden mixing:
  rms(total) = 0.85027E-05    rms(broyden)= 0.85024E-05
  rms(prec ) = 0.10107E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5120
  8.1265  8.1265  5.2786  3.4184  2.7116  2.5060  2.0235  2.0235  1.4888  1.2120
  1.2120  1.1525  1.1525  0.9991  0.9991  0.9468  0.9192  0.9192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89047611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44712111
  PAW double counting   =      3578.23289243    -3586.82062692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57841991
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654694 eV

  energy without entropy =      -82.06654694  energy(sigma->0) =      -82.06654694


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




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


    POTLOK:  cpu time    0.1105: real time    0.1110
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5562: real time    0.5601
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.7178: real time    0.7224

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.7740055E-06  (-0.8035072E-09)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066770 magnetization 

 Broyden mixing:
  rms(total) = 0.79183E-05    rms(broyden)= 0.79180E-05
  rms(prec ) = 0.84654E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5179
  8.4537  8.4537  5.5477  3.7606  2.7944  2.3881  2.3881  1.8867  1.5231  1.2581
  1.2581  1.1389  1.1389  0.9742  0.9742  1.0335  1.0335  0.9529  0.8814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89268097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44712691
  PAW double counting   =      3578.22887965    -3586.81661599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57621977
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654771 eV

  energy without entropy =      -82.06654771  energy(sigma->0) =      -82.06654771


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




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


    POTLOK:  cpu time    0.1106: real time    0.1112
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.5684: real time    0.5718
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.7293: real time    0.7334

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.2603938E-06  (-0.1599105E-09)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066771 magnetization 

 Broyden mixing:
  rms(total) = 0.52128E-05    rms(broyden)= 0.52128E-05
  rms(prec ) = 0.55063E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5225
  9.0822  8.2647  5.7388  3.9397  2.7407  2.5378  2.4850  1.8601  1.8601  1.3345
  1.3345  1.1621  1.1621  1.0314  1.0314  1.0688  1.0688  0.9591  0.8945  0.8945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89307027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44713039
  PAW double counting   =      3578.22884690    -3586.81658244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57583502
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654797 eV

  energy without entropy =      -82.06654797  energy(sigma->0) =      -82.06654797


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




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


    POTLOK:  cpu time    0.1101: real time    0.1107
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.5514: real time    0.5538
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    0.7125: real time    0.7155

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1249018E-06  (-0.9769108E-10)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066764 magnetization 

 Broyden mixing:
  rms(total) = 0.25370E-05    rms(broyden)= 0.25369E-05
  rms(prec ) = 0.26345E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4910
  9.2898  8.2420  5.7998  4.0253  2.8898  2.5503  2.1932  2.1932  1.8715  1.3655
  1.3655  1.1924  1.1924  1.1849  1.1849  1.0958  1.0282  0.9410  0.9507  0.9507
  0.8046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89304063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44713104
  PAW double counting   =      3578.22500945    -3586.81274306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57586736
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654810 eV

  energy without entropy =      -82.06654810  energy(sigma->0) =      -82.06654810


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




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


    POTLOK:  cpu time    0.1090: real time    0.1125
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.6162: real time    0.6180
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    0.7786: real time    0.7841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3151854E-07  (-0.2127321E-10)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066767 magnetization 

 Broyden mixing:
  rms(total) = 0.81668E-06    rms(broyden)= 0.81660E-06
  rms(prec ) = 0.87503E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4898
  9.3636  8.3012  5.8716  4.2927  2.8731  2.8731  2.5355  2.1234  1.8363  1.5012
  1.3544  1.3544  1.1986  1.1986  1.1979  1.1979  1.0731  0.9674  0.9674  0.9501
  0.9501  0.7927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89289326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44712607
  PAW double counting   =      3578.22593284    -3586.81366537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57601087
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654813 eV

  energy without entropy =      -82.06654813  energy(sigma->0) =      -82.06654813


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




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


    POTLOK:  cpu time    0.1112: real time    0.1117
    SETDIJ:  cpu time    0.0030: real time    0.0031
     EDDAV:  cpu time    0.5150: real time    0.5186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    0.6787: real time    0.6829

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1789795E-07  (-0.1330996E-10)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066767 magnetization 

 Broyden mixing:
  rms(total) = 0.57370E-06    rms(broyden)= 0.57369E-06
  rms(prec ) = 0.59976E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4538
  9.4061  8.2927  5.8902  4.3632  3.1668  2.7330  2.4678  2.0501  1.8645  1.5610
  1.4627  1.4627  1.3125  1.3125  1.1772  1.1772  1.1021  0.9740  0.9740  0.9960
  0.9960  0.9267  0.7684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89278797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44712382
  PAW double counting   =      3578.22619654    -3586.81392962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57611336
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654815 eV

  energy without entropy =      -82.06654815  energy(sigma->0) =      -82.06654815


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




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


    POTLOK:  cpu time    0.1121: real time    0.1127
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.5666: real time    0.5712
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6808: real time    0.6860

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.3600690E-08  (-0.1538658E-11)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066767 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83659969
  Ewald energy   TEWEN  =     15942.95313022
  -Hartree energ DENC   =    -17379.89278786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44712398
  PAW double counting   =      3578.22610268    -3586.81383590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57611351
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654815 eV

  energy without entropy =      -82.06654815  energy(sigma->0) =      -82.06654815


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




 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 -59.7242       2 -59.7242       3 -59.7241       4 -59.7242       5 -40.7208
       6 -40.7206       7 -40.7207       8 -40.7210       9 -72.5047      10 -72.5047
      11 -72.5047      12 -72.5047
 
 
 
 E-fermi :  -3.0237     XC(G=0):  -1.9577     alpha+bet : -1.6683


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7733      2.00000
      2     -21.4032      2.00000
      3     -20.6568      2.00000
      4     -20.4274      2.00000
      5     -17.3040      2.00000
      6     -15.5295      2.00000
      7     -14.9414      2.00000
      8     -13.5077      2.00000
      9     -12.6870      2.00000
     10     -12.2445      2.00000
     11     -11.0940      2.00000
     12     -11.0595      2.00000
     13      -9.9580      2.00000
     14      -9.3825      2.00000
     15      -8.4772      2.00000
     16      -7.6775      2.00000
     17      -5.0710      2.00000
     18      -3.9560      2.00000
     19      -3.6653      2.00000
     20      -3.1576      2.00000
     21       0.5042      0.00000
     22       0.5700      0.00000
     23       1.3742      0.00000
     24       1.5961      0.00000
     25       1.9629      0.00000
     26       2.3936      0.00000
     27       2.5430      0.00000
     28       2.7927      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3428      2.00000
      2     -22.0982      2.00000
      3     -21.0980      2.00000
      4     -20.4740      2.00000
      5     -16.6999      2.00000
      6     -16.1820      2.00000
      7     -15.2014      2.00000
      8     -12.9046      2.00000
      9     -12.3547      2.00000
     10     -10.8938      2.00000
     11     -10.7798      2.00000
     12     -10.3022      2.00000
     13      -9.9242      2.00000
     14      -9.8537      2.00000
     15      -9.1468      2.00000
     16      -8.1806      2.00000
     17      -4.8249      2.00000
     18      -4.4395      2.00000
     19      -4.2835      2.00000
     20      -3.5079      2.00000
     21       0.9126      0.00000
     22       1.0776      0.00000
     23       1.9602      0.00000
     24       2.1644      0.00000
     25       2.5227      0.00000
     26       2.9133      0.00000
     27       3.3039      0.00000
     28       3.4692      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0763      2.00000
      2     -24.0762      2.00000
      3     -20.4812      2.00000
      4     -20.4811      2.00000
      5     -17.3454      2.00000
      6     -17.3451      2.00000
      7     -12.4950      2.00000
      8     -12.4948      2.00000
      9     -11.7311      2.00000
     10     -11.7310      2.00000
     11     -10.8927      2.00000
     12     -10.8926      2.00000
     13      -9.1485      2.00000
     14      -9.1484      2.00000
     15      -9.0119      2.00000
     16      -9.0119      2.00000
     17      -5.0304      2.00000
     18      -5.0299      2.00000
     19      -4.1845      2.00000
     20      -4.1843      2.00000
     21       2.2530      0.00000
     22       2.2531      0.00000
     23       2.6726      0.00000
     24       2.6727      0.00000
     25       3.2526      0.00000
     26       3.2527      0.00000
     27       3.7233      0.00000
     28       3.7233      0.00000

