 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2023.12.15  18:47:45
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   PREC = Accurate
   ENCUT = 550
   EDIFF = 1e-6
   EDIFFG = -0.02
   IBRION = 2
   ISIF = 3
   ISYM = 2
   NSW = 200
   ISMEAR = 0
   SIGMA = 0.1
   POTIM = 0.1
   PSTRESS = 0.001
   NPAR = 4
   NSIM = 4
   ALGO = Normal
   IALGO = 48
   ISTART = 0
   LPLANE = .TRUE.
   LCHARG = .FALSE.
   LWAVE = .FALSE.
   LVDW = .TRUE.
   IVDW = 12

 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE B 06Sep2000                   
   VRHFIN =B: s2p1                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =    71.1703 eV,    5.2309 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE B 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)                               
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  535.514                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.732    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.757    radius for radial grids                                                     
   RDEPT  =    1.436    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -180.5896   2.0000                                                             
     2  0  0.50        -9.4431   2.0000                                                             
     2  1  0.50        -3.6068   1.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -9.4430752     23  1.500                                                                 
     0      0.8675899     23  1.500                                                                 
     1     -3.6067955     23  1.700                                                                 
     1      6.1086146     23  1.700                                                                 
     2     -4.0817478      7  1.700                                                                 
  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 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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE B 06Sep2000                   :
 energy of atom  1       EATOM=  -71.1703
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0116 (will be added to EATOM!!)
 
 
 POSCAR:  B  N
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.167  0.500  0.083-  21 1.45  17 1.45  19 1.45
   2  0.167  0.500  0.583-  18 1.45  22 1.45  20 1.45
   3  0.667  0.500  0.083-  23 1.45  19 1.45  17 1.45
   4  0.667  0.500  0.583-  20 1.45  24 1.45  18 1.45
   5  0.167  0.500  0.208-  25 1.45  21 1.45  23 1.45
   6  0.167  0.500  0.708-  26 1.45  24 1.45  22 1.45
   7  0.667  0.500  0.208-  27 1.45  23 1.45  21 1.45
   8  0.667  0.500  0.708-  28 1.45  24 1.45  22 1.45
   9  0.167  0.500  0.333-  29 1.45  27 1.45  25 1.45
  10  0.167  0.500  0.833-  30 1.45  28 1.45  26 1.45
  11  0.667  0.500  0.333-  31 1.45  27 1.45  25 1.45
  12  0.667  0.500  0.833-  32 1.45  26 1.45  28 1.45
  13  0.167  0.500  0.458-  18 1.45  31 1.45  29 1.45
  14  0.167  0.500  0.958-  17 1.45  32 1.45  30 1.45
  15  0.667  0.500  0.458-  20 1.45  31 1.45  29 1.45
  16  0.667  0.500  0.958-  19 1.45  30 1.45  32 1.45
  17  0.333  0.500  0.042-  14 1.45   1 1.45   3 1.45
  18  0.333  0.500  0.542-   2 1.45  13 1.45   4 1.45
  19  0.833  0.500  0.042-  16 1.45   3 1.45   1 1.45
  20  0.833  0.500  0.542-   4 1.45  15 1.45   2 1.45
  21  0.333  0.500  0.167-   1 1.45   5 1.45   7 1.45
  22  0.333  0.500  0.667-   2 1.45   6 1.45   8 1.45
  23  0.833  0.500  0.167-   3 1.45   7 1.45   5 1.45
  24  0.833  0.500  0.667-   4 1.45   6 1.45   8 1.45
  25  0.333  0.500  0.292-   5 1.45   9 1.45  11 1.45
  26  0.333  0.500  0.792-   6 1.45  12 1.45  10 1.45
  27  0.833  0.500  0.292-   7 1.45   9 1.45  11 1.45
  28  0.833  0.500  0.792-   8 1.45  10 1.45  12 1.45
  29  0.333  0.500  0.417-   9 1.45  13 1.45  15 1.45
  30  0.333  0.500  0.917-  10 1.45  16 1.45  14 1.45
  31  0.833  0.500  0.417-  11 1.45  13 1.45  15 1.45
  32  0.833  0.500  0.917-  12 1.45  14 1.45  16 1.45
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     3.8500000000
 B/A-ratio  =     1.3051584169
 C/A-ratio  =     4.5211983769
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -3.8500000000,   0.0000000000)
 A2 = (   5.0248599052,   0.0000000000,   0.0000000000)
 A3 = (   0.0000066756,   0.0000000000,  17.4066137509)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.5124287840
 C/A-ratio  =     1.5323817433
  
  Lattice vectors:
  
 A1 = (  -1.2562162580,   0.0000000000,  -2.1758260748)
 A2 = (  -1.2562137700,   0.0000000000,   2.1758260748)
 A3 = (   0.0000000000,   3.8500000000,   0.0000000000)
 
  16 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.5124287840
 C/A-ratio  =     1.5323817433
  
  Lattice vectors:
  
 A1 = (  -1.2562162580,   0.0000000000,  -2.1758260748)
 A2 = (  -1.2562137700,   0.0000000000,   2.1758260748)
 A3 = (   0.0000000000,   3.8500000000,   0.0000000000)
 
  16 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found    16 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      21.0465

  direct lattice vectors                    reciprocal lattice vectors
    -1.256216258  0.000000000 -2.175826075    -0.398021035  0.000000000 -0.229797552
    -1.256213770  0.000000000  2.175826075    -0.398021035  0.000000000  0.229798007
     0.000000000  3.850000000  0.000000000     0.000000000  0.259740260  0.000000000

  length of vectors
     2.512428784  2.512427540  3.850000000     0.459595103  0.459595331  0.259740260

  position of ions in fractional coordinates (direct lattice)
     0.666666711  0.333333432  0.500000000
     0.333333379  0.666666658  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          17

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

 
 
 KPOINTS: KPT-Resolved Value to Generate K-Mesh: 0

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.099505262  0.000000000  0.057449390     0.500000000  0.000000000  0.000000000
     0.000000000  0.129870130  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.057449428     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.114898779  0.129870130  0.057449428

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000 -0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.099505  0.000000  0.057449      1.000000
  0.000000  0.129870  0.000000      1.000000
  0.099505  0.129870  0.057449      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     84
   number of dos      NEDOS =    301   number of ions     NIONS =     32
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 192000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9090
   dimension x,y,z NGX =    40 NGY =   30 NGZ =  160
   dimension x,y,z NGXF=    80 NGYF=   60 NGZF=  320
   support grid    NGXF=    80 NGYF=   60 NGZF=  320
   ions per type =              16  16
   NGX,Y,Z   is equivalent  to a cutoff of  13.23, 12.95, 13.23 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.47, 25.91, 26.47 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   B  N                                   

 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
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   9.61  7.36 38.43*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    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 = 0.63E+47 mass=  -0.577E-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 =  10.81 14.00
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     128.0000    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  =   0.10  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 =  0.30E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.52        71.01
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.185892  2.241011 19.134417  1.406340
  Thomas-Fermi vector in A             =   2.322076
 
 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           20
 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  =   0.10


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


  energy-cutoff  :      550.00
  volume of cell :      336.74
      direct lattice vectors                 reciprocal lattice vectors
     5.024859905  0.000000000  0.000000000     0.199010523  0.000000000  0.114898779
     0.000000000  3.850000000  0.000000000     0.000000000  0.259740260  0.000000000
   -10.049713135  0.000000000 17.406613751     0.000000000  0.000000000  0.057449428

  length of vectors
     5.024859905  3.850000000 20.099426270     0.229797559  0.259740260  0.057449428


 
 k-points in units of 2pi/SCALE and weight: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.250
   0.09950526  0.00000000  0.05744939       0.250
   0.00000000  0.12987013  0.00000000       0.250
   0.09950526  0.12987013  0.05744939       0.250
 
 k-points in reciprocal lattice and weights: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000 -0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000 -0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666665  0.50000000  0.08333332
   0.16666665  0.50000000  0.58333329
   0.66666666  0.50000000  0.08333332
   0.66666666  0.50000000  0.58333329
   0.16666665  0.50000000  0.20833332
   0.16666665  0.50000000  0.70833335
   0.66666666  0.50000000  0.20833332
   0.66666666  0.50000000  0.70833335
   0.16666665  0.50000000  0.33333332
   0.16666665  0.50000000  0.83333335
   0.66666666  0.50000000  0.33333332
   0.66666666  0.50000000  0.83333335
   0.16666665  0.50000000  0.45833332
   0.16666665  0.50000000  0.95833335
   0.66666666  0.50000000  0.45833332
   0.66666666  0.50000000  0.95833335
   0.33333332  0.50000000  0.04166665
   0.33333332  0.50000000  0.54166667
   0.83333335  0.50000000  0.04166665
   0.83333335  0.50000000  0.54166667
   0.33333332  0.50000000  0.16666665
   0.33333332  0.50000000  0.66666667
   0.83333335  0.50000000  0.16666665
   0.83333335  0.50000000  0.66666667
   0.33333332  0.50000000  0.29166664
   0.33333332  0.50000000  0.79166661
   0.83333335  0.50000000  0.29166664
   0.83333335  0.50000000  0.79166661
   0.33333332  0.50000000  0.41666664
   0.33333332  0.50000000  0.91666661
   0.83333335  0.50000000  0.41666664
   0.83333335  0.50000000  0.91666661
 
 position of ions in cartesian coordinates  (Angst):
   0.00000065  1.92500000  1.45055084
  -5.02485569  1.92500000 10.15385731
   2.51243068  1.92500000  1.45055084
  -2.51242566  1.92500000 10.15385731
  -1.25621356  1.92500000  3.62637768
  -6.28107043  1.92500000 12.32968507
   1.25621647  1.92500000  3.62637768
  -3.76864040  1.92500000 12.32968507
  -2.51242770  1.92500000  5.80220440
  -7.53728457  1.92500000 14.50551179
   0.00000232  1.92500000  5.80220440
  -5.02485455  1.92500000 14.50551179
  -3.76864185  1.92500000  7.97803111
  -8.79349872  1.92500000 16.68133851
  -1.25621182  1.92500000  7.97803111
  -6.28106869  1.92500000 16.68133851
   1.25621538  1.92500000  0.72527524
  -3.76864138  1.92500000  9.42858245
   3.76864549  1.92500000  0.72527524
  -1.25621127  1.92500000  9.42858245
   0.00000120  1.92500000  2.90110203
  -5.02485552  1.92500000 11.60440916
   2.51243130  1.92500000  2.90110203
  -2.51242541  1.92500000 11.60440916
  -1.25621279  1.92500000  5.07692849
  -6.28106906  1.92500000 13.78023484
   1.25621731  1.92500000  5.07692849
  -3.76863895  1.92500000 13.78023484
  -2.51242693  1.92500000  7.25275520
  -7.53728320  1.92500000 15.95606156
   0.00000317  1.92500000  7.25275520
  -5.02485309  1.92500000 15.95606156
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    9875
 k-point   2 :   0.5000 0.0000-0.0000  plane waves:    9876
 k-point   3 :   0.0000 0.5000 0.0000  plane waves:    9910
 k-point   4 :   0.5000 0.5000-0.0000  plane waves:    9804

 maximum and minimum number of plane-waves per node :      9910     9804

 maximum number of plane-waves:      9910
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    7   IZMAX=   38
   IXMIN=  -10   IYMIN=   -7   IZMIN=  -38