 k-point     4 :      -0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.4299      2.00000
      2     -22.8942      2.00000
      3     -20.1610      2.00000
      4     -19.5375      2.00000
      5     -17.1733      2.00000
      6     -16.7281      2.00000
      7     -13.5493      2.00000
      8     -13.4507      2.00000
      9     -13.4375      2.00000
     10     -12.4298      2.00000
     11     -11.0286      2.00000
     12     -10.0436      2.00000
     13      -9.8889      2.00000
     14      -9.1225      2.00000
     15      -9.0477      2.00000
     16      -7.6202      2.00000
     17      -5.2575      2.00000
     18      -4.1003      2.00000
     19      -3.9595      2.00000
     20      -3.4573      2.00000
     21       0.8323      0.00000
     22       0.8771      0.00000
     23       1.8667      0.00000
     24       2.0826      0.00000
     25       2.3270      0.00000
     26       2.7542      0.00000
     27       2.8569      0.00000
     28       2.8642      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0026      2.00000
      2     -22.5087      2.00000
      3     -21.7946      2.00000
      4     -20.0697      2.00000
      5     -17.1055      2.00000
      6     -15.3556      2.00000
      7     -14.7464      2.00000
      8     -12.7839      2.00000
      9     -12.3403      2.00000
     10     -11.5756      2.00000
     11     -11.5014      2.00000
     12      -9.8476      2.00000
     13      -9.6709      2.00000
     14      -9.2165      2.00000
     15      -9.0347      2.00000
     16      -8.0942      2.00000
     17      -5.1910      2.00000
     18      -4.5363      2.00000
     19      -4.4926      2.00000
     20      -3.8754      2.00000
     21       1.2700      0.00000
     22       1.3305      0.00000
     23       2.4445      0.00000
     24       2.6550      0.00000
     25       2.8104      0.00000
     26       3.1936      0.00000
     27       3.2978      0.00000
     28       3.4568      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7471      2.00000
      2     -23.7470      2.00000
      3     -21.4266      2.00000
      4     -21.4265      2.00000
      5     -16.3672      2.00000
      6     -16.3671      2.00000
      7     -13.3025      2.00000
      8     -13.3024      2.00000
      9     -11.1524      2.00000
     10     -11.1523      2.00000
     11     -10.5874      2.00000
     12     -10.5873      2.00000
     13      -9.1765      2.00000
     14      -9.1765      2.00000
     15      -9.0288      2.00000
     16      -9.0287      2.00000
     17      -5.1358      2.00000
     18      -5.1355      2.00000
     19      -4.6683      2.00000
     20      -4.6682      2.00000
     21       2.5979      0.00000
     22       2.5979      0.00000
     23       2.7729      0.00000
     24       2.7730      0.00000
     25       3.5552      0.00000
     26       3.5553      0.00000
     27       4.1292      0.00000
     28       4.1292      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0026      2.00000
      2     -22.5087      2.00000
      3     -21.7946      2.00000
      4     -20.0698      2.00000
      5     -17.1055      2.00000
      6     -15.3556      2.00000
      7     -14.7463      2.00000
      8     -12.7838      2.00000
      9     -12.3402      2.00000
     10     -11.5756      2.00000
     11     -11.5015      2.00000
     12      -9.8477      2.00000
     13      -9.6709      2.00000
     14      -9.2165      2.00000
     15      -9.0347      2.00000
     16      -8.0942      2.00000
     17      -5.1909      2.00000
     18      -4.5364      2.00000
     19      -4.4925      2.00000
     20      -3.8754      2.00000
     21       1.2700      0.00000
     22       1.3305      0.00000
     23       2.4445      0.00000
     24       2.6550      0.00000
     25       2.8104      0.00000
     26       3.1935      0.00000
     27       3.2978      0.00000
     28       3.4565      0.00000

 k-point     8 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.4303      2.00000
      2     -24.4303      2.00000
      3     -19.5224      2.00000
      4     -19.5224      2.00000
      5     -17.0711      2.00000
      6     -17.0710      2.00000
      7     -14.0782      2.00000
      8     -14.0781      2.00000
      9     -11.8557      2.00000
     10     -11.8556      2.00000
     11     -10.8884      2.00000
     12     -10.8883      2.00000
     13      -9.5426      2.00000
     14      -9.5424      2.00000
     15      -8.0904      2.00000
     16      -8.0902      2.00000
     17      -4.8846      2.00000
     18      -4.8845      2.00000
     19      -4.0472      2.00000
     20      -4.0472      2.00000
     21       1.8256      0.00000
     22       1.8256      0.00000
     23       2.3026      0.00000
     24       2.3027      0.00000
     25       3.3817      0.00000
     26       3.3819      0.00000
     27       3.5338      0.00000
     28       3.5339      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0144      2.00000
      2     -24.0144      2.00000
      3     -20.9582      2.00000
      4     -20.9581      2.00000
      5     -16.1645      2.00000
      6     -16.1644      2.00000
      7     -13.1199      2.00000
      8     -13.1198      2.00000
      9     -12.6356      2.00000
     10     -12.6355      2.00000
     11     -10.4380      2.00000
     12     -10.4379      2.00000
     13      -9.3229      2.00000
     14      -9.3228      2.00000
     15      -8.2209      2.00000
     16      -8.2208      2.00000
     17      -5.2277      2.00000
     18      -5.2275      2.00000
     19      -4.4778      2.00000
     20      -4.4777      2.00000
     21       2.2997      0.00000
     22       2.2998      0.00000
     23       2.6132      0.00000
     24       2.6133      0.00000
     25       3.3052      0.00000
     26       3.3053      0.00000
     27       3.9687      0.00000
     28       3.9689      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8009      2.00000
      2     -22.8008      2.00000
      3     -22.8008      2.00000
      4     -22.8008      2.00000
      5     -14.7938      2.00000
      6     -14.7938      2.00000
      7     -14.7937      2.00000
      8     -14.7936      2.00000
      9     -10.3273      2.00000
     10     -10.3273      2.00000
     11     -10.3272      2.00000
     12     -10.3272      2.00000
     13      -9.2218      2.00000
     14      -9.2218      2.00000
     15      -9.2217      2.00000
     16      -9.2216      2.00000
     17      -5.2925      2.00000
     18      -5.2925      2.00000
     19      -5.2923      2.00000
     20      -5.2922      2.00000
     21       3.5462      0.00000
     22       3.5462      0.00000
     23       3.5463      0.00000
     24       3.5463      0.00000
     25       3.8156      0.00000
     26       3.8156      0.00000
     27       3.8157      0.00000
     28       3.8157      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
 10.297  13.696  -0.002   0.005  -0.002   0.008  -0.015   0.005
 13.696  18.215  -0.003   0.006  -0.002   0.010  -0.019   0.007
 -0.002  -0.003  -4.435  -0.003   0.001   8.685   0.006  -0.002
  0.005   0.006  -0.003  -4.429  -0.002   0.006   8.675   0.003
 -0.002  -0.002   0.001  -0.002  -4.436  -0.002   0.003   8.687
  0.008   0.010   8.685   0.006  -0.002 -19.152  -0.013   0.005
 -0.015  -0.019   0.006   8.675   0.003  -0.013 -19.131  -0.008
  0.005   0.007  -0.002   0.003   8.687   0.005  -0.008 -19.157
 total augmentation occupancy for first ion, spin component:           1
  7.363  -3.268  -0.091   0.067  -0.005  -0.025   0.030  -0.007
 -3.268   1.549   0.091  -0.115   0.032   0.017  -0.023   0.006
 -0.091   0.091   1.515  -0.070   0.009   0.137   0.003  -0.003
  0.067  -0.115  -0.070   1.599  -0.052   0.003   0.130   0.001
 -0.005   0.032   0.009  -0.052   1.485  -0.003   0.001   0.137
 -0.025   0.017   0.137   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.130   0.001   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.001   0.137  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0411: real time    0.0412
    FORLOC:  cpu time    0.0157: real time    0.0157
    FORNL :  cpu time    0.0543: real time    0.0546
    STRESS:  cpu time    0.2712: real time    0.2723
    FORCOR:  cpu time    0.1242: real time    0.1246
    FORHAR:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0087: real time    0.0087
    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)   -0.90630

 E6    (eV) :    -0.6563
 E8    (eV) :    -0.2500
 % E8        : 27.58
    FORVDW:  cpu time    0.0374: real time    0.0396

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.83660    13.83660    13.83660
  Ewald   17206.28681 17043.26824-18306.60316    -0.00441     0.00555    -0.00377
  Hartree 17247.36239 17157.69625-17025.16584    -0.00117     0.00145    -0.00060
  E(xc)    -159.45062  -159.84471  -161.03729    -0.00003     0.00002    -0.00001
  Local  -34902.90509-34659.42207 34834.15572     0.00480    -0.00613     0.00357
  n-local   -73.66463   -76.94431   -85.22231    -0.00006     0.00001     0.00000
  augment     2.67844     3.07253     4.40278     0.00005    -0.00001    -0.00006
  Kinetic   666.78199   679.27525   725.73433     0.00099    -0.00086     0.00074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.92301    -0.94074    -0.21526    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00289    -0.00298    -0.11443     0.00016     0.00002    -0.00014
  in kB       0.00900    -0.00926    -0.35610     0.00049     0.00008    -0.00043
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988874064 -0.000009463  0.000000000     0.250697311  0.000000600  0.000000000
    -0.000010302  4.302234775  0.000000000     0.000000551  0.232437338  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988874064  4.302234775 30.000000000     0.250697311  0.232437338  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.721E+01 -.340E+02 0.304E+03   0.898E+01 0.365E+02 -.309E+03   -.177E+01 -.248E+01 0.485E+01   -.182E-06 -.396E-06 -.161E-05
   -.721E+01 0.340E+02 -.304E+03   0.899E+01 -.365E+02 0.309E+03   -.177E+01 0.248E+01 -.484E+01   0.337E-07 -.162E-06 0.926E-06
   -.721E+01 -.340E+02 -.304E+03   0.898E+01 0.365E+02 0.309E+03   -.177E+01 -.248E+01 -.484E+01   -.782E-07 0.172E-06 0.877E-06
   -.721E+01 0.340E+02 0.304E+03   0.898E+01 -.365E+02 -.309E+03   -.177E+01 0.248E+01 0.484E+01   -.138E-06 0.339E-06 -.168E-05
   -.101E+02 -.212E+02 0.181E+03   0.117E+02 0.234E+02 -.186E+03   -.154E+01 -.220E+01 0.510E+01   0.113E-06 0.182E-06 -.996E-06
   -.101E+02 0.212E+02 -.181E+03   0.117E+02 -.234E+02 0.186E+03   -.154E+01 0.220E+01 -.510E+01   0.146E-06 -.270E-06 0.958E-06
   -.101E+02 -.212E+02 -.181E+03   0.117E+02 0.234E+02 0.186E+03   -.154E+01 -.220E+01 -.510E+01   0.129E-06 0.257E-06 0.918E-06
   -.101E+02 0.212E+02 0.181E+03   0.117E+02 -.234E+02 -.186E+03   -.154E+01 0.220E+01 0.510E+01   0.122E-06 -.186E-06 -.100E-05
   0.129E+02 -.389E+02 0.328E+03   -.206E+02 0.498E+02 -.345E+03   0.770E+01 -.109E+02 0.171E+02   -.205E-06 0.589E-07 -.283E-05
   0.129E+02 0.389E+02 -.328E+03   -.206E+02 -.498E+02 0.345E+03   0.770E+01 0.109E+02 -.171E+02   -.400E-06 -.495E-06 0.176E-05
   0.129E+02 -.389E+02 -.328E+03   -.206E+02 0.498E+02 0.345E+03   0.770E+01 -.109E+02 -.171E+02   -.278E-07 0.504E-06 0.165E-05
   0.129E+02 0.389E+02 0.328E+03   -.206E+02 -.498E+02 -.345E+03   0.770E+01 0.109E+02 0.171E+02   -.373E-06 -.781E-07 -.281E-05
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.209E-03 0.335E-03   0.213E-13 0.000E+00 0.000E+00   0.175E+02 0.107E-03 -.145E-03   -.860E-06 -.747E-07 -.384E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30119      3.86978     29.52276        -0.000071     -0.000316      0.000967
      0.30676      0.32977      0.73005         0.000187     -0.000031     -0.000062
      2.30121      1.71866      0.73008         0.000086     -0.000439     -0.000487
      0.30676      2.48088     29.52283        -0.000090      0.000553      0.001074
      2.59919      4.28567     28.54334         0.000073      0.000276      0.000024
      0.60469      4.21598      1.70944         0.000159      0.000205     -0.000231
      2.59925      2.13456      1.70948        -0.000075      0.000153     -0.000178
      0.60480      2.06487     28.54349        -0.000017     -0.000034     -0.000528
      0.83509      3.82749     29.61228         0.000109     -0.001791      0.000633
      2.82954      0.37208      0.64051        -0.000203      0.001392     -0.000631
      0.83510      1.67637      0.64063        -0.000225     -0.001302     -0.001210
      2.82954      2.52319     29.61232         0.000067      0.001336      0.000628
 -----------------------------------------------------------------------------------
    total drift:                                0.000422     -0.000102      0.000186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.97285303 eV

  energy  without entropy=      -82.97285303  energy(sigma->0) =      -82.97285303
  enthalpy is  TOTEN    =       -82.97253170 eV   P V=        0.00032133



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


    POTLOK:  cpu time    0.1174: real time    0.1177


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




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


    WAVPRE:  cpu time    0.0494: real time    0.0749
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0230: real time    0.0231
    ORTHCH:  cpu time    0.0299: real time    0.0300
     LOOP+:  cpu time   24.1015: real time   24.2993


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


    POTLOK:  cpu time    0.1150: real time    0.1182
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.6238: real time    0.6256
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.7864: real time    0.7915

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.1199423E-05  (-0.5677348E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066856 magnetization 

 Broyden mixing:
  rms(total) = 0.54341E-04    rms(broyden)= 0.54325E-04
  rms(prec ) = 0.55178E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83660777
  Ewald energy   TEWEN  =     15942.98374035
  -Hartree energ DENC   =    -17379.92146237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44727563
  PAW double counting   =      3578.22621367    -3586.81394711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57820743
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654695 eV

  energy without entropy =      -82.06654695  energy(sigma->0) =      -82.06654695


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




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


    POTLOK:  cpu time    0.1144: real time    0.1149
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6944: real time    0.6997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.8579: real time    0.8639

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.9920313E-08  (-0.1319960E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066890 magnetization 

 Broyden mixing:
  rms(total) = 0.36463E-04    rms(broyden)= 0.36461E-04
  rms(prec ) = 0.37204E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9752
  0.9752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83660777
  Ewald energy   TEWEN  =     15942.98374035
  -Hartree energ DENC   =    -17379.92180256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44729210
  PAW double counting   =      3578.22784214    -3586.81558332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57787599
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654696 eV

  energy without entropy =      -82.06654696  energy(sigma->0) =      -82.06654696


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




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


    POTLOK:  cpu time    0.1145: real time    0.1152
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.5629: real time    0.5667
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6797: real time    0.6843

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.3132755E-08  (-0.4775185E-09)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4066890 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83660777
  Ewald energy   TEWEN  =     15942.98374035
  -Hartree energ DENC   =    -17379.92196604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44729847
  PAW double counting   =      3578.23980746    -3586.82755784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.57770968
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654695 eV

  energy without entropy =      -82.06654695  energy(sigma->0) =      -82.06654695


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




 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 -59.7242       2 -59.7242       3 -59.7242       4 -59.7242       5 -40.7207
       6 -40.7206       7 -40.7206       8 -40.7208       9 -72.5048      10 -72.5047
      11 -72.5047      12 -72.5047
 
 
 
 E-fermi :  -3.0242     XC(G=0):  -1.9583     alpha+bet : -1.6683


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7734      2.00000
      2     -21.4033      2.00000
      3     -20.6567      2.00000
      4     -20.4276      2.00000
      5     -17.3040      2.00000
      6     -15.5298      2.00000
      7     -14.9415      2.00000
      8     -13.5077      2.00000
      9     -12.6870      2.00000
     10     -12.2446      2.00000
     11     -11.0939      2.00000
     12     -11.0595      2.00000
     13      -9.9581      2.00000
     14      -9.3825      2.00000
     15      -8.4774      2.00000
     16      -7.6775      2.00000
     17      -5.0709      2.00000
     18      -3.9560      2.00000
     19      -3.6654      2.00000
     20      -3.1575      2.00000
     21       0.5042      0.00000
     22       0.5701      0.00000
     23       1.3734      0.00000
     24       1.5940      0.00000
     25       1.9617      0.00000
     26       2.3961      0.00000
     27       2.5432      0.00000
     28       2.7927      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3429      2.00000
      2     -22.0983      2.00000
      3     -21.0981      2.00000
      4     -20.4739      2.00000
      5     -16.7001      2.00000
      6     -16.1820      2.00000
      7     -15.2014      2.00000
      8     -12.9046      2.00000
      9     -12.3547      2.00000
     10     -10.8939      2.00000
     11     -10.7798      2.00000
     12     -10.3022      2.00000
     13      -9.9242      2.00000
     14      -9.8537      2.00000
     15      -9.1469      2.00000
     16      -8.1806      2.00000
     17      -4.8249      2.00000
     18      -4.4395      2.00000
     19      -4.2835      2.00000
     20      -3.5079      2.00000
     21       0.9127      0.00000
     22       1.0776      0.00000
     23       1.9594      0.00000
     24       2.1623      0.00000
     25       2.5218      0.00000
     26       2.9153      0.00000
     27       3.3044      0.00000
     28       3.4655      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0764      2.00000
      2     -24.0763      2.00000
      3     -20.4813      2.00000
      4     -20.4812      2.00000
      5     -17.3455      2.00000
      6     -17.3452      2.00000
      7     -12.4949      2.00000
      8     -12.4947      2.00000
      9     -11.7312      2.00000
     10     -11.7311      2.00000
     11     -10.8928      2.00000
     12     -10.8927      2.00000
     13      -9.1485      2.00000
     14      -9.1484      2.00000
     15      -9.0120      2.00000
     16      -9.0119      2.00000
     17      -5.0304      2.00000
     18      -5.0299      2.00000
     19      -4.1844      2.00000
     20      -4.1842      2.00000
     21       2.2531      0.00000
     22       2.2531      0.00000
     23       2.6726      0.00000
     24       2.6727      0.00000
     25       3.2526      0.00000
     26       3.2527      0.00000
     27       3.7224      0.00000
     28       3.7225      0.00000

 k-point     4 :      -0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.4300      2.00000
      2     -22.8943      2.00000
      3     -20.1612      2.00000
      4     -19.5375      2.00000
      5     -17.1733      2.00000
      6     -16.7282      2.00000
      7     -13.5494      2.00000
      8     -13.4507      2.00000
      9     -13.4376      2.00000
     10     -12.4298      2.00000
     11     -11.0286      2.00000
     12     -10.0435      2.00000
     13      -9.8889      2.00000
     14      -9.1226      2.00000
     15      -9.0477      2.00000
     16      -7.6201      2.00000
     17      -5.2575      2.00000
     18      -4.1003      2.00000
     19      -3.9595      2.00000
     20      -3.4572      2.00000
     21       0.8323      0.00000
     22       0.8771      0.00000
     23       1.8658      0.00000
     24       2.0806      0.00000
     25       2.3268      0.00000
     26       2.7543      0.00000
     27       2.8552      0.00000
     28       2.8663      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0027      2.00000
      2     -22.5088      2.00000
      3     -21.7948      2.00000
      4     -20.0698      2.00000
      5     -17.1056      2.00000
      6     -15.3556      2.00000
      7     -14.7465      2.00000
      8     -12.7839      2.00000
      9     -12.3403      2.00000
     10     -11.5756      2.00000
     11     -11.5015      2.00000
     12      -9.8476      2.00000
     13      -9.6709      2.00000
     14      -9.2166      2.00000
     15      -9.0347      2.00000
     16      -8.0943      2.00000
     17      -5.1910      2.00000
     18      -4.5364      2.00000
     19      -4.4926      2.00000
     20      -3.8753      2.00000
     21       1.2700      0.00000
     22       1.3305      0.00000
     23       2.4436      0.00000
     24       2.6530      0.00000
     25       2.8106      0.00000
     26       3.1936      0.00000
     27       3.2964      0.00000
     28       3.4503      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7472      2.00000
      2     -23.7471      2.00000
      3     -21.4266      2.00000
      4     -21.4266      2.00000
      5     -16.3672      2.00000
      6     -16.3671      2.00000
      7     -13.3025      2.00000
      8     -13.3024      2.00000
      9     -11.1524      2.00000
     10     -11.1523      2.00000
     11     -10.5875      2.00000
     12     -10.5874      2.00000
     13      -9.1766      2.00000
     14      -9.1765      2.00000
     15      -9.0288      2.00000
     16      -9.0287      2.00000
     17      -5.1358      2.00000
     18      -5.1355      2.00000
     19      -4.6682      2.00000
     20      -4.6681      2.00000
     21       2.5979      0.00000
     22       2.5979      0.00000
     23       2.7729      0.00000
     24       2.7730      0.00000
     25       3.5551      0.00000
     26       3.5552      0.00000
     27       4.1285      0.00000
     28       4.1285      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0027      2.00000
      2     -22.5088      2.00000
      3     -21.7947      2.00000
      4     -20.0698      2.00000
      5     -17.1056      2.00000
      6     -15.3556      2.00000
      7     -14.7464      2.00000
      8     -12.7839      2.00000
      9     -12.3403      2.00000
     10     -11.5757      2.00000
     11     -11.5016      2.00000
     12      -9.8477      2.00000
     13      -9.6709      2.00000
     14      -9.2166      2.00000
     15      -9.0347      2.00000
     16      -8.0942      2.00000
     17      -5.1909      2.00000
     18      -4.5364      2.00000
     19      -4.4925      2.00000
     20      -3.8754      2.00000
     21       1.2700      0.00000
     22       1.3305      0.00000
     23       2.4436      0.00000
     24       2.6530      0.00000
     25       2.8107      0.00000
     26       3.1936      0.00000
     27       3.2964      0.00000
     28       3.4495      0.00000