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


 total amount of memory used by VASP MPI-rank0    96917. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10149. kBytes
   fftplans  :      13706. kBytes
   grid      :      29299. kBytes
   one-center:         98. kBytes
   wavefun   :      13665. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 15   NGZ = 77
  (NGX  = 80   NGY  = 60   NGZ  =320)
  gives a total of  21945 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     128.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2131 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.255
 Maximum number of real-space cells 4x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1921: real time    0.1922
    SETDIJ:  cpu time    0.0096: real time    0.0096
     EDDAV:  cpu time    2.6455: real time    2.6456
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    2.8476: real time    2.8477

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.7409995E+03  (-0.6640896E+04)
 number of electron     128.0000000 magnetization 
 augmentation part      128.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -1960.53984702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       431.57050953
  PAW double counting   =      3974.92155388    -3980.29218019
  entropy T*S    EENTRO =        -0.00000266
  eigenvalues    EBANDS =      -114.22703249
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       740.99947304 eV

  energy without entropy =      740.99947570  energy(sigma->0) =      740.99947437


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




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


     EDDAV:  cpu time    3.1635: real time    3.1636
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.1637: real time    3.1638

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.9790188E+03  (-0.9333556E+03)
 number of electron     128.0000000 magnetization 
 augmentation part      128.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -1960.53984702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       431.57050953
  PAW double counting   =      3974.92155388    -3980.29218019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1093.24582290
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.01931472 eV

  energy without entropy =     -238.01931472  energy(sigma->0) =     -238.01931472


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




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


     EDDAV:  cpu time    2.9602: real time    2.9603
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.9604: real time    2.9605

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.7106878E+02  (-0.7049388E+02)
 number of electron     128.0000000 magnetization 
 augmentation part      128.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -1960.53984702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       431.57050953
  PAW double counting   =      3974.92155388    -3980.29218019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1164.31460137
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -309.08809319 eV

  energy without entropy =     -309.08809319  energy(sigma->0) =     -309.08809319


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




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


     EDDAV:  cpu time    2.9498: real time    2.9501
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.9500: real time    2.9503

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1564927E+01  (-0.1561395E+01)
 number of electron     128.0000000 magnetization 
 augmentation part      128.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -1960.53984702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       431.57050953
  PAW double counting   =      3974.92155388    -3980.29218019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1165.87952880
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -310.65302061 eV

  energy without entropy =     -310.65302061  energy(sigma->0) =     -310.65302061


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




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


     EDDAV:  cpu time    2.8973: real time    2.8975
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2211: real time    0.2211
    MIXING:  cpu time    0.0046: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time    3.1232: real time    3.1332

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.4356128E-01  (-0.4353530E-01)
 number of electron     128.0000003 magnetization 
 augmentation part        5.0025275 magnetization 

 Broyden mixing:
  rms(total) = 0.31771E+01    rms(broyden)= 0.31765E+01
  rms(prec ) = 0.35203E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -1960.53984702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       431.57050953
  PAW double counting   =      3974.92155388    -3980.29218019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1165.92309008
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -310.69658189 eV

  energy without entropy =     -310.69658189  energy(sigma->0) =     -310.69658189


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




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


    POTLOK:  cpu time    0.1912: real time    0.1913
    SETDIJ:  cpu time    0.0094: real time    0.0094
     EDDAV:  cpu time    2.8238: real time    2.8239
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2205: real time    0.2205
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    3.2502: real time    3.2503

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.2627425E+02  (-0.7640473E+01)
 number of electron     128.0000001 magnetization 
 augmentation part        3.9417947 magnetization 

 Broyden mixing:
  rms(total) = 0.14336E+01    rms(broyden)= 0.14335E+01
  rms(prec ) = 0.15176E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1230
  1.1230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2200.76850611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       445.95154169
  PAW double counting   =      7200.15745945    -7209.20679647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -910.12249992
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -284.42232938 eV

  energy without entropy =     -284.42232938  energy(sigma->0) =     -284.42232938


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




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


    POTLOK:  cpu time    0.1895: real time    0.1895
    SETDIJ:  cpu time    0.0095: real time    0.0095
     EDDAV:  cpu time    2.8119: real time    2.8120
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2206: real time    0.2206
    MIXING:  cpu time    0.0057: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    3.2374: real time    3.2469

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.2519114E+01  (-0.4042670E+00)
 number of electron     128.0000001 magnetization 
 augmentation part        3.8254335 magnetization 

 Broyden mixing:
  rms(total) = 0.89086E+00    rms(broyden)= 0.89081E+00
  rms(prec ) = 0.93001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8917
  1.1040  2.6793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2275.34984243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       449.68519846
  PAW double counting   =     10129.25046818   -10139.76806950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -835.28744160
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.90321491 eV

  energy without entropy =     -281.90321491  energy(sigma->0) =     -281.90321491


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




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


    POTLOK:  cpu time    0.1922: real time    0.1922
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    2.8825: real time    2.8827
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.2223: real time    0.2223
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.3096: real time    3.3097

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.8148391E+00  (-0.3118479E+00)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7934912 magnetization 

 Broyden mixing:
  rms(total) = 0.12858E+00    rms(broyden)= 0.12853E+00
  rms(prec ) = 0.13910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5273
  2.4211  1.0804  1.0804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2354.22218569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.56835464
  PAW double counting   =     15102.71097065   -15114.75688894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -757.95509846
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08837582 eV

  energy without entropy =     -281.08837582  energy(sigma->0) =     -281.08837582


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




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


    POTLOK:  cpu time    0.2005: real time    0.2005
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    2.8718: real time    2.8727
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2223: real time    0.2223
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.3071: real time    3.3079

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.2037503E-01  (-0.1138674E-01)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7794642 magnetization 

 Broyden mixing:
  rms(total) = 0.52446E-01    rms(broyden)= 0.52438E-01
  rms(prec ) = 0.56363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6824
  2.4522  2.1443  1.0665  1.0665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2349.81889812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.41020596
  PAW double counting   =     14692.65107011   -14704.48673763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -762.39011309
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.06800080 eV

  energy without entropy =     -281.06800080  energy(sigma->0) =     -281.06800080


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




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


    POTLOK:  cpu time    0.1945: real time    0.1945
    SETDIJ:  cpu time    0.0077: real time    0.0077
     EDDAV:  cpu time    2.9270: real time    2.9271
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2211: real time    0.2211
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.3552: real time    3.3553

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.1363769E-01  (-0.1480948E-02)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7772091 magnetization 

 Broyden mixing:
  rms(total) = 0.13073E-01    rms(broyden)= 0.13069E-01
  rms(prec ) = 0.14264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6983
  2.4741  2.4741  1.0478  1.1048  1.3906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2351.66738079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.54164933
  PAW double counting   =     14810.58998547   -14822.32055063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.79181385
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08163849 eV

  energy without entropy =     -281.08163849  energy(sigma->0) =     -281.08163849


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




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


    POTLOK:  cpu time    0.1908: real time    0.1908
    SETDIJ:  cpu time    0.0075: real time    0.0075
     EDDAV:  cpu time    2.9018: real time    2.9018
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2202: real time    0.2202
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.3254: real time    3.3302

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1542913E-02  (-0.2249968E-03)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7817279 magnetization 

 Broyden mixing:
  rms(total) = 0.73126E-02    rms(broyden)= 0.73121E-02
  rms(prec ) = 0.79974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7816
  3.0726  2.4243  2.0789  0.9483  1.0827  1.0827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2351.59024401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.53021786
  PAW double counting   =     14792.48776329   -14804.19447994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.88291058
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08318140 eV

  energy without entropy =     -281.08318140  energy(sigma->0) =     -281.08318140


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




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


    POTLOK:  cpu time    0.2005: real time    0.2053
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    2.8227: real time    2.8229
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2216: real time    0.2216
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    3.2575: real time    3.2578

 eigenvalue-minimisations  :   724
 total energy-change (2. order) :-0.8328893E-04  (-0.6381134E-04)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7793621 magnetization 

 Broyden mixing:
  rms(total) = 0.96928E-03    rms(broyden)= 0.96837E-03
  rms(prec ) = 0.99890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6845
  3.0150  2.4924  2.0999  0.9689  1.0589  1.0782  1.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2352.49330100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.58377369
  PAW double counting   =     14777.97465233   -14789.68719035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.02767134
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08326469 eV

  energy without entropy =     -281.08326469  energy(sigma->0) =     -281.08326469


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




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


    POTLOK:  cpu time    0.1925: real time    0.1925
    SETDIJ:  cpu time    0.0075: real time    0.0075
     EDDAV:  cpu time    3.0232: real time    3.0233
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2211: real time    0.2211
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    3.4496: real time    3.4497

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.3860564E-05  (-0.1363029E-05)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7793301 magnetization 