 k-point     8 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.4304      2.00000
      2     -24.4304      2.00000
      3     -19.5225      2.00000
      4     -19.5225      2.00000
      5     -17.0711      2.00000
      6     -17.0710      2.00000
      7     -14.0783      2.00000
      8     -14.0782      2.00000
      9     -11.8557      2.00000
     10     -11.8557      2.00000
     11     -10.8884      2.00000
     12     -10.8884      2.00000
     13      -9.5425      2.00000
     14      -9.5424      2.00000
     15      -8.0904      2.00000
     16      -8.0902      2.00000
     17      -4.8846      2.00000
     18      -4.8845      2.00000
     19      -4.0472      2.00000
     20      -4.0471      2.00000
     21       1.8256      0.00000
     22       1.8257      0.00000
     23       2.3026      0.00000
     24       2.3027      0.00000
     25       3.3809      0.00000
     26       3.3810      0.00000
     27       3.5318      0.00000
     28       3.5319      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0145      2.00000
      2     -24.0145      2.00000
      3     -20.9583      2.00000
      4     -20.9582      2.00000
      5     -16.1645      2.00000
      6     -16.1644      2.00000
      7     -13.1199      2.00000
      8     -13.1198      2.00000
      9     -12.6357      2.00000
     10     -12.6357      2.00000
     11     -10.4380      2.00000
     12     -10.4379      2.00000
     13      -9.3228      2.00000
     14      -9.3227      2.00000
     15      -8.2209      2.00000
     16      -8.2208      2.00000
     17      -5.2277      2.00000
     18      -5.2275      2.00000
     19      -4.4778      2.00000
     20      -4.4777      2.00000
     21       2.2997      0.00000
     22       2.2998      0.00000
     23       2.6132      0.00000
     24       2.6133      0.00000
     25       3.3052      0.00000
     26       3.3052      0.00000
     27       3.9678      0.00000
     28       3.9680      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8010      2.00000
      2     -22.8009      2.00000
      3     -22.8009      2.00000
      4     -22.8008      2.00000
      5     -14.7938      2.00000
      6     -14.7938      2.00000
      7     -14.7937      2.00000
      8     -14.7937      2.00000
      9     -10.3274      2.00000
     10     -10.3274      2.00000
     11     -10.3273      2.00000
     12     -10.3273      2.00000
     13      -9.2218      2.00000
     14      -9.2218      2.00000
     15      -9.2217      2.00000
     16      -9.2217      2.00000
     17      -5.2925      2.00000
     18      -5.2924      2.00000
     19      -5.2923      2.00000
     20      -5.2922      2.00000
     21       3.5462      0.00000
     22       3.5462      0.00000
     23       3.5463      0.00000
     24       3.5463      0.00000
     25       3.8156      0.00000
     26       3.8156      0.00000
     27       3.8157      0.00000
     28       3.8157      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
 10.297  13.696  -0.002   0.005  -0.002   0.008  -0.015   0.005
 13.696  18.215  -0.003   0.006  -0.002   0.010  -0.019   0.007
 -0.002  -0.003  -4.435  -0.003   0.001   8.685   0.006  -0.002
  0.005   0.006  -0.003  -4.429  -0.002   0.006   8.675   0.003
 -0.002  -0.002   0.001  -0.002  -4.436  -0.002   0.003   8.687
  0.008   0.010   8.685   0.006  -0.002 -19.152  -0.013   0.005
 -0.015  -0.019   0.006   8.675   0.003  -0.013 -19.131  -0.008
  0.005   0.007  -0.002   0.003   8.687   0.005  -0.008 -19.157
 total augmentation occupancy for first ion, spin component:           1
  7.363  -3.268  -0.091   0.067  -0.005  -0.025   0.030  -0.007
 -3.268   1.549   0.091  -0.115   0.032   0.017  -0.023   0.006
 -0.091   0.091   1.515  -0.070   0.009   0.137   0.003  -0.003
  0.067  -0.115  -0.070   1.599  -0.052   0.003   0.130   0.001
 -0.005   0.032   0.009  -0.052   1.485  -0.003   0.001   0.137
 -0.025   0.017   0.137   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.130   0.001   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.001   0.137  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0409: real time    0.0410
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.0541: real time    0.0542
    STRESS:  cpu time    0.2708: real time    0.2715
    FORCOR:  cpu time    0.1244: real time    0.1247
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0056: real time    0.0056
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.90631

 E6    (eV) :    -0.6563
 E8    (eV) :    -0.2500
 % E8        : 27.58
    FORVDW:  cpu time    0.0316: real time    0.0321

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.83661    13.83661    13.83661
  Ewald   17206.31407 17043.31469-18306.64626    -0.00430     0.00364    -0.00170
  Hartree 17247.38976 17157.72722-17025.19556    -0.00114     0.00088    -0.00024
  E(xc)    -159.45079  -159.84484  -161.03749    -0.00003     0.00001    -0.00001
  Local  -34902.95976-34659.49699 34834.22657     0.00468    -0.00392     0.00158
  n-local   -73.66490   -76.94502   -85.22295    -0.00006     0.00001     0.00001
  augment     2.67844     3.07251     4.40283     0.00005    -0.00001    -0.00007
  Kinetic   666.78203   679.27588   725.73731     0.00094    -0.00069     0.00046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.92302    -0.94075    -0.21525    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00244    -0.00070    -0.11419     0.00014    -0.00007     0.00003
  in kB       0.00759    -0.00218    -0.35538     0.00044    -0.00022     0.00009
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988882310 -0.000008954  0.000000000     0.250696792  0.000000568  0.000000000
    -0.000009754  4.302223368  0.000000000     0.000000522  0.232437955  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988882310  4.302223368 30.000000000     0.250696792  0.232437955  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.340E+02 0.304E+03   0.898E+01 0.365E+02 -.309E+03   -.177E+01 -.248E+01 0.484E+01   -.487E-04 0.669E-04 0.261E-04
   -.721E+01 0.340E+02 -.304E+03   0.898E+01 -.365E+02 0.309E+03   -.177E+01 0.248E+01 -.484E+01   -.674E-04 -.604E-04 0.792E-04
   -.720E+01 -.340E+02 -.304E+03   0.898E+01 0.365E+02 0.309E+03   -.177E+01 -.248E+01 -.484E+01   -.695E-04 0.789E-04 0.104E-03
   -.721E+01 0.340E+02 0.304E+03   0.898E+01 -.365E+02 -.309E+03   -.177E+01 0.248E+01 0.484E+01   -.529E-04 -.726E-04 0.210E-04
   -.101E+02 -.212E+02 0.181E+03   0.117E+02 0.234E+02 -.186E+03   -.154E+01 -.220E+01 0.510E+01   -.574E-06 -.584E-05 0.217E-04
   -.101E+02 0.212E+02 -.181E+03   0.117E+02 -.234E+02 0.186E+03   -.154E+01 0.220E+01 -.510E+01   0.643E-06 -.289E-05 0.141E-04
   -.101E+02 -.212E+02 -.181E+03   0.117E+02 0.234E+02 0.186E+03   -.154E+01 -.220E+01 -.510E+01   0.162E-05 0.287E-06 0.101E-04
   -.101E+02 0.212E+02 0.181E+03   0.117E+02 -.234E+02 -.186E+03   -.154E+01 0.220E+01 0.510E+01   0.734E-06 0.319E-05 0.269E-04
   0.129E+02 -.389E+02 0.328E+03   -.206E+02 0.498E+02 -.345E+03   0.770E+01 -.109E+02 0.171E+02   0.654E-04 0.270E-03 0.102E-04
   0.129E+02 0.389E+02 -.328E+03   -.206E+02 -.498E+02 0.345E+03   0.770E+01 0.109E+02 -.171E+02   0.110E-03 -.236E-03 0.198E-03
   0.129E+02 -.389E+02 -.328E+03   -.206E+02 0.498E+02 0.345E+03   0.770E+01 -.109E+02 -.171E+02   0.957E-04 0.194E-03 0.266E-03
   0.129E+02 0.389E+02 0.328E+03   -.206E+02 -.498E+02 -.345E+03   0.770E+01 0.109E+02 0.171E+02   0.467E-04 -.199E-03 0.161E-04
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.267E-03 -.562E-03   0.284E-13 0.711E-14 0.568E-13   0.175E+02 0.135E-03 -.644E-04   0.820E-04 0.365E-04 0.794E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30120      3.86976     29.52277        -0.000077      0.000006      0.000462
      0.30676      0.32977      0.73005        -0.000047     -0.000139     -0.000169
      2.30121      1.71865      0.73007        -0.000095     -0.000046     -0.000306
      0.30676      2.48088     29.52284        -0.000079     -0.000029      0.000333
      2.59919      4.28566     28.54334        -0.000048      0.000198      0.000235
      0.60470      4.21597      1.70944         0.000123      0.000156     -0.000141
      2.59926      2.13456      1.70948        -0.000157      0.000123     -0.000235
      0.60480      2.06486     28.54349        -0.000171      0.000091     -0.000197
      0.83510      3.82746     29.61229         0.000203     -0.001156      0.000790
      2.82955      0.37209      0.64051         0.000073      0.000897     -0.000508
      0.83510      1.67636      0.64062         0.000084     -0.001026     -0.000934
      2.82954      2.52319     29.61232         0.000192      0.000926      0.000672
 -----------------------------------------------------------------------------------
    total drift:                                0.000441     -0.000095      0.000168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.97285316 eV

  energy  without entropy=      -82.97285316  energy(sigma->0) =      -82.97285316
  enthalpy is  TOTEN    =       -82.97253183 eV   P V=        0.00032133

 d Force = 0.1180071E-06[ 0.921E-07, 0.144E-06]  d Energy = 0.1281145E-06-0.101E-07
 d Force =-0.2099050E-01[-0.210E-01,-0.210E-01]  d Ewald  =-0.3061014E-01 0.962E-02