 Broyden mixing:
  rms(total) = 0.30422E-03    rms(broyden)= 0.30369E-03
  rms(prec ) = 0.32370E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7746
  3.0184  2.7730  2.2931  2.0821  1.0709  1.0709  0.9443  0.9443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2352.47596396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.58258191
  PAW double counting   =     14775.71580820   -14787.42864835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.04351833
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08326855 eV

  energy without entropy =     -281.08326855  energy(sigma->0) =     -281.08326855


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




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


    POTLOK:  cpu time    0.1918: real time    0.1918
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    2.3350: real time    2.3375
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2269: real time    0.2269
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    2.7670: real time    2.7695

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.1841095E-05  (-0.2253871E-06)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7792942 magnetization 

 Broyden mixing:
  rms(total) = 0.16224E-03    rms(broyden)= 0.16217E-03
  rms(prec ) = 0.16513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7330
  3.1799  2.6992  2.4357  2.1584  1.0785  1.0785  1.0733  0.9465  0.9465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2352.49774016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.58363168
  PAW double counting   =     14776.28194303   -14787.99526338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.02231355
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08327039 eV

  energy without entropy =     -281.08327039  energy(sigma->0) =     -281.08327039


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




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


    POTLOK:  cpu time    0.1932: real time    0.1932
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    2.1315: real time    2.1410
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.3325: real time    2.3420

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.1105363E-06  (-0.9279831E-08)
 number of electron     128.0000001 magnetization 
 augmentation part        3.7792942 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.52318341
  Ewald energy   TEWEN  =     -3252.25819492
  -Hartree energ DENC   =     -2352.49937286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.58372562
  PAW double counting   =     14776.83594656   -14788.54922306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.02081852
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08327028 eV

  energy without entropy =     -281.08327028  energy(sigma->0) =     -281.08327028


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -30.1343       2 -30.1343       3 -30.1343       4 -30.1343       5 -30.1343
       6 -30.1343       7 -30.1343       8 -30.1343       9 -30.1343      10 -30.1343
      11 -30.1343      12 -30.1343      13 -30.1342      14 -30.1342      15 -30.1342
      16 -30.1342      17 -66.0300      18 -66.0300      19 -66.0300      20 -66.0300
      21 -66.0300      22 -66.0300      23 -66.0300      24 -66.0300      25 -66.0300
      26 -66.0300      27 -66.0300      28 -66.0300      29 -66.0300      30 -66.0300
      31 -66.0300      32 -66.0300
 
 
 
 E-fermi :   1.7236     XC(G=0):  -9.0632     alpha+bet : -9.4018

 Fermi energy:         1.7236307561

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4844      2.00000
      2     -16.1856      2.00000
      3     -16.1856      2.00000
      4     -15.3321      2.00000
      5     -15.3321      2.00000
      6     -14.1348      2.00000
      7     -14.1348      2.00000
      8     -13.5236      2.00000
      9     -13.5236      2.00000
     10     -13.4643      2.00000
     11     -13.4643      2.00000
     12     -13.4643      2.00000
     13     -13.4643      2.00000
     14     -13.4020      2.00000
     15     -13.4018      2.00000
     16     -13.4018      2.00000
     17      -7.7230      2.00000
     18      -7.7230      2.00000
     19      -7.7227      2.00000
     20      -7.2218      2.00000
     21      -7.2218      2.00000
     22      -7.2218      2.00000
     23      -7.2218      2.00000
     24      -6.4940      2.00000
     25      -6.4940      2.00000
     26      -6.4281      2.00000
     27      -6.4281      2.00000
     28      -4.7081      2.00000
     29      -4.7081      2.00000
     30      -3.9394      2.00000
     31      -3.9394      2.00000
     32      -3.6946      2.00000
     33      -3.6946      2.00000
     34      -3.6946      2.00000
     35      -3.6946      2.00000
     36      -3.5325      2.00000
     37      -3.1469      2.00000
     38      -3.1469      2.00000
     39      -2.9493      2.00000
     40      -2.9493      2.00000
     41      -2.9491      2.00000
     42      -2.6353      2.00000
     43      -2.6353      2.00000
     44      -2.0419      2.00000
     45      -2.0419      2.00000
     46      -1.7791      2.00000
     47      -1.7791      2.00000
     48      -1.3730      2.00000
     49      -1.3730      2.00000
     50      -0.7149      2.00000
     51      -0.7149      2.00000
     52      -0.4700      2.00000
     53      -0.4700      2.00000
     54      -0.1760      2.00000
     55      -0.1756      2.00000
     56       0.3568      2.00000
     57       0.3568      2.00000
     58       0.4391      2.00000
     59       0.4391      2.00000
     60       0.4391      2.00000
     61       0.4391      2.00000
     62       0.5265      2.00000
     63       0.5266      2.00000
     64       0.5266      2.00000
     65       5.7479      0.00000
     66       6.2735      0.00000
     67       6.2736      0.00000
     68       6.6211      0.00000
     69       6.6211      0.00000
     70       6.6212      0.00000
     71       6.9865      0.00000
     72       6.9865      0.00000
     73       6.9865      0.00000
     74       6.9866      0.00000
     75       7.3819      0.00000
     76       7.3819      0.00000
     77       7.6326      0.00000
     78       7.6326      0.00000
     79       8.0625      0.00000
     80       8.0625      0.00000
     81       9.4908      0.00000
     82       9.4909      0.00000
     83      10.4400      0.00000
     84      10.4478      0.00000

 k-point     2 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -15.6076      2.00000
      2     -15.6076      2.00000
      3     -15.3321      2.00000
      4     -15.3321      2.00000
      5     -15.3320      2.00000
      6     -15.3320      2.00000
      7     -14.5583      2.00000
      8     -14.5583      2.00000
      9     -14.5583      2.00000
     10     -14.5583      2.00000
     11     -13.5237      2.00000
     12     -13.5237      2.00000
     13     -13.5237      2.00000
     14     -13.5237      2.00000
     15     -12.9411      2.00000
     16     -12.9411      2.00000
     17      -7.0167      2.00000
     18      -7.0167      2.00000
     19      -6.4277      2.00000
     20      -6.4277      2.00000
     21      -6.4277      2.00000
     22      -6.4277      2.00000
     23      -5.3987      2.00000
     24      -5.3987      2.00000
     25      -5.2988      2.00000
     26      -5.2988      2.00000
     27      -5.2988      2.00000
     28      -5.2988      2.00000
     29      -4.7083      2.00000
     30      -4.7083      2.00000
     31      -4.7083      2.00000
     32      -4.7083      2.00000
     33      -3.9394      2.00000
     34      -3.9394      2.00000
     35      -3.9394      2.00000
     36      -3.9394      2.00000
     37      -3.0167      2.00000
     38      -3.0167      2.00000
     39      -3.0167      2.00000
     40      -3.0167      2.00000
     41      -3.0007      2.00000
     42      -3.0007      2.00000
     43      -2.3995      2.00000
     44      -2.3995      2.00000
     45      -2.0419      2.00000
     46      -2.0419      2.00000
     47      -2.0419      2.00000
     48      -2.0419      2.00000
     49      -1.7793      2.00000
     50      -1.7793      2.00000
     51      -1.7793      2.00000
     52      -1.7793      2.00000
     53      -1.7721      2.00000
     54      -1.7721      2.00000
     55      -1.0311      2.00000
     56      -1.0311      2.00000
     57      -1.0311      2.00000
     58      -1.0311      2.00000
     59       0.3568      2.00000
     60       0.3568      2.00000
     61       0.3568      2.00000
     62       0.3568      2.00000
     63       1.1879      2.00000
     64       1.1879      2.00000
     65       6.4490      0.00000
     66       6.4490      0.00000
     67       7.2357      0.00000
     68       7.2357      0.00000
     69       7.3820      0.00000
     70       7.3820      0.00000
     71       7.3820      0.00000
     72       7.3820      0.00000
     73       7.6326      0.00000
     74       7.6326      0.00000
     75       7.6326      0.00000
     76       7.6326      0.00000
     77       8.9927      0.00000
     78       8.9927      0.00000
     79       8.9927      0.00000
     80       8.9927      0.00000
     81       9.1226      0.00000
     82       9.1226      0.00000
     83       9.1226      0.00000
     84       9.1226      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -16.3975      2.00000
      2     -16.1021      2.00000
      3     -16.1021      2.00000
      4     -15.2588      2.00000
      5     -15.2587      2.00000
      6     -14.0783      2.00000
      7     -14.0783      2.00000
      8     -13.4756      2.00000
      9     -13.4756      2.00000
     10     -13.4189      2.00000
     11     -13.4189      2.00000
     12     -13.4189      2.00000
     13     -13.4188      2.00000
     14     -13.3591      2.00000
     15     -13.3588      2.00000
     16     -13.3588      2.00000
     17      -7.6383      2.00000
     18      -7.6383      2.00000
     19      -7.6380      2.00000
     20      -7.1459      2.00000
     21      -7.1459      2.00000
     22      -7.1459      2.00000
     23      -7.1459      2.00000
     24      -6.4233      2.00000
     25      -6.4233      2.00000
     26      -6.3671      2.00000
     27      -6.3671      2.00000
     28      -4.6585      2.00000
     29      -4.6584      2.00000
     30      -4.5096      2.00000
     31      -4.1003      2.00000
     32      -4.1003      2.00000
     33      -3.8874      2.00000
     34      -3.8874      2.00000
     35      -3.6649      2.00000
     36      -3.6649      2.00000
     37      -3.6649      2.00000
     38      -3.6649      2.00000
     39      -2.9345      2.00000
     40      -2.9345      2.00000
     41      -2.9343      2.00000
     42      -2.9152      2.00000
     43      -2.9152      2.00000
     44      -2.6212      2.00000
     45      -2.6212      2.00000
     46      -1.7666      2.00000
     47      -1.7666      2.00000
     48      -1.3425      2.00000
     49      -1.3425      2.00000
     50      -1.1759      2.00000
     51      -1.1759      2.00000
     52      -0.7051      2.00000
     53      -0.7051      2.00000
     54      -0.2443      2.00000
     55      -0.2443      2.00000
     56      -0.1678      2.00000
     57      -0.1675      2.00000
     58      -0.1238      2.00000
     59      -0.1238      2.00000
     60      -0.1238      2.00000
     61      -0.1238      2.00000
     62       0.0090      2.00000
     63       0.0091      2.00000
     64       0.0091      2.00000
     65       5.3241      0.00000
     66       5.3241      0.00000
     67       5.3242      0.00000
     68       5.8308      0.00000
     69       5.8308      0.00000
     70       5.8308      0.00000
     71       5.8308      0.00000
     72       6.4001      0.00000
     73       6.4001      0.00000
     74       6.9000      0.00000
     75       6.9000      0.00000
     76       9.1830      0.00000
     77       9.1830      0.00000
     78       9.7297      0.00000
     79       9.7988      0.00000
     80       9.7988      0.00000
     81      11.1936      0.00000
     82      11.1945      0.00000
     83      11.2702      0.00000
     84      11.3174      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -15.5308      2.00000
      2     -15.5308      2.00000
      3     -15.2587      2.00000
      4     -15.2587      2.00000
      5     -15.2587      2.00000
      6     -15.2587      2.00000
      7     -14.4949      2.00000
      8     -14.4949      2.00000
      9     -14.4949      2.00000
     10     -14.4949      2.00000
     11     -13.4758      2.00000
     12     -13.4758      2.00000
     13     -13.4758      2.00000
     14     -13.4758      2.00000
     15     -12.9040      2.00000
     16     -12.9040      2.00000
     17      -6.9519      2.00000
     18      -6.9519      2.00000
     19      -6.3668      2.00000
     20      -6.3668      2.00000
     21      -6.3667      2.00000
     22      -6.3667      2.00000
     23      -5.3389      2.00000
     24      -5.3389      2.00000
     25      -5.2405      2.00000
     26      -5.2405      2.00000
     27      -5.2405      2.00000
     28      -5.2405      2.00000
     29      -4.6586      2.00000
     30      -4.6586      2.00000
     31      -4.6586      2.00000
     32      -4.6586      2.00000
     33      -3.8874      2.00000
     34      -3.8874      2.00000
     35      -3.8874      2.00000
     36      -3.8874      2.00000
     37      -3.3012      2.00000
     38      -3.3012      2.00000
     39      -2.9901      2.00000
     40      -2.9901      2.00000
     41      -2.9901      2.00000
     42      -2.9901      2.00000
     43      -2.9563      2.00000
     44      -2.9563      2.00000
     45      -2.9152      2.00000
     46      -2.9152      2.00000
     47      -2.9152      2.00000
     48      -2.9152      2.00000
     49      -1.8113      2.00000
     50      -1.8113      2.00000
     51      -1.8113      2.00000
     52      -1.8113      2.00000
     53      -1.7669      2.00000
     54      -1.7669      2.00000
     55      -1.7669      2.00000
     56      -1.7669      2.00000
     57      -1.7541      2.00000
     58      -1.7541      2.00000
     59      -0.2443      2.00000
     60      -0.2443      2.00000
     61      -0.2443      2.00000
     62      -0.2443      2.00000
     63       0.7596      2.00000
     64       0.7596      2.00000
     65       5.3939      0.00000
     66       5.3939      0.00000
     67       6.4002      0.00000
     68       6.4002      0.00000
     69       6.4002      0.00000
     70       6.4002      0.00000
     71       8.0052      0.00000
     72       8.0052      0.00000
     73       8.0052      0.00000
     74       8.0052      0.00000
     75       9.1829      0.00000
     76       9.1829      0.00000
     77       9.1829      0.00000
     78       9.1829      0.00000
     79       9.5609      0.00000
     80       9.5609      0.00000
     81      11.6673      0.00000
     82      11.6673      0.00000
     83      11.6673      0.00000
     84      11.6673      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
  6.455   9.829   0.000  -0.000   0.000   0.000  -0.000   0.000
  9.829  14.962   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -2.180  -0.000  -0.000  -3.705  -0.000  -0.000
 -0.000  -0.000  -0.000  -2.182   0.000  -0.000  -3.713   0.000
  0.000   0.000  -0.000   0.000  -2.182  -0.000   0.000  -3.713
  0.000   0.000  -3.705  -0.000  -0.000  -6.099  -0.000  -0.000
 -0.000  -0.000  -0.000  -3.713   0.000  -0.000  -6.118   0.000
  0.000   0.000  -0.000   0.000  -3.713  -0.000   0.000  -6.118
 total augmentation occupancy for first ion, spin component:           1
  4.194  -1.222  -0.000   0.002   0.000   0.000  -0.000  -0.000
 -1.222   0.384  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.601  -0.000  -0.000  -0.390   0.000   0.000
  0.002   0.000  -0.000   4.901   0.000   0.000  -1.476  -0.000
  0.000   0.000  -0.000   0.000   4.906  -0.000  -0.000  -1.476
  0.000   0.000  -0.390   0.000  -0.000   0.096  -0.000  -0.000
 -0.000   0.000   0.000  -1.476  -0.000  -0.000   0.460   0.000
 -0.000   0.000   0.000  -0.000  -1.476  -0.000   0.000   0.459


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


    CHARGE:  cpu time    0.2213: real time    0.2213
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    1.1488: real time    1.1488
    STRESS:  cpu time    1.4991: real time    1.4991
    FORCOR:  cpu time    0.2176: real time    0.2176
    FORHAR:  cpu time    0.0792: real time    0.0792
    MIXING:  cpu time    0.0061: real time    0.0061
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         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)   -3.74939

 E6    (eV) :    -2.6690
 E8    (eV) :    -1.0804
 % E8        : 28.82
    FORVDW:  cpu time    0.1846: real time    0.1853

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   270.52318   270.52318   270.52318
  Ewald    1091.73532 -5435.75272  1091.73927    -0.00000     0.00000     0.00050
  Hartree  1889.68586 -1427.08080  1889.89162     0.00000    -0.00000     0.00003
  E(xc)    -505.09540  -519.91848  -505.06641     0.00000    -0.00000     0.00000
  Local   -4570.93288  5026.83765 -4569.90316     0.00000     0.00000    -0.00054
  n-local  -241.63843  -240.58517  -241.42418     0.00000     0.00000     0.00005
  augment    17.37579    20.23465    17.33714    -0.00000     0.00000     0.00011
  Kinetic  2048.14207  2310.63839  2045.50919    -0.00000     0.00000    -0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.77607    -4.36603    -3.77607    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -3.98056     0.53067    -5.16942    -0.00000     0.00000    -0.00000
  in kB     -18.93895     2.52485   -24.59535    -0.00000     0.00000    -0.00001
  external pressure =      -13.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      336.74
      direct lattice vectors                 reciprocal lattice vectors
     5.024859905  0.000000000  0.000000000     0.199010523  0.000000000  0.114898779
     0.000000000  3.850000000  0.000000000     0.000000000  0.259740260  0.000000000
   -10.049713135  0.000000000 17.406613751     0.000000000  0.000000000  0.057449428

  length of vectors
     5.024859905  3.850000000 20.099426270     0.229797559  0.259740260  0.057449428