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


    POTLOK:  cpu time    0.1182: real time    0.1188


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


 Steepest descent step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.158E-06      g.g   = 0.158E-06  gl.gl    = 0.000E+00
 g(Force)  = 0.144E-06   g(Stress)= 0.141E-07 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.68864  (harmonic =   2.68864) maximal distance =0.00003610
 next E    =   -82.972532   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.0493: real time    0.0519
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0229: real time    0.0229
    ORTHCH:  cpu time    0.0285: real time    0.0285
     LOOP+:  cpu time    3.1374: real time    3.1588


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


    POTLOK:  cpu time    0.1168: real time    0.1175
    SETDIJ:  cpu time    0.0024: real time    0.0025
     EDDAV:  cpu time    0.6250: real time    0.6269
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.7909: real time    0.7936

 eigenvalue-minimisations  :   608
 total energy-change (2. order) : 0.2187519E-05  (-0.1600248E-05)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067030 magnetization 

 Broyden mixing:
  rms(total) = 0.92286E-04    rms(broyden)= 0.92259E-04
  rms(prec ) = 0.93720E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83662142
  Ewald energy   TEWEN  =     15943.03543054
  -Hartree energ DENC   =    -17379.97031400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44755537
  PAW double counting   =      3578.25782796    -3586.84558754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58131109
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654477 eV

  energy without entropy =      -82.06654477  energy(sigma->0) =      -82.06654477


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




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


    POTLOK:  cpu time    0.1141: real time    0.1148
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.6711: real time    0.8244
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.8341: real time    0.9883

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.2373963E-07  (-0.3554397E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067085 magnetization 

 Broyden mixing:
  rms(total) = 0.62596E-04    rms(broyden)= 0.62594E-04
  rms(prec ) = 0.63816E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0067
  1.0067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83662142
  Ewald energy   TEWEN  =     15943.03543054
  -Hartree energ DENC   =    -17379.97075737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44758076
  PAW double counting   =      3578.26362808    -3586.85140148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58087930
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654479 eV

  energy without entropy =      -82.06654479  energy(sigma->0) =      -82.06654479


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




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


    POTLOK:  cpu time    0.1136: real time    0.1153
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.5982: real time    0.6017
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7135: real time    0.7187

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.7413746E-08  (-0.1311167E-08)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067085 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83662142
  Ewald energy   TEWEN  =     15943.03543054
  -Hartree energ DENC   =    -17379.97095795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44759083
  PAW double counting   =      3578.28651715    -3586.87430682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58067251
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654479 eV

  energy without entropy =      -82.06654479  energy(sigma->0) =      -82.06654479


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




 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 -59.7242       2 -59.7243       3 -59.7242       4 -59.7242       5 -40.7204
       6 -40.7207       7 -40.7206       8 -40.7204       9 -72.5048      10 -72.5048
      11 -72.5048      12 -72.5047
 
 
 
 E-fermi :  -3.0929     XC(G=0):  -1.9586     alpha+bet : -1.6683


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7736      2.00000
      2     -21.4035      2.00000
      3     -20.6567      2.00000
      4     -20.4278      2.00000
      5     -17.3041      2.00000
      6     -15.5302      2.00000
      7     -14.9415      2.00000
      8     -13.5078      2.00000
      9     -12.6871      2.00000
     10     -12.2448      2.00000
     11     -11.0938      2.00000
     12     -11.0594      2.00000
     13      -9.9581      2.00000
     14      -9.3825      2.00000
     15      -8.4776      2.00000
     16      -7.6774      2.00000
     17      -5.0709      2.00000
     18      -3.9559      2.00000
     19      -3.6655      2.00000
     20      -3.1575      2.00000
     21       0.5043      0.00000
     22       0.5701      0.00000
     23       1.3728      0.00000
     24       1.5932      0.00000
     25       1.9617      0.00000
     26       2.3967      0.00000
     27       2.5435      0.00000
     28       2.7928      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3431      2.00000
      2     -22.0985      2.00000
      3     -21.0983      2.00000
      4     -20.4739      2.00000
      5     -16.7005      2.00000
      6     -16.1821      2.00000
      7     -15.2015      2.00000
      8     -12.9047      2.00000
      9     -12.3547      2.00000
     10     -10.8941      2.00000
     11     -10.7798      2.00000
     12     -10.3022      2.00000
     13      -9.9243      2.00000
     14      -9.8537      2.00000
     15      -9.1471      2.00000
     16      -8.1806      2.00000
     17      -4.8248      2.00000
     18      -4.4395      2.00000
     19      -4.2836      2.00000
     20      -3.5078      2.00000
     21       0.9127      0.00000
     22       1.0777      0.00000
     23       1.9588      0.00000
     24       2.1616      0.00000
     25       2.5218      0.00000
     26       2.9156      0.00000
     27       3.3046      0.00000
     28       3.4640      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0765      2.00000
      2     -24.0765      2.00000
      3     -20.4814      2.00000
      4     -20.4813      2.00000
      5     -17.3456      2.00000
      6     -17.3454      2.00000
      7     -12.4948      2.00000
      8     -12.4947      2.00000
      9     -11.7313      2.00000
     10     -11.7312      2.00000
     11     -10.8930      2.00000
     12     -10.8929      2.00000
     13      -9.1486      2.00000
     14      -9.1486      2.00000
     15      -9.0121      2.00000
     16      -9.0120      2.00000
     17      -5.0304      2.00000
     18      -5.0300      2.00000
     19      -4.1843      2.00000
     20      -4.1841      2.00000
     21       2.2531      0.00000
     22       2.2531      0.00000
     23       2.6726      0.00000
     24       2.6727      0.00000
     25       3.2525      0.00000
     26       3.2526      0.00000
     27       3.7217      0.00000
     28       3.7219      0.00000

 k-point     4 :      -0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.4301      2.00000
      2     -22.8944      2.00000
      3     -20.1614      2.00000
      4     -19.5376      2.00000
      5     -17.1734      2.00000
      6     -16.7285      2.00000
      7     -13.5495      2.00000
      8     -13.4508      2.00000
      9     -13.4378      2.00000
     10     -12.4299      2.00000
     11     -11.0285      2.00000
     12     -10.0435      2.00000
     13      -9.8890      2.00000
     14      -9.1227      2.00000
     15      -9.0478      2.00000
     16      -7.6201      2.00000
     17      -5.2575      2.00000
     18      -4.1003      2.00000
     19      -3.9596      2.00000
     20      -3.4572      2.00000
     21       0.8324      0.00000
     22       0.8772      0.00000
     23       1.8653      0.00000
     24       2.0798      0.00000
     25       2.3271      0.00000
     26       2.7544      0.00000
     27       2.8550      0.00000
     28       2.8668      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0028      2.00000
      2     -22.5089      2.00000
      3     -21.7950      2.00000
      4     -20.0699      2.00000
      5     -17.1058      2.00000
      6     -15.3556      2.00000
      7     -14.7466      2.00000
      8     -12.7841      2.00000
      9     -12.3404      2.00000
     10     -11.5757      2.00000
     11     -11.5017      2.00000
     12      -9.8476      2.00000
     13      -9.6709      2.00000
     14      -9.2167      2.00000
     15      -9.0347      2.00000
     16      -8.0943      2.00000
     17      -5.1910      2.00000
     18      -4.5364      2.00000
     19      -4.4926      2.00000
     20      -3.8752      2.00000
     21       1.2701      0.00000
     22       1.3305      0.00000
     23       2.4431      0.00000
     24       2.6523      0.00000
     25       2.8109      0.00000
     26       3.1935      0.00000
     27       3.2961      0.00000
     28       3.4421      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7474      2.00000
      2     -23.7473      2.00000
      3     -21.4268      2.00000
      4     -21.4267      2.00000
      5     -16.3673      2.00000
      6     -16.3672      2.00000
      7     -13.3025      2.00000
      8     -13.3024      2.00000
      9     -11.1525      2.00000
     10     -11.1525      2.00000
     11     -10.5877      2.00000
     12     -10.5876      2.00000
     13      -9.1767      2.00000
     14      -9.1766      2.00000
     15      -9.0289      2.00000
     16      -9.0288      2.00000
     17      -5.1359      2.00000
     18      -5.1355      2.00000
     19      -4.6681      2.00000
     20      -4.6680      2.00000
     21       2.5979      0.00000
     22       2.5979      0.00000
     23       2.7729      0.00000
     24       2.7730      0.00000
     25       3.5551      0.00000
     26       3.5552      0.00000
     27       4.1283      0.00000
     28       4.1284      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0029      2.00000
      2     -22.5089      2.00000
      3     -21.7949      2.00000
      4     -20.0699      2.00000
      5     -17.1058      2.00000
      6     -15.3557      2.00000
      7     -14.7465      2.00000
      8     -12.7840      2.00000
      9     -12.3404      2.00000
     10     -11.5757      2.00000
     11     -11.5017      2.00000
     12      -9.8477      2.00000
     13      -9.6709      2.00000
     14      -9.2167      2.00000
     15      -9.0348      2.00000
     16      -8.0942      2.00000
     17      -5.1909      2.00000
     18      -4.5365      2.00000
     19      -4.4926      2.00000
     20      -3.8753      2.00000
     21       1.2701      0.00000
     22       1.3305      0.00000
     23       2.4430      0.00000
     24       2.6523      0.00000
     25       2.8109      0.00000
     26       3.1935      0.00000
     27       3.2961      0.00000
     28       3.4415      0.00000

 k-point     8 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.4306      2.00000
      2     -24.4305      2.00000
      3     -19.5227      2.00000
      4     -19.5227      2.00000
      5     -17.0712      2.00000
      6     -17.0710      2.00000
      7     -14.0784      2.00000
      8     -14.0784      2.00000
      9     -11.8559      2.00000
     10     -11.8558      2.00000
     11     -10.8885      2.00000
     12     -10.8885      2.00000
     13      -9.5424      2.00000
     14      -9.5423      2.00000
     15      -8.0904      2.00000
     16      -8.0903      2.00000
     17      -4.8847      2.00000
     18      -4.8846      2.00000
     19      -4.0472      2.00000
     20      -4.0470      2.00000
     21       1.8256      0.00000
     22       1.8257      0.00000
     23       2.3026      0.00000
     24       2.3028      0.00000
     25       3.3802      0.00000
     26       3.3805      0.00000
     27       3.5311      0.00000
     28       3.5316      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0147      2.00000
      2     -24.0146      2.00000
      3     -20.9585      2.00000
      4     -20.9584      2.00000
      5     -16.1645      2.00000
      6     -16.1645      2.00000
      7     -13.1199      2.00000
      8     -13.1199      2.00000
      9     -12.6360      2.00000
     10     -12.6359      2.00000
     11     -10.4381      2.00000
     12     -10.4380      2.00000
     13      -9.3228      2.00000
     14      -9.3227      2.00000
     15      -8.2210      2.00000
     16      -8.2209      2.00000
     17      -5.2277      2.00000
     18      -5.2276      2.00000
     19      -4.4778      2.00000
     20      -4.4776      2.00000
     21       2.2997      0.00000
     22       2.2998      0.00000
     23       2.6132      0.00000
     24       2.6133      0.00000
     25       3.3051      0.00000
     26       3.3052      0.00000
     27       3.9671      0.00000
     28       3.9676      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8012      2.00000
      2     -22.8011      2.00000
      3     -22.8011      2.00000
      4     -22.8010      2.00000
      5     -14.7938      2.00000
      6     -14.7938      2.00000
      7     -14.7937      2.00000
      8     -14.7937      2.00000
      9     -10.3276      2.00000
     10     -10.3276      2.00000
     11     -10.3275      2.00000
     12     -10.3274      2.00000
     13      -9.2219      2.00000
     14      -9.2218      2.00000
     15      -9.2217      2.00000
     16      -9.2216      2.00000
     17      -5.2925      2.00000
     18      -5.2924      2.00000
     19      -5.2923      2.00000
     20      -5.2922      2.00000
     21       3.5462      0.00000
     22       3.5462      0.00000
     23       3.5463      0.00000
     24       3.5463      0.00000
     25       3.8156      0.00000
     26       3.8156      0.00000
     27       3.8157      0.00000
     28       3.8157      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
 10.297  13.696  -0.002   0.005  -0.002   0.008  -0.015   0.005
 13.696  18.215  -0.003   0.006  -0.002   0.010  -0.019   0.007
 -0.002  -0.003  -4.435  -0.003   0.001   8.685   0.006  -0.002
  0.005   0.006  -0.003  -4.429  -0.002   0.006   8.675   0.003
 -0.002  -0.002   0.001  -0.002  -4.436  -0.002   0.003   8.687
  0.008   0.010   8.685   0.006  -0.002 -19.152  -0.013   0.005
 -0.015  -0.019   0.006   8.675   0.003  -0.013 -19.131  -0.008
  0.005   0.007  -0.002   0.003   8.687   0.005  -0.008 -19.157
 total augmentation occupancy for first ion, spin component:           1
  7.363  -3.268  -0.091   0.067  -0.005  -0.025   0.030  -0.007
 -3.268   1.549   0.091  -0.115   0.032   0.017  -0.023   0.006
 -0.091   0.091   1.515  -0.070   0.009   0.137   0.003  -0.003
  0.067  -0.115  -0.070   1.599  -0.052   0.003   0.130   0.001
 -0.005   0.032   0.009  -0.052   1.485  -0.003   0.001   0.137
 -0.025   0.017   0.137   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.130   0.001   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.001   0.137  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0409: real time    0.0411
    FORLOC:  cpu time    0.0157: real time    0.0158
    FORNL :  cpu time    0.0542: real time    0.0543
    STRESS:  cpu time    0.2705: real time    0.2712
    FORCOR:  cpu time    0.1227: real time    0.1249
    FORHAR:  cpu time    0.0390: real time    0.0391
    MIXING:  cpu time    0.0056: real time    0.0056
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.90631

 E6    (eV) :    -0.6563
 E8    (eV) :    -0.2500
 % E8        : 27.58
    FORVDW:  cpu time    0.0312: real time    0.0320

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.83662    13.83662    13.83662
  Ewald   17206.36009 17043.39313-18306.71903    -0.00411     0.00043     0.00179
  Hartree 17247.43583 17157.77924-17025.24554    -0.00108    -0.00008     0.00036
  E(xc)    -159.45107  -159.84505  -161.03782    -0.00003     0.00001    -0.00000
  Local  -34903.05211-34659.62308 34834.34590     0.00447    -0.00020    -0.00176
  n-local   -73.66532   -76.94623   -85.22399    -0.00005     0.00002     0.00001
  augment     2.67843     3.07248     4.40292     0.00004    -0.00000    -0.00008
  Kinetic   666.78190   679.27704   725.74221     0.00087    -0.00041     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.92302    -0.94075    -0.21525    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00133     0.00340    -0.11399     0.00011    -0.00025     0.00034
  in kB       0.00415     0.01057    -0.35473     0.00035    -0.00077     0.00107
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988896235 -0.000008095  0.000000000     0.250695917  0.000000514  0.000000000
    -0.000008828  4.302204105  0.000000000     0.000000472  0.232438995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988896235  4.302204105 30.000000000     0.250695917  0.232438995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.340E+02 0.304E+03   0.898E+01 0.365E+02 -.309E+03   -.177E+01 -.248E+01 0.484E+01   -.765E-04 0.103E-03 0.669E-04
   -.721E+01 0.340E+02 -.304E+03   0.898E+01 -.365E+02 0.309E+03   -.177E+01 0.248E+01 -.484E+01   -.107E-03 -.937E-04 0.130E-03
   -.720E+01 -.340E+02 -.304E+03   0.897E+01 0.365E+02 0.309E+03   -.177E+01 -.248E+01 -.484E+01   -.110E-03 0.121E-03 0.169E-03
   -.720E+01 0.340E+02 0.304E+03   0.898E+01 -.365E+02 -.309E+03   -.177E+01 0.248E+01 0.484E+01   -.823E-04 -.111E-03 0.601E-04
   -.101E+02 -.212E+02 0.181E+03   0.117E+02 0.234E+02 -.186E+03   -.154E+01 -.220E+01 0.510E+01   0.488E-07 -.108E-04 0.433E-04
   -.101E+02 0.212E+02 -.181E+03   0.117E+02 -.234E+02 0.186E+03   -.154E+01 0.220E+01 -.510E+01   0.221E-05 -.447E-05 0.221E-04
   -.101E+02 -.212E+02 -.181E+03   0.117E+02 0.234E+02 0.186E+03   -.154E+01 -.220E+01 -.510E+01   0.397E-05 -.389E-06 0.152E-04
   -.101E+02 0.212E+02 0.181E+03   0.117E+02 -.234E+02 -.186E+03   -.154E+01 0.220E+01 0.510E+01   0.214E-05 0.668E-05 0.525E-04
   0.129E+02 -.389E+02 0.328E+03   -.206E+02 0.498E+02 -.345E+03   0.770E+01 -.109E+02 0.171E+02   0.103E-03 0.419E-03 0.454E-04
   0.129E+02 0.389E+02 -.328E+03   -.206E+02 -.498E+02 0.345E+03   0.770E+01 0.109E+02 -.171E+02   0.171E-03 -.372E-03 0.320E-03
   0.129E+02 -.389E+02 -.328E+03   -.206E+02 0.498E+02 0.345E+03   0.770E+01 -.109E+02 -.171E+02   0.151E-03 0.310E-03 0.426E-03
   0.129E+02 0.389E+02 0.328E+03   -.206E+02 -.498E+02 -.345E+03   0.770E+01 0.109E+02 0.171E+02   0.750E-04 -.312E-03 0.549E-04
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.327E-03 -.146E-02   -.711E-14 -.711E-14 0.568E-13   0.175E+02 0.180E-03 0.213E-03   0.133E-03 0.557E-04 0.141E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30121      3.86974     29.52279        -0.000093      0.000566     -0.000405
      0.30676      0.32977      0.73005        -0.000447     -0.000338     -0.000352
      2.30122      1.71864      0.73007        -0.000406      0.000637     -0.000003
      0.30676      2.48088     29.52286        -0.000067     -0.001029     -0.000936
      2.59920      4.28564     28.54334        -0.000257      0.000066      0.000598
      0.60470      4.21595      1.70943         0.000060      0.000070      0.000012
      2.59927      2.13455      1.70948        -0.000299      0.000074     -0.000333
      0.60480      2.06485     28.54348        -0.000435      0.000305      0.000369
      0.83510      3.82742     29.61230         0.000369     -0.000078      0.001050
      2.82956      0.37211      0.64050         0.000552      0.000058     -0.000285
      0.83510      1.67633      0.64060         0.000615     -0.000566     -0.000459
      2.82955      2.52320     29.61233         0.000408      0.000234      0.000744
 -----------------------------------------------------------------------------------
    total drift:                                0.000451     -0.000091      0.000156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.97285323 eV

  energy  without entropy=      -82.97285323  energy(sigma->0) =      -82.97285323
  enthalpy is  TOTEN    =       -82.97253190 eV   P V=        0.00032133

 d Force = 0.8092643E-07[ 0.631E-08, 0.156E-06]  d Energy = 0.6833736E-07 0.126E-07
 d Force =-0.3544546E-01[-0.354E-01,-0.354E-01]  d Ewald  =-0.5169019E-01 0.162E-01