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E-04 0.332E-13 0.217E-01   -.496E-04 0.555E-15 -.112E-03   -.222E-07 0.234E-24 -.579E-01   -.372E-08 0.633E-14 0.151E-06
   0.532E-04 0.390E-13 0.217E-01   -.119E-03 0.107E-14 -.113E-04   -.222E-07 -.118E-23 -.579E-01   -.374E-08 0.640E-14 0.391E-05
   0.476E-04 -.612E-12 0.217E-01   -.795E-04 0.464E-15 -.142E-03   -.222E-07 0.114E-23 -.579E-01   0.283E-08 0.617E-14 0.155E-06
   0.561E-04 -.636E-12 0.217E-01   -.149E-03 -.667E-15 -.419E-04   -.222E-07 -.151E-23 -.579E-01   0.281E-08 0.630E-14 0.391E-05
   0.433E-04 0.427E-13 0.217E-01   -.506E-04 0.590E-16 -.174E-03   -.222E-07 0.705E-24 -.579E-01   -.373E-08 0.631E-14 0.176E-06
   0.363E-04 0.426E-13 0.217E-01   -.431E-04 -.114E-14 -.376E-03   -.222E-07 -.195E-23 -.579E-01   -.381E-08 0.637E-14 0.219E-05
   0.461E-04 -.734E-12 0.217E-01   -.805E-04 0.241E-15 -.205E-03   -.222E-07 0.397E-24 -.579E-01   0.281E-08 0.612E-14 0.180E-06
   0.391E-04 -.711E-12 0.217E-01   -.729E-04 -.609E-16 -.406E-03   -.222E-07 -.233E-23 -.579E-01   0.273E-08 0.620E-14 0.219E-05
   0.418E-04 0.343E-13 0.217E-01   -.210E-04 -.639E-15 -.151E-03   -.222E-07 0.727E-24 -.579E-01   -.369E-08 0.638E-14 -.741E-06
   0.304E-04 0.354E-13 0.217E-01   0.744E-04 -.114E-14 -.285E-03   -.222E-07 0.191E-23 -.579E-01   -.367E-08 0.632E-14 -.202E-05
   0.447E-04 -.673E-12 0.217E-01   -.509E-04 0.355E-15 -.182E-03   -.222E-07 -.252E-24 -.579E-01   0.285E-08 0.617E-14 -.737E-06
   0.332E-04 -.701E-12 0.217E-01   0.445E-04 -.107E-15 -.316E-03   -.222E-07 0.681E-24 -.579E-01   0.287E-08 0.606E-14 -.201E-05
   0.412E-04 0.293E-13 0.217E-01   -.833E-05 -.126E-14 -.101E-03   -.222E-07 -.137E-23 -.579E-01   -.364E-08 0.636E-14 0.120E-05
   0.296E-04 0.275E-13 0.217E-01   0.913E-04 -.156E-14 -.219E-03   -.222E-07 -.197E-23 -.579E-01   -.361E-08 0.639E-14 -.221E-05
   0.441E-04 -.666E-12 0.217E-01   -.382E-04 -.324E-15 -.132E-03   -.222E-07 0.133E-23 -.579E-01   0.291E-08 0.619E-14 0.120E-05
   0.324E-04 -.638E-12 0.217E-01   0.614E-04 -.103E-14 -.250E-03   -.222E-07 -.810E-24 -.579E-01   0.294E-08 0.616E-14 -.221E-05
   -.102E-03 -.807E-12 0.109E-01   0.113E-03 -.110E-14 0.210E-03   0.970E-08 -.337E-23 0.253E-01   -.111E-07 0.212E-13 -.823E-05
   0.143E-04 -.103E-11 0.107E-01   0.177E-03 -.563E-15 0.686E-04   0.970E-08 0.802E-23 0.253E-01   -.109E-07 0.215E-13 -.175E-05
   -.191E-03 0.304E-11 0.109E-01   0.514E-04 -.124E-14 0.181E-03   0.970E-08 -.384E-23 0.253E-01   0.116E-07 0.222E-13 -.822E-05
   -.755E-04 0.295E-11 0.107E-01   0.115E-03 -.509E-15 0.393E-04   0.970E-08 -.538E-23 0.253E-01   0.118E-07 0.225E-13 -.174E-05
   -.773E-04 -.125E-11 0.108E-01   0.893E-04 -.125E-15 0.112E-03   0.970E-08 0.511E-23 0.253E-01   -.113E-07 0.208E-13 -.647E-05
   0.135E-04 -.102E-11 0.107E-01   0.479E-04 -.516E-15 -.770E-04   0.970E-08 -.886E-24 0.253E-01   -.111E-07 0.215E-13 -.155E-05
   -.167E-03 0.259E-11 0.108E-01   0.277E-04 -.441E-15 0.826E-04   0.970E-08 -.523E-23 0.253E-01   0.114E-07 0.221E-13 -.645E-05
   -.762E-04 0.304E-11 0.107E-01   -.137E-04 -.186E-15 -.106E-03   0.970E-08 0.385E-24 0.253E-01   0.116E-07 0.227E-13 -.153E-05
   -.169E-03 -.116E-11 0.110E-01   0.656E-04 -.808E-15 0.230E-03   0.970E-08 -.695E-24 0.253E-01   -.116E-07 0.208E-13 -.862E-05
   -.351E-03 -.101E-11 0.113E-01   -.331E-04 -.105E-14 0.450E-03   0.970E-08 0.628E-24 0.253E-01   -.121E-07 0.207E-13 -.896E-05
   -.258E-03 0.297E-11 0.110E-01   0.403E-05 -.124E-14 0.201E-03   0.970E-08 -.134E-22 0.253E-01   0.111E-07 0.220E-13 -.861E-05
   -.441E-03 0.297E-11 0.113E-01   -.946E-04 -.279E-15 0.421E-03   0.970E-08 -.699E-23 0.253E-01   0.106E-07 0.221E-13 -.894E-05
   -.168E-03 -.102E-11 0.110E-01   0.642E-04 -.122E-14 0.232E-03   0.970E-08 0.169E-23 0.253E-01   -.116E-07 0.215E-13 -.726E-05
   -.351E-03 -.109E-11 0.113E-01   -.319E-04 0.467E-17 0.444E-03   0.970E-08 -.464E-23 0.253E-01   -.121E-07 0.214E-13 -.122E-04
   -.258E-03 0.304E-11 0.110E-01   0.259E-05 -.128E-14 0.202E-03   0.970E-08 -.476E-23 0.253E-01   0.111E-07 0.222E-13 -.724E-05
   -.441E-03 0.305E-11 0.113E-01   -.934E-04 -.251E-15 0.414E-03   0.970E-08 -.106E-22 0.253E-01   0.106E-07 0.220E-13 -.122E-04
 -----------------------------------------------------------------------------------------------
   -.244E-02 0.102E-10 0.522E+00   0.101E-13 -.160E-13 -.385E-13   -.200E-06 -.482E-22 -.522E+00   -.881E-08 0.447E-12 -.105E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.92500      1.45055        -0.000000     -0.000000     -0.036422
     -5.02486      1.92500     10.15386        -0.000000      0.000000     -0.036422
      2.51243      1.92500      1.45055        -0.000000     -0.000000     -0.036422
     -2.51243      1.92500     10.15386        -0.000000      0.000000     -0.036422
     -1.25621      1.92500      3.62638        -0.000000     -0.000000     -0.036422
     -6.28107      1.92500     12.32969        -0.000000      0.000000     -0.036422
      1.25622      1.92500      3.62638        -0.000000     -0.000000     -0.036422
     -3.76864      1.92500     12.32969        -0.000000      0.000000     -0.036422
     -2.51243      1.92500      5.80220        -0.000000     -0.000000     -0.036422
     -7.53728      1.92500     14.50551        -0.000000      0.000000     -0.036422
      0.00000      1.92500      5.80220        -0.000000     -0.000000     -0.036422
     -5.02485      1.92500     14.50551        -0.000000      0.000000     -0.036422
     -3.76864      1.92500      7.97803        -0.000000      0.000000     -0.036422
     -8.79350      1.92500     16.68134        -0.000000     -0.000000     -0.036422
     -1.25621      1.92500      7.97803        -0.000000      0.000000     -0.036422
     -6.28107      1.92500     16.68134        -0.000000     -0.000000     -0.036422
      1.25622      1.92500      0.72528         0.000000      0.000000      0.036422
     -3.76864      1.92500      9.42858         0.000000     -0.000000      0.036422
      3.76865      1.92500      0.72528         0.000000      0.000000      0.036422
     -1.25621      1.92500      9.42858         0.000000      0.000000      0.036422
      0.00000      1.92500      2.90110         0.000000     -0.000000      0.036422
     -5.02486      1.92500     11.60441         0.000000     -0.000000      0.036422
      2.51243      1.92500      2.90110         0.000000     -0.000000      0.036422
     -2.51243      1.92500     11.60441         0.000000      0.000000      0.036422
     -1.25621      1.92500      5.07693         0.000000     -0.000000      0.036422
     -6.28107      1.92500     13.78023         0.000000     -0.000000      0.036422
      1.25622      1.92500      5.07693         0.000000     -0.000000      0.036422
     -3.76864      1.92500     13.78023         0.000000      0.000000      0.036422
     -2.51243      1.92500      7.25276         0.000000      0.000000      0.036422
     -7.53728      1.92500     15.95606         0.000000      0.000000      0.036422
      0.00000      1.92500      7.25276         0.000000     -0.000000      0.036422
     -5.02485      1.92500     15.95606         0.000000     -0.000000      0.036422
 -----------------------------------------------------------------------------------
    total drift:                               -0.002436      0.000000      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -284.83265994 eV

  energy  without entropy=     -284.83265994  energy(sigma->0) =     -284.83265994
  enthalpy is  TOTEN    =      -284.83244976 eV   P V=        0.00021018



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


    POTLOK:  cpu time    0.1991: real time    0.1991


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




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


    WAVPRE:  cpu time    0.0681: real time    0.0778
    FEWALD:  cpu time    0.0007: real time    0.0007
    GENKIN:  cpu time    0.0081: real time    0.0081
    ORTHCH:  cpu time    0.1717: real time    0.1717
     LOOP+:  cpu time   50.5031: real time   50.5612


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


    POTLOK:  cpu time    0.1883: real time    0.1883
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    2.7744: real time    2.7745
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2216: real time    0.2216
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    3.1966: real time    3.2018

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.1647656E-02  (-0.1081327E-01)
 number of electron     127.9999998 magnetization 
 augmentation part        3.7819899 magnetization 

 Broyden mixing:
  rms(total) = 0.29739E-01    rms(broyden)= 0.29725E-01
  rms(prec ) = 0.31875E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.22773125
  Ewald energy   TEWEN  =     -3248.35978612
  -Hartree energ DENC   =     -2357.95168432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.96724630
  PAW double counting   =     14776.92577661   -14788.63908253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.55660272
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08491805 eV

  energy without entropy =     -281.08491805  energy(sigma->0) =     -281.08491805


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




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


    POTLOK:  cpu time    0.1894: real time    0.1945
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    3.0885: real time    3.0887
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2547: real time    0.2548
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    3.5458: real time    3.5461

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.1533005E-02  (-0.3079539E-03)
 number of electron     127.9999998 magnetization 
 augmentation part        3.7870462 magnetization 

 Broyden mixing:
  rms(total) = 0.13365E-01    rms(broyden)= 0.13365E-01
  rms(prec ) = 0.14171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5796
  1.5796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.22773125
  Ewald energy   TEWEN  =     -3248.35978612
  -Hartree energ DENC   =     -2357.36391137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.91062002
  PAW double counting   =     14810.82786409   -14822.55242805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -760.07495835
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08338504 eV

  energy without entropy =     -281.08338504  energy(sigma->0) =     -281.08338504


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




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


    POTLOK:  cpu time    0.1931: real time    0.1931
    SETDIJ:  cpu time    0.0101: real time    0.0101
     EDDAV:  cpu time    3.1568: real time    3.1570
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2502: real time    0.2502
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    3.6159: real time    3.6161

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.2793144E-03  (-0.7839461E-04)
 number of electron     127.9999998 magnetization 
 augmentation part        3.7885889 magnetization 

 Broyden mixing:
  rms(total) = 0.42622E-02    rms(broyden)= 0.42615E-02
  rms(prec ) = 0.47084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4244
  1.2596  1.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.22773125
  Ewald energy   TEWEN  =     -3248.35978612
  -Hartree energ DENC   =     -2357.52280125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.90570250
  PAW double counting   =     14846.45608688   -14858.19926890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.89225358
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08310573 eV

  energy without entropy =     -281.08310573  energy(sigma->0) =     -281.08310573


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




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


    POTLOK:  cpu time    0.1996: real time    0.1997
    SETDIJ:  cpu time    0.0123: real time    0.0123
     EDDAV:  cpu time    3.1788: real time    3.1790
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2482: real time    0.2483
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    3.6447: real time    3.6450

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.4445370E-04  (-0.1326839E-04)
 number of electron     127.9999998 magnetization 
 augmentation part        3.7872081 magnetization 

 Broyden mixing:
  rms(total) = 0.20155E-02    rms(broyden)= 0.20154E-02
  rms(prec ) = 0.21749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5414
  2.3464  1.1390  1.1390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.22773125
  Ewald energy   TEWEN  =     -3248.35978612
  -Hartree energ DENC   =     -2357.88040294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.92494447
  PAW double counting   =     14856.72005918   -14868.47108993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.54600068
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08306128 eV

  energy without entropy =     -281.08306128  energy(sigma->0) =     -281.08306128


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




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


    POTLOK:  cpu time    0.1965: real time    0.1966
    SETDIJ:  cpu time    0.0098: real time    0.0098
     EDDAV:  cpu time    3.1883: real time    3.1885
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2487: real time    0.2487
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    3.6492: real time    3.6495

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.4799938E-05  (-0.2524528E-05)
 number of electron     127.9999998 magnetization 
 augmentation part        3.7874943 magnetization 

 Broyden mixing:
  rms(total) = 0.88164E-03    rms(broyden)= 0.88161E-03
  rms(prec ) = 0.92784E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6578
  2.4217  2.1026  1.0534  1.0534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.22773125
  Ewald energy   TEWEN  =     -3248.35978612
  -Hartree energ DENC   =     -2357.92839702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.92431827
  PAW double counting   =     14863.53453769   -14875.28886007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.49408396
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08305648 eV

  energy without entropy =     -281.08305648  energy(sigma->0) =     -281.08305648


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




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


    POTLOK:  cpu time    0.1949: real time    0.1949
    SETDIJ:  cpu time    0.0100: real time    0.0100
     EDDAV:  cpu time    2.2395: real time    2.2396
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    2.4446: real time    2.4447

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3543046E-06  (-0.2444523E-06)
 number of electron     127.9999998 magnetization 
 augmentation part        3.7874943 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.22773125
  Ewald energy   TEWEN  =     -3248.35978612
  -Hartree energ DENC   =     -2357.97587985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       453.92699477
  PAW double counting   =     14862.70757860   -14874.46160672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.44957224
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.08305683 eV

  energy without entropy =     -281.08305683  energy(sigma->0) =     -281.08305683


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -30.1042       2 -30.1042       3 -30.1042       4 -30.1042       5 -30.1042
       6 -30.1043       7 -30.1042       8 -30.1043       9 -30.1042      10 -30.1043
      11 -30.1042      12 -30.1042      13 -30.1042      14 -30.1042      15 -30.1042
      16 -30.1042      17 -66.0104      18 -66.0104      19 -66.0104      20 -66.0104
      21 -66.0104      22 -66.0104      23 -66.0104      24 -66.0104      25 -66.0104
      26 -66.0104      27 -66.0104      28 -66.0104      29 -66.0103      30 -66.0104
      31 -66.0103      32 -66.0104
 
 
 
 E-fermi :   1.6582     XC(G=0):  -9.0697     alpha+bet : -9.4263

 Fermi energy:         1.6581696497

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4942      2.00000
      2     -16.1943      2.00000
      3     -16.1943      2.00000
      4     -15.3374      2.00000
      5     -15.3374      2.00000
      6     -14.1344      2.00000
      7     -14.1344      2.00000
      8     -13.5235      2.00000
      9     -13.5235      2.00000
     10     -13.4637      2.00000
     11     -13.4637      2.00000
     12     -13.4637      2.00000
     13     -13.4637      2.00000
     14     -13.4006      2.00000
     15     -13.4005      2.00000
     16     -13.3970      2.00000
     17      -7.7257      2.00000
     18      -7.7257      2.00000
     19      -7.7219      2.00000
     20      -7.2228      2.00000
     21      -7.2228      2.00000
     22      -7.2228      2.00000
     23      -7.2228      2.00000
     24      -6.4871      2.00000
     25      -6.4871      2.00000
     26      -6.4270      2.00000
     27      -6.4270      2.00000
     28      -4.6994      2.00000
     29      -4.6994      2.00000
     30      -3.9226      2.00000
     31      -3.9226      2.00000
     32      -3.6839      2.00000
     33      -3.6839      2.00000
     34      -3.6839      2.00000
     35      -3.6839      2.00000
     36      -3.5407      2.00000
     37      -3.1536      2.00000
     38      -3.1536      2.00000
     39      -2.9484      2.00000
     40      -2.9370      2.00000
     41      -2.9370      2.00000
     42      -2.6335      2.00000
     43      -2.6335      2.00000
     44      -2.0442      2.00000
     45      -2.0442      2.00000
     46      -1.7743      2.00000
     47      -1.7743      2.00000
     48      -1.3480      2.00000
     49      -1.3480      2.00000
     50      -0.7064      2.00000
     51      -0.7064      2.00000
     52      -0.4657      2.00000
     53      -0.4657      2.00000
     54      -0.1651      2.00000
     55      -0.1477      2.00000
     56       0.3650      2.00000
     57       0.3650      2.00000
     58       0.4480      2.00000
     59       0.4481      2.00000
     60       0.4481      2.00000
     61       0.4481      2.00000
     62       0.5356      2.00000
     63       0.5364      2.00000
     64       0.5364      2.00000
     65       5.7602      0.00000
     66       6.2864      0.00000
     67       6.2864      0.00000
     68       6.6400      0.00000
     69       6.6400      0.00000
     70       6.6492      0.00000
     71       7.0088      0.00000
     72       7.0088      0.00000
     73       7.0088      0.00000
     74       7.0088      0.00000
     75       7.4081      0.00000
     76       7.4081      0.00000
     77       7.6498      0.00000
     78       7.6498      0.00000
     79       8.0974      0.00000
     80       8.0974      0.00000
     81       9.5211      0.00000
     82       9.5211      0.00000
     83      10.4871      0.00000
     84      10.4964      0.00000