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


    POTLOK:  cpu time    0.1172: real time    0.1176


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




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


    WAVPRE:  cpu time    0.0502: real time    0.0515
    FEWALD:  cpu time    0.0004: real time    0.0291
    GENKIN:  cpu time    0.0356: real time    0.0357
    ORTHCH:  cpu time    0.0276: real time    0.0338
     LOOP+:  cpu time    3.1609: real time    3.3643


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


    POTLOK:  cpu time    0.1155: real time    0.1162
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    0.6163: real time    0.6210
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.7809: real time    0.7865

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.2517713E-05  (-0.7779312E-06)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067184 magnetization 

 Broyden mixing:
  rms(total) = 0.72955E-04    rms(broyden)= 0.72932E-04
  rms(prec ) = 0.74092E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92540585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44755696
  PAW double counting   =      3578.31956806    -3586.90737387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58403359
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654731 eV

  energy without entropy =      -82.06654731  energy(sigma->0) =      -82.06654731


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




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


    POTLOK:  cpu time    0.1144: real time    0.1152
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6812: real time    0.6854
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0425: real time    0.0428
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    0.8463: real time    0.8516

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.3958121E-08  (-0.1227714E-07)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067188 magnetization 

 Broyden mixing:
  rms(total) = 0.38740E-04    rms(broyden)= 0.38739E-04
  rms(prec ) = 0.39424E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1368
  1.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92676005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44763846
  PAW double counting   =      3578.32340270    -3586.91121937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58275003
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654732 eV

  energy without entropy =      -82.06654732  energy(sigma->0) =      -82.06654732


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




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


    POTLOK:  cpu time    0.1160: real time    0.1166
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.5530: real time    0.5547
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6705: real time    0.6727

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.2441993E-08  (-0.5004826E-09)
 number of electron      40.0000003 magnetization 
 augmentation part        1.4067188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.83656648
  Ewald energy   TEWEN  =     15942.99334195
  -Hartree energ DENC   =    -17379.92737106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.44767566
  PAW double counting   =      3578.33339821    -3586.92122630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.58216480
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06654731 eV

  energy without entropy =      -82.06654731  energy(sigma->0) =      -82.06654731


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




 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 -59.7243       2 -59.7243       3 -59.7243       4 -59.7243       5 -40.7206
       6 -40.7207       7 -40.7206       8 -40.7206       9 -72.5048      10 -72.5048
      11 -72.5048      12 -72.5047
 
 
 
 E-fermi :  -3.0931     XC(G=0):  -1.9588     alpha+bet : -1.6683


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7736      2.00000
      2     -21.4035      2.00000
      3     -20.6567      2.00000
      4     -20.4279      2.00000
      5     -17.3042      2.00000
      6     -15.5303      2.00000
      7     -14.9417      2.00000
      8     -13.5078      2.00000
      9     -12.6871      2.00000
     10     -12.2448      2.00000
     11     -11.0938      2.00000
     12     -11.0595      2.00000
     13      -9.9582      2.00000
     14      -9.3826      2.00000
     15      -8.4776      2.00000
     16      -7.6775      2.00000
     17      -5.0709      2.00000
     18      -3.9558      2.00000
     19      -3.6655      2.00000
     20      -3.1575      2.00000
     21       0.5043      0.00000
     22       0.5701      0.00000
     23       1.3719      0.00000
     24       1.5931      0.00000
     25       1.9615      0.00000
     26       2.3964      0.00000
     27       2.5434      0.00000
     28       2.7927      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3431      2.00000
      2     -22.0985      2.00000
      3     -21.0983      2.00000
      4     -20.4739      2.00000
      5     -16.7005      2.00000
      6     -16.1821      2.00000
      7     -15.2016      2.00000
      8     -12.9047      2.00000
      9     -12.3547      2.00000
     10     -10.8942      2.00000
     11     -10.7798      2.00000
     12     -10.3022      2.00000
     13      -9.9244      2.00000
     14      -9.8538      2.00000
     15      -9.1471      2.00000
     16      -8.1807      2.00000
     17      -4.8247      2.00000
     18      -4.4394      2.00000
     19      -4.2836      2.00000
     20      -3.5078      2.00000
     21       0.9128      0.00000
     22       1.0777      0.00000
     23       1.9579      0.00000
     24       2.1615      0.00000
     25       2.5216      0.00000
     26       2.9153      0.00000
     27       3.3046      0.00000
     28       3.4635      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0766      2.00000
      2     -24.0765      2.00000
      3     -20.4814      2.00000
      4     -20.4813      2.00000
      5     -17.3457      2.00000
      6     -17.3454      2.00000
      7     -12.4949      2.00000
      8     -12.4947      2.00000
      9     -11.7313      2.00000
     10     -11.7312      2.00000
     11     -10.8930      2.00000
     12     -10.8929      2.00000
     13      -9.1487      2.00000
     14      -9.1487      2.00000
     15      -9.0122      2.00000
     16      -9.0122      2.00000
     17      -5.0303      2.00000
     18      -5.0299      2.00000
     19      -4.1843      2.00000
     20      -4.1841      2.00000
     21       2.2531      0.00000
     22       2.2531      0.00000
     23       2.6726      0.00000
     24       2.6726      0.00000
     25       3.2525      0.00000
     26       3.2526      0.00000
     27       3.7208      0.00000
     28       3.7210      0.00000

 k-point     4 :      -0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.4302      2.00000
      2     -22.8944      2.00000
      3     -20.1615      2.00000
      4     -19.5376      2.00000
      5     -17.1735      2.00000
      6     -16.7286      2.00000
      7     -13.5496      2.00000
      8     -13.4508      2.00000
      9     -13.4379      2.00000
     10     -12.4299      2.00000
     11     -11.0286      2.00000
     12     -10.0435      2.00000
     13      -9.8890      2.00000
     14      -9.1227      2.00000
     15      -9.0479      2.00000
     16      -7.6202      2.00000
     17      -5.2575      2.00000
     18      -4.1002      2.00000
     19      -3.9596      2.00000
     20      -3.4572      2.00000
     21       0.8324      0.00000
     22       0.8772      0.00000
     23       1.8644      0.00000
     24       2.0798      0.00000
     25       2.3269      0.00000
     26       2.7542      0.00000
     27       2.8548      0.00000
     28       2.8664      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0029      2.00000
      2     -22.5090      2.00000
      3     -21.7950      2.00000
      4     -20.0699      2.00000
      5     -17.1058      2.00000
      6     -15.3557      2.00000
      7     -14.7467      2.00000
      8     -12.7841      2.00000
      9     -12.3405      2.00000
     10     -11.5757      2.00000
     11     -11.5017      2.00000
     12      -9.8477      2.00000
     13      -9.6710      2.00000
     14      -9.2168      2.00000
     15      -9.0348      2.00000
     16      -8.0944      2.00000
     17      -5.1909      2.00000
     18      -4.5364      2.00000
     19      -4.4926      2.00000
     20      -3.8752      2.00000
     21       1.2701      0.00000
     22       1.3305      0.00000
     23       2.4423      0.00000
     24       2.6523      0.00000
     25       2.8106      0.00000
     26       3.1934      0.00000
     27       3.2960      0.00000
     28       3.4343      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -23.7474      2.00000
      2     -23.7473      2.00000
      3     -21.4268      2.00000
      4     -21.4268      2.00000
      5     -16.3674      2.00000
      6     -16.3673      2.00000
      7     -13.3025      2.00000
      8     -13.3024      2.00000
      9     -11.1526      2.00000
     10     -11.1525      2.00000
     11     -10.5877      2.00000
     12     -10.5877      2.00000
     13      -9.1768      2.00000
     14      -9.1767      2.00000
     15      -9.0290      2.00000
     16      -9.0289      2.00000
     17      -5.1358      2.00000
     18      -5.1355      2.00000
     19      -4.6681      2.00000
     20      -4.6680      2.00000
     21       2.5979      0.00000
     22       2.5979      0.00000
     23       2.7729      0.00000
     24       2.7730      0.00000
     25       3.5551      0.00000
     26       3.5551      0.00000
     27       4.1281      0.00000
     28       4.1282      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.0029      2.00000
      2     -22.5089      2.00000
      3     -21.7950      2.00000
      4     -20.0699      2.00000
      5     -17.1058      2.00000
      6     -15.3557      2.00000
      7     -14.7466      2.00000
      8     -12.7840      2.00000
      9     -12.3405      2.00000
     10     -11.5757      2.00000
     11     -11.5018      2.00000
     12      -9.8478      2.00000
     13      -9.6709      2.00000
     14      -9.2167      2.00000
     15      -9.0349      2.00000
     16      -8.0944      2.00000
     17      -5.1908      2.00000
     18      -4.5364      2.00000
     19      -4.4925      2.00000
     20      -3.8753      2.00000
     21       1.2701      0.00000
     22       1.3305      0.00000
     23       2.4423      0.00000
     24       2.6523      0.00000
     25       2.8106      0.00000
     26       3.1934      0.00000
     27       3.2960      0.00000
     28       3.4369      0.00000