 k-point     2 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -15.6152      2.00000
      2     -15.6152      2.00000
      3     -15.3385      2.00000
      4     -15.3385      2.00000
      5     -15.3385      2.00000
      6     -15.3385      2.00000
      7     -14.5614      2.00000
      8     -14.5614      2.00000
      9     -14.5614      2.00000
     10     -14.5614      2.00000
     11     -13.5214      2.00000
     12     -13.5214      2.00000
     13     -13.5214      2.00000
     14     -13.5214      2.00000
     15     -12.9349      2.00000
     16     -12.9349      2.00000
     17      -7.0183      2.00000
     18      -7.0183      2.00000
     19      -6.4262      2.00000
     20      -6.4262      2.00000
     21      -6.4262      2.00000
     22      -6.4262      2.00000
     23      -5.3962      2.00000
     24      -5.3962      2.00000
     25      -5.2936      2.00000
     26      -5.2936      2.00000
     27      -5.2936      2.00000
     28      -5.2936      2.00000
     29      -4.7031      2.00000
     30      -4.7031      2.00000
     31      -4.7031      2.00000
     32      -4.7031      2.00000
     33      -3.9309      2.00000
     34      -3.9309      2.00000
     35      -3.9309      2.00000
     36      -3.9309      2.00000
     37      -3.0048      2.00000
     38      -3.0048      2.00000
     39      -3.0048      2.00000
     40      -3.0048      2.00000
     41      -2.9910      2.00000
     42      -2.9910      2.00000
     43      -2.4035      2.00000
     44      -2.4035      2.00000
     45      -2.0445      2.00000
     46      -2.0445      2.00000
     47      -2.0445      2.00000
     48      -2.0445      2.00000
     49      -1.7626      2.00000
     50      -1.7626      2.00000
     51      -1.7625      2.00000
     52      -1.7625      2.00000
     53      -1.7538      2.00000
     54      -1.7538      2.00000
     55      -1.0293      2.00000
     56      -1.0293      2.00000
     57      -1.0293      2.00000
     58      -1.0293      2.00000
     59       0.3650      2.00000
     60       0.3650      2.00000
     61       0.3650      2.00000
     62       0.3650      2.00000
     63       1.2004      2.00000
     64       1.2004      2.00000
     65       6.4754      0.00000
     66       6.4754      0.00000
     67       7.2499      0.00000
     68       7.2499      0.00000
     69       7.4119      0.00000
     70       7.4119      0.00000
     71       7.4119      0.00000
     72       7.4119      0.00000
     73       7.6495      0.00000
     74       7.6495      0.00000
     75       7.6495      0.00000
     76       7.6495      0.00000
     77       9.0143      0.00000
     78       9.0143      0.00000
     79       9.0143      0.00000
     80       9.0143      0.00000
     81       9.1582      0.00000
     82       9.1582      0.00000
     83       9.1582      0.00000
     84       9.1582      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -16.4076      2.00000
      2     -16.1111      2.00000
      3     -16.1111      2.00000
      4     -15.2643      2.00000
      5     -15.2643      2.00000
      6     -14.0781      2.00000
      7     -14.0781      2.00000
      8     -13.4757      2.00000
      9     -13.4757      2.00000
     10     -13.4184      2.00000
     11     -13.4184      2.00000
     12     -13.4184      2.00000
     13     -13.4184      2.00000
     14     -13.3579      2.00000
     15     -13.3578      2.00000
     16     -13.3543      2.00000
     17      -7.6415      2.00000
     18      -7.6415      2.00000
     19      -7.6378      2.00000
     20      -7.1474      2.00000
     21      -7.1474      2.00000
     22      -7.1474      2.00000
     23      -7.1474      2.00000
     24      -6.4168      2.00000
     25      -6.4168      2.00000
     26      -6.3667      2.00000
     27      -6.3666      2.00000
     28      -4.6500      2.00000
     29      -4.6500      2.00000
     30      -4.5150      2.00000
     31      -4.1042      2.00000
     32      -4.1042      2.00000
     33      -3.8710      2.00000
     34      -3.8709      2.00000
     35      -3.6545      2.00000
     36      -3.6545      2.00000
     37      -3.6545      2.00000
     38      -3.6545      2.00000
     39      -2.9337      2.00000
     40      -2.9224      2.00000
     41      -2.9224      2.00000
     42      -2.9150      2.00000
     43      -2.9150      2.00000
     44      -2.6195      2.00000
     45      -2.6195      2.00000
     46      -1.7619      2.00000
     47      -1.7619      2.00000
     48      -1.3177      2.00000
     49      -1.3177      2.00000
     50      -1.1693      2.00000
     51      -1.1693      2.00000
     52      -0.6967      2.00000
     53      -0.6966      2.00000
     54      -0.2346      2.00000
     55      -0.2346      2.00000
     56      -0.1571      2.00000
     57      -0.1397      2.00000
     58      -0.1132      2.00000
     59      -0.1132      2.00000
     60      -0.1132      2.00000
     61      -0.1132      2.00000
     62       0.0201      2.00000
     63       0.0207      2.00000
     64       0.0207      2.00000
     65       5.3450      0.00000
     66       5.3450      0.00000
     67       5.3541      0.00000
     68       5.8551      0.00000
     69       5.8551      0.00000
     70       5.8551      0.00000
     71       5.8551      0.00000
     72       6.4285      0.00000
     73       6.4285      0.00000
     74       6.9355      0.00000
     75       6.9355      0.00000
     76       9.2197      0.00000
     77       9.2197      0.00000
     78       9.7452      0.00000
     79       9.8199      0.00000
     80       9.8199      0.00000
     81      11.2486      0.00000
     82      11.2563      0.00000
     83      11.2866      0.00000
     84      11.3645      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -15.5386      2.00000
      2     -15.5386      2.00000
      3     -15.2654      2.00000
      4     -15.2654      2.00000
      5     -15.2654      2.00000
      6     -15.2654      2.00000
      7     -14.4983      2.00000
      8     -14.4983      2.00000
      9     -14.4983      2.00000
     10     -14.4983      2.00000
     11     -13.4736      2.00000
     12     -13.4736      2.00000
     13     -13.4736      2.00000
     14     -13.4736      2.00000
     15     -12.8979      2.00000
     16     -12.8979      2.00000
     17      -6.9542      2.00000
     18      -6.9542      2.00000
     19      -6.3658      2.00000
     20      -6.3658      2.00000
     21      -6.3658      2.00000
     22      -6.3658      2.00000
     23      -5.3366      2.00000
     24      -5.3366      2.00000
     25      -5.2358      2.00000
     26      -5.2358      2.00000
     27      -5.2358      2.00000
     28      -5.2358      2.00000
     29      -4.6537      2.00000
     30      -4.6537      2.00000
     31      -4.6537      2.00000
     32      -4.6537      2.00000
     33      -3.8793      2.00000
     34      -3.8793      2.00000
     35      -3.8793      2.00000
     36      -3.8793      2.00000
     37      -3.3028      2.00000
     38      -3.3028      2.00000
     39      -2.9783      2.00000
     40      -2.9783      2.00000
     41      -2.9783      2.00000
     42      -2.9783      2.00000
     43      -2.9469      2.00000
     44      -2.9469      2.00000
     45      -2.9153      2.00000
     46      -2.9153      2.00000
     47      -2.9153      2.00000
     48      -2.9153      2.00000
     49      -1.8073      2.00000
     50      -1.8073      2.00000
     51      -1.8073      2.00000
     52      -1.8073      2.00000
     53      -1.7502      2.00000
     54      -1.7502      2.00000
     55      -1.7502      2.00000
     56      -1.7502      2.00000
     57      -1.7359      2.00000
     58      -1.7359      2.00000
     59      -0.2343      2.00000
     60      -0.2343      2.00000
     61      -0.2343      2.00000
     62      -0.2342      2.00000
     63       0.7737      2.00000
     64       0.7737      2.00000
     65       5.4233      0.00000
     66       5.4233      0.00000
     67       6.4323      0.00000
     68       6.4323      0.00000
     69       6.4323      0.00000
     70       6.4323      0.00000
     71       8.0399      0.00000
     72       8.0399      0.00000
     73       8.0399      0.00000
     74       8.0399      0.00000
     75       9.2163      0.00000
     76       9.2163      0.00000
     77       9.2163      0.00000
     78       9.2163      0.00000
     79       9.5913      0.00000
     80       9.5913      0.00000
     81      11.7265      0.00000
     82      11.7265      0.00000
     83      11.7265      0.00000
     84      11.7265      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
  6.454   9.827  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  9.827  14.959  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -2.179  -0.000  -0.000  -3.703  -0.000  -0.000
 -0.000  -0.000  -0.000  -2.181   0.000  -0.000  -3.711   0.000
  0.000   0.000  -0.000   0.000  -2.181  -0.000   0.000  -3.711
 -0.000  -0.000  -3.703  -0.000  -0.000  -6.095  -0.000  -0.000
 -0.000  -0.000  -0.000  -3.711   0.000  -0.000  -6.114   0.000
  0.000   0.000  -0.000   0.000  -3.711  -0.000   0.000  -6.114
 total augmentation occupancy for first ion, spin component:           1
  4.215  -1.231  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -1.231   0.388  -0.000   0.001   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   1.609  -0.000  -0.000  -0.393   0.000  -0.000
 -0.000   0.001  -0.000   4.925   0.000   0.000  -1.484  -0.000
 -0.000   0.000  -0.000   0.000   4.938  -0.000  -0.000  -1.487
  0.000   0.000  -0.393   0.000  -0.000   0.097   0.000   0.000
  0.000  -0.000   0.000  -1.484  -0.000   0.000   0.463   0.000
  0.000  -0.000  -0.000  -0.000  -1.487   0.000   0.000   0.463


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


    CHARGE:  cpu time    0.2469: real time    0.2469
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    1.2081: real time    1.2082
    STRESS:  cpu time    1.7966: real time    1.7968
    FORCOR:  cpu time    0.2288: real time    0.2288
    FORHAR:  cpu time    0.0838: real time    0.0838
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -3.75913

 E6    (eV) :    -2.6759
 E8    (eV) :    -1.0832
 % E8        : 28.81
    FORVDW:  cpu time    0.1011: real time    0.1011

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.22773   271.22773   271.22773
  Ewald    1103.49014 -5451.68237  1099.81251    -0.00000     0.00000     0.00050
  Hartree  1896.40371 -1434.76447  1896.36579     0.00000    -0.00000     0.00003
  E(xc)    -505.45030  -520.29065  -505.43298     0.00000    -0.00000     0.00000
  Local   -4588.79564  5049.01150 -4584.58616     0.00000     0.00000    -0.00054
  n-local  -242.16735  -240.96975  -242.06772    -0.00000    -0.00000     0.00005
  augment    17.37104    20.22670    17.34628    -0.00000     0.00000     0.00011
  Kinetic  2050.29921  2312.12194  2048.72974    -0.00000    -0.00000    -0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.78492    -4.37641    -3.78462    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.40639     0.50422    -2.38943     0.00000     0.00000    -0.00000
  in kB      -6.70882     2.40524   -11.39816     0.00000     0.00000    -0.00000
  external pressure =       -5.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      335.87
      direct lattice vectors                 reciprocal lattice vectors
     5.018828723 -0.000000000 -0.000000003     0.199249677  0.000000000  0.115078155
    -0.000000000  3.850615777  0.000000000     0.000000000  0.259698723  0.000000000
   -10.037650789  0.000000000 17.379481584     0.000000000  0.000000000  0.057539116

  length of vectors
     5.018828723  3.850615777 20.069898193     0.230094362  0.259698723  0.057539116