 k-point     8 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.4306      2.00000
      2     -24.4306      2.00000
      3     -19.5227      2.00000
      4     -19.5227      2.00000
      5     -17.0712      2.00000
      6     -17.0711      2.00000
      7     -14.0785      2.00000
      8     -14.0784      2.00000
      9     -11.8559      2.00000
     10     -11.8559      2.00000
     11     -10.8885      2.00000
     12     -10.8885      2.00000
     13      -9.5424      2.00000
     14      -9.5423      2.00000
     15      -8.0905      2.00000
     16      -8.0904      2.00000
     17      -4.8847      2.00000
     18      -4.8846      2.00000
     19      -4.0472      2.00000
     20      -4.0471      2.00000
     21       1.8257      0.00000
     22       1.8257      0.00000
     23       2.3027      0.00000
     24       2.3028      0.00000
     25       3.3795      0.00000
     26       3.3796      0.00000
     27       3.5312      0.00000
     28       3.5313      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0147      2.00000
      2     -24.0147      2.00000
      3     -20.9585      2.00000
      4     -20.9585      2.00000
      5     -16.1645      2.00000
      6     -16.1645      2.00000
      7     -13.1199      2.00000
      8     -13.1199      2.00000
      9     -12.6360      2.00000
     10     -12.6360      2.00000
     11     -10.4382      2.00000
     12     -10.4381      2.00000
     13      -9.3229      2.00000
     14      -9.3227      2.00000
     15      -8.2211      2.00000
     16      -8.2210      2.00000
     17      -5.2277      2.00000
     18      -5.2276      2.00000
     19      -4.4777      2.00000
     20      -4.4776      2.00000
     21       2.2997      0.00000
     22       2.2998      0.00000
     23       2.6132      0.00000
     24       2.6132      0.00000
     25       3.3051      0.00000
     26       3.3052      0.00000
     27       3.9664      0.00000
     28       3.9668      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.8012      2.00000
      2     -22.8011      2.00000
      3     -22.8011      2.00000
      4     -22.8010      2.00000
      5     -14.7938      2.00000
      6     -14.7938      2.00000
      7     -14.7938      2.00000
      8     -14.7937      2.00000
      9     -10.3277      2.00000
     10     -10.3276      2.00000
     11     -10.3276      2.00000
     12     -10.3275      2.00000
     13      -9.2220      2.00000
     14      -9.2219      2.00000
     15      -9.2218      2.00000
     16      -9.2218      2.00000
     17      -5.2924      2.00000
     18      -5.2924      2.00000
     19      -5.2923      2.00000
     20      -5.2922      2.00000
     21       3.5462      0.00000
     22       3.5462      0.00000
     23       3.5463      0.00000
     24       3.5463      0.00000
     25       3.8156      0.00000
     26       3.8157      0.00000
     27       3.8157      0.00000
     28       3.8157      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
 10.297  13.696  -0.002   0.005  -0.002   0.008  -0.015   0.005
 13.696  18.215  -0.003   0.006  -0.002   0.010  -0.019   0.007
 -0.002  -0.003  -4.435  -0.003   0.001   8.685   0.006  -0.002
  0.005   0.006  -0.003  -4.429  -0.002   0.006   8.675   0.003
 -0.002  -0.002   0.001  -0.002  -4.436  -0.002   0.003   8.687
  0.008   0.010   8.685   0.006  -0.002 -19.152  -0.013   0.005
 -0.015  -0.019   0.006   8.675   0.003  -0.013 -19.131  -0.008
  0.005   0.007  -0.002   0.003   8.687   0.005  -0.008 -19.157
 total augmentation occupancy for first ion, spin component:           1
  7.363  -3.269  -0.091   0.067  -0.005  -0.025   0.030  -0.007
 -3.269   1.549   0.091  -0.115   0.032   0.017  -0.023   0.006
 -0.091   0.091   1.515  -0.070   0.009   0.137   0.003  -0.003
  0.067  -0.115  -0.070   1.599  -0.052   0.003   0.130   0.001
 -0.005   0.032   0.009  -0.052   1.485  -0.003   0.001   0.137
 -0.025   0.017   0.137   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.130   0.001   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.001   0.137  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.0420: real time    0.0421
    FORLOC:  cpu time    0.0157: real time    0.0157
    FORNL :  cpu time    0.0540: real time    0.0542
    STRESS:  cpu time    0.2708: real time    0.2736
    FORCOR:  cpu time    0.1243: real time    0.1249
    FORHAR:  cpu time    0.0390: real time    0.0391
    MIXING:  cpu time    0.0057: real time    0.0057
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.90631

 E6    (eV) :    -0.6563
 E8    (eV) :    -0.2500
 % E8        : 27.58
    FORVDW:  cpu time    0.0316: real time    0.0321

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.83657    13.83657    13.83657
  Ewald   17206.32011 17043.35229-18306.68030    -0.00377     0.00160     0.00013
  Hartree 17247.39284 17157.73724-17025.20305    -0.00100     0.00029     0.00005
  E(xc)    -159.45116  -159.84512  -161.03794    -0.00002     0.00001    -0.00000
  Local  -34902.96849-34659.53978 34834.26422     0.00410    -0.00159    -0.00010
  n-local   -73.66574   -76.94678   -85.22469    -0.00004     0.00001    -0.00001
  augment     2.67843     3.07251     4.40296     0.00004    -0.00000    -0.00007
  Kinetic   666.78081   679.27840   725.74461     0.00077    -0.00049     0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.92302    -0.94075    -0.21525    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00035     0.00459    -0.11286     0.00008    -0.00017     0.00027
  in kB       0.00109     0.01428    -0.35122     0.00026    -0.00053     0.00084
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      514.83
      direct lattice vectors                 reciprocal lattice vectors
     3.988906595 -0.000007244  0.000000000     0.250695266  0.000000461  0.000000000
    -0.000007910  4.302210013  0.000000000     0.000000422  0.232438676  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.988906595  4.302210013 30.000000000     0.250695266  0.232438676  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.340E+02 0.304E+03   0.898E+01 0.365E+02 -.309E+03   -.177E+01 -.248E+01 0.484E+01   -.178E-04 -.101E-04 -.428E-04
   -.721E+01 0.340E+02 -.304E+03   0.898E+01 -.365E+02 0.309E+03   -.177E+01 0.248E+01 -.484E+01   -.757E-05 0.179E-04 -.484E-04
   -.720E+01 -.340E+02 -.304E+03   0.897E+01 0.365E+02 0.309E+03   -.177E+01 -.248E+01 -.484E+01   -.644E-05 -.141E-04 -.559E-04
   -.720E+01 0.340E+02 0.304E+03   0.898E+01 -.365E+02 -.309E+03   -.177E+01 0.248E+01 0.484E+01   -.974E-05 0.204E-04 -.731E-05
   -.101E+02 -.212E+02 0.181E+03   0.117E+02 0.234E+02 -.186E+03   -.154E+01 -.220E+01 0.510E+01   0.104E-04 0.486E-05 -.145E-04
   -.101E+02 0.212E+02 -.181E+03   0.117E+02 -.234E+02 0.186E+03   -.154E+01 0.220E+01 -.510E+01   0.774E-05 -.624E-05 -.313E-05
   -.101E+02 -.212E+02 -.181E+03   0.117E+02 0.234E+02 0.186E+03   -.154E+01 -.220E+01 -.510E+01   0.121E-04 0.344E-05 0.429E-06
   -.101E+02 0.212E+02 0.181E+03   0.117E+02 -.234E+02 -.186E+03   -.154E+01 0.220E+01 0.510E+01   0.142E-04 -.105E-04 -.127E-04
   0.129E+02 -.389E+02 0.328E+03   -.206E+02 0.498E+02 -.345E+03   0.770E+01 -.109E+02 0.171E+02   -.443E-04 0.985E-04 -.243E-03
   0.129E+02 0.389E+02 -.328E+03   -.206E+02 -.498E+02 0.345E+03   0.770E+01 0.109E+02 -.171E+02   -.598E-04 -.645E-04 0.109E-04
   0.129E+02 -.389E+02 -.328E+03   -.206E+02 0.498E+02 0.345E+03   0.770E+01 -.109E+02 -.171E+02   -.477E-04 0.134E-03 0.747E-04
   0.129E+02 0.389E+02 0.328E+03   -.206E+02 -.498E+02 -.345E+03   0.770E+01 0.109E+02 0.171E+02   -.485E-04 -.112E-03 -.198E-03
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.367E-03 0.730E-03   0.000E+00 -.213E-13 0.568E-13   0.175E+02 0.213E-03 0.127E-05   -.197E-03 0.608E-04 -.540E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30121      3.86975     29.52279        -0.000029      0.000431     -0.000163
      0.30676      0.32977      0.73005        -0.000173     -0.000387     -0.000130
      2.30122      1.71864      0.73006        -0.000170      0.000493      0.000005
      0.30676      2.48088     29.52285        -0.000029     -0.000705     -0.000496
      2.59921      4.28565     28.54335        -0.000275      0.000102      0.000403
      0.60471      4.21596      1.70943        -0.000038      0.000093      0.000020
      2.59927      2.13456      1.70947        -0.000351      0.000088     -0.000215
      0.60480      2.06486     28.54348        -0.000409      0.000203      0.000094
      0.83511      3.82741     29.61232         0.000311     -0.000071      0.000650
      2.82957      0.37212      0.64049         0.000408     -0.000018     -0.000201
      0.83511      1.67631      0.64059         0.000433     -0.000320     -0.000424
      2.82957      2.52322     29.61235         0.000321      0.000092      0.000456
 -----------------------------------------------------------------------------------
    total drift:                                0.000394     -0.000093      0.000191


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.97285332 eV

  energy  without entropy=      -82.97285332  energy(sigma->0) =      -82.97285332
  enthalpy is  TOTEN    =       -82.97253198 eV   P V=        0.00032133

 d Force = 0.8656796E-07[ 0.695E-07, 0.104E-06]  d Energy = 0.8468523E-07 0.188E-08
 d Force =-0.2600476E-01[-0.260E-01,-0.260E-01]  d Ewald  = 0.4208860E-01-0.681E-01


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


    POTLOK:  cpu time    0.1185: real time    0.1190


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.862E-07      g.g   = 0.839E-07  gl.gl    = 0.158E-06
 g(Force)  = 0.754E-07   g(Stress)= 0.845E-08 ortho     =-0.229E-08
 gamma     =   0.54534
 trial     =   1.33773
 opt step  =   4.21812  (harmonic =   4.21812) maximal distance =0.00005676
 next E    =   -82.972532   (d E  =  -0.00000)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    3.0062: real time    3.0262
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    70379. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7020. kBytes
   fftplans  :       9255. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :       7481. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       34.823
                            User time (sec):       33.898
                          System time (sec):        0.925
                         Elapsed time (sec):       35.793
  
                   Maximum memory used (kb):      118008.
                   Average memory used (kb):           0.
  
                          Minor page faults:        61861
                          Major page faults:            0
                 Voluntary context switches:         2081