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E-04 0.505E-13 -.371E-02   -.495E-04 -.157E-14 0.395E-01   -.184E-07 0.276E-24 -.481E-01   0.227E-08 -.889E-15 0.392E-05
   0.533E-04 0.378E-13 -.373E-02   -.119E-03 -.100E-15 0.396E-01   -.184E-07 0.174E-24 -.481E-01   0.218E-08 0.958E-14 0.522E-05
   0.476E-04 -.357E-12 -.371E-02   -.794E-04 0.673E-15 0.395E-01   -.184E-07 -.295E-24 -.481E-01   0.221E-08 -.454E-14 0.392E-05
   0.562E-04 -.305E-12 -.372E-02   -.149E-03 0.577E-15 0.396E-01   -.184E-07 0.611E-24 -.481E-01   0.212E-08 0.175E-13 0.522E-05
   0.433E-04 0.581E-13 -.371E-02   -.505E-04 -.667E-15 0.395E-01   -.184E-07 0.759E-24 -.481E-01   0.229E-08 -.294E-15 0.406E-05
   0.362E-04 0.410E-13 -.369E-02   -.428E-04 -.118E-14 0.393E-01   -.184E-07 -.123E-24 -.481E-01   0.240E-08 0.170E-13 0.472E-05
   0.461E-04 -.359E-12 -.371E-02   -.804E-04 -.403E-15 0.394E-01   -.184E-07 -.179E-24 -.481E-01   0.223E-08 -.109E-14 0.406E-05
   0.390E-04 -.360E-12 -.369E-02   -.728E-04 0.224E-15 0.392E-01   -.184E-07 0.272E-24 -.481E-01   0.233E-08 0.143E-13 0.472E-05
   0.418E-04 0.418E-13 -.371E-02   -.208E-04 -.629E-15 0.395E-01   -.184E-07 -.875E-25 -.481E-01   0.229E-08 0.249E-14 0.404E-05
   0.302E-04 0.450E-13 -.369E-02   0.751E-04 -.114E-14 0.394E-01   -.184E-07 -.189E-25 -.481E-01   0.241E-08 0.111E-13 0.364E-05
   0.447E-04 -.309E-12 -.371E-02   -.507E-04 -.499E-15 0.395E-01   -.184E-07 0.147E-24 -.481E-01   0.223E-08 0.951E-15 0.404E-05
   0.331E-04 -.393E-12 -.369E-02   0.451E-04 0.780E-15 0.393E-01   -.184E-07 -.164E-25 -.481E-01   0.235E-08 0.101E-13 0.364E-05
   0.412E-04 0.408E-13 -.371E-02   -.805E-05 -.426E-15 0.396E-01   -.184E-07 -.491E-24 -.481E-01   0.231E-08 0.539E-14 0.462E-05
   0.294E-04 0.461E-13 -.370E-02   0.921E-04 -.107E-14 0.394E-01   -.184E-07 -.195E-23 -.481E-01   0.244E-08 0.426E-14 0.342E-05
   0.441E-04 -.435E-12 -.371E-02   -.380E-04 0.145E-15 0.395E-01   -.184E-07 -.122E-24 -.481E-01   0.225E-08 0.791E-14 0.462E-05
   0.323E-04 -.333E-12 -.370E-02   0.621E-04 0.310E-15 0.394E-01   -.184E-07 0.593E-25 -.481E-01   0.237E-08 0.427E-14 0.342E-05
   -.101E-03 -.126E-11 0.352E-01   0.113E-03 0.214E-14 -.394E-01   0.634E-08 0.823E-25 0.166E-01   0.325E-08 0.464E-15 -.333E-04
   0.143E-04 -.103E-11 0.350E-01   0.177E-03 0.423E-15 -.396E-01   0.634E-08 0.233E-24 0.166E-01   0.270E-08 0.205E-13 -.310E-04
   -.191E-03 0.302E-11 0.352E-01   0.513E-04 0.205E-14 -.395E-01   0.634E-08 0.259E-24 0.166E-01   0.393E-08 -.524E-14 -.333E-04
   -.753E-04 0.351E-11 0.350E-01   0.115E-03 0.292E-15 -.396E-01   0.634E-08 0.127E-24 0.166E-01   0.338E-08 0.398E-13 -.310E-04
   -.771E-04 -.127E-11 0.351E-01   0.893E-04 0.219E-14 -.395E-01   0.634E-08 -.350E-25 0.166E-01   0.317E-08 0.850E-14 -.327E-04
   0.136E-04 -.102E-11 0.350E-01   0.478E-04 0.218E-14 -.397E-01   0.634E-08 -.158E-24 0.166E-01   0.282E-08 0.350E-13 -.311E-04
   -.167E-03 0.300E-11 0.351E-01   0.275E-04 0.339E-15 -.396E-01   0.634E-08 0.190E-24 0.166E-01   0.385E-08 -.920E-14 -.327E-04
   -.761E-04 0.252E-11 0.350E-01   -.140E-04 0.925E-15 -.398E-01   0.634E-08 -.148E-25 0.166E-01   0.350E-08 0.659E-13 -.311E-04
   -.168E-03 -.787E-12 0.353E-01   0.655E-04 0.129E-14 -.394E-01   0.634E-08 0.519E-25 0.166E-01   0.358E-08 0.880E-14 -.329E-04
   -.351E-03 -.104E-11 0.356E-01   -.337E-04 0.199E-14 -.392E-01   0.634E-08 0.273E-24 0.166E-01   0.447E-08 0.389E-13 -.330E-04
   -.258E-03 0.350E-11 0.353E-01   0.372E-05 0.479E-15 -.395E-01   0.634E-08 -.422E-25 0.166E-01   0.426E-08 -.307E-14 -.329E-04
   -.440E-03 0.353E-11 0.356E-01   -.954E-04 -.151E-15 -.392E-01   0.634E-08 0.105E-24 0.166E-01   0.515E-08 0.305E-13 -.330E-04
   -.168E-03 -.112E-11 0.353E-01   0.640E-04 0.181E-14 -.394E-01   0.634E-08 0.191E-24 0.166E-01   0.355E-08 0.235E-13 -.323E-04
   -.351E-03 -.102E-11 0.356E-01   -.325E-04 0.224E-14 -.392E-01   0.634E-08 0.345E-24 0.166E-01   0.440E-08 0.231E-13 -.340E-04
   -.258E-03 0.253E-11 0.353E-01   0.227E-05 0.181E-14 -.394E-01   0.634E-08 -.379E-25 0.166E-01   0.423E-08 0.178E-13 -.323E-04
   -.440E-03 0.255E-11 0.356E-01   -.942E-04 0.916E-15 -.392E-01   0.634E-08 0.182E-24 0.166E-01   0.508E-08 0.249E-13 -.340E-04
 -----------------------------------------------------------------------------------------------
   -.243E-02 0.131E-10 0.505E+00   -.193E-13 0.160E-13 -.139E-13   -.193E-06 0.767E-24 -.504E+00   0.980E-07 0.418E-12 -.454E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.92531      1.44794        -0.000000     -0.000000     -0.012312
     -5.01882      1.92531     10.13768        -0.000000     -0.000000     -0.012312
      2.50942      1.92531      1.44794        -0.000000     -0.000000     -0.012312
     -2.50941      1.92531     10.13768        -0.000000     -0.000000     -0.012312
     -1.25471      1.92531      3.62037        -0.000000     -0.000000     -0.012312
     -6.27353      1.92531     12.31012        -0.000000     -0.000000     -0.012312
      1.25471      1.92531      3.62037        -0.000000     -0.000000     -0.012312
     -3.76412      1.92531     12.31012        -0.000000      0.000000     -0.012312
     -2.50941      1.92531      5.79281        -0.000000     -0.000000     -0.012312
     -7.52824      1.92531     14.48255        -0.000000     -0.000000     -0.012312
      0.00000      1.92531      5.79281        -0.000000     -0.000000     -0.012312
     -5.01882      1.92531     14.48255        -0.000000     -0.000000     -0.012312
     -3.76412      1.92531      7.96524        -0.000000     -0.000000     -0.012312
     -8.78294      1.92531     16.65499        -0.000000     -0.000000     -0.012312
     -1.25470      1.92531      7.96524        -0.000000     -0.000000     -0.012312
     -6.27353      1.92531     16.65499        -0.000000     -0.000000     -0.012312
      1.25471      1.92531      0.72450         0.000000     -0.000000      0.012312
     -3.76412      1.92531      9.41424         0.000000      0.000000      0.012312
      3.76412      1.92531      0.72450         0.000000      0.000000      0.012312
     -1.25470      1.92531      9.41424         0.000000      0.000000      0.012312
      0.00000      1.92531      2.89693         0.000000     -0.000000      0.012312
     -5.01882      1.92531     11.58667         0.000000     -0.000000      0.012312
      2.50942      1.92531      2.89693         0.000000     -0.000000      0.012312
     -2.50941      1.92531     11.58667         0.000000      0.000000      0.012312
     -1.25471      1.92531      5.06937         0.000000     -0.000000      0.012312
     -6.27353      1.92531     13.75911         0.000000     -0.000000      0.012312
      1.25471      1.92531      5.06937         0.000000      0.000000      0.012312
     -3.76412      1.92531     13.75911         0.000000      0.000000      0.012312
     -2.50941      1.92531      7.24180         0.000000      0.000000      0.012312
     -7.52824      1.92531     15.93154         0.000000      0.000000      0.012312
      0.00000      1.92531      7.24180         0.000000      0.000000      0.012312
     -5.01882      1.92531     15.93154         0.000000     -0.000000      0.012312
 -----------------------------------------------------------------------------------
    total drift:                               -0.002430      0.000000      0.000171


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -284.84218627 eV

  energy  without entropy=     -284.84218627  energy(sigma->0) =     -284.84218627
  enthalpy is  TOTEN    =      -284.84197664 eV   P V=        0.00020963

 d Force = 0.2735981E-03[ 0.138E-03, 0.409E-03]  d Energy = 0.9526873E-02-0.925E-02
 d Force =-0.2204242E-03[-0.443E-03, 0.218E-05]  d Ewald  =-0.3898409E+01 0.390E+01


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


    POTLOK:  cpu time    0.2936: real time    0.2936


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


 Steepest descent step on ions:
 trial-energy change:   -0.009527  1 .order   -0.009481   -0.013330   -0.005632
  (g-gl).g = 0.133E-01      g.g   = 0.133E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.410E-03   g(Stress)= 0.129E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.69019  (harmonic =   1.73161) maximal distance =0.00059397
 next E    =  -284.843935   (d E  =  -0.01149)


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


    WAVPRE:  cpu time    0.0695: real time    0.0695
    FEWALD:  cpu time    0.0025: real time    0.0025
    GENKIN:  cpu time    0.0046: real time    0.0046
    ORTHCH:  cpu time    0.2299: real time    0.2299
     LOOP+:  cpu time   24.4259: real time   24.4325


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


    POTLOK:  cpu time    0.2092: real time    0.2095
    SETDIJ:  cpu time    0.0091: real time    0.0091
     EDDAV:  cpu time    3.2986: real time    3.2991
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2586: real time    0.2586
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    3.7814: real time    3.7822

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.3774060E-02  (-0.5176041E-02)
 number of electron     127.9999997 magnetization 
 augmentation part        3.7891649 magnetization 

 Broyden mixing:
  rms(total) = 0.20558E-01    rms(broyden)= 0.20549E-01
  rms(prec ) = 0.22039E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71569013
  Ewald energy   TEWEN  =     -3245.64937703
  -Hartree energ DENC   =     -2361.76633357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       454.19290384
  PAW double counting   =     14862.37102151   -14874.12494164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.11972916
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.07928242 eV

  energy without entropy =     -281.07928242  energy(sigma->0) =     -281.07928242


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




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


    POTLOK:  cpu time    0.2005: real time    0.2005
    SETDIJ:  cpu time    0.0100: real time    0.0100
     EDDAV:  cpu time    3.9844: real time    3.9850
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.3417: real time    0.3417
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    4.5462: real time    4.5469

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.7303290E-03  (-0.1469712E-03)
 number of electron     127.9999997 magnetization 
 augmentation part        3.7926448 magnetization 

 Broyden mixing:
  rms(total) = 0.92507E-02    rms(broyden)= 0.92505E-02
  rms(prec ) = 0.98109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5817
  1.5817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71569013
  Ewald energy   TEWEN  =     -3245.64937703
  -Hartree energ DENC   =     -2361.36287484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       454.15388762
  PAW double counting   =     14885.89798914   -14897.65974966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.47560095
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.07855209 eV

  energy without entropy =     -281.07855209  energy(sigma->0) =     -281.07855209


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




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


    POTLOK:  cpu time    0.2704: real time    0.2704
    SETDIJ:  cpu time    0.0161: real time    0.0161
     EDDAV:  cpu time    4.8141: real time    4.8146
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.4235: real time    0.4235
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    5.5324: real time    5.5331

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.1311194E-03  (-0.3787815E-04)
 number of electron     127.9999997 magnetization 
 augmentation part        3.7937213 magnetization 

 Broyden mixing:
  rms(total) = 0.29463E-02    rms(broyden)= 0.29458E-02
  rms(prec ) = 0.32562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4223
  1.2601  1.5845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71569013
  Ewald energy   TEWEN  =     -3245.64937703
  -Hartree energ DENC   =     -2361.47323982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       454.15044611
  PAW double counting   =     14910.66916256   -14922.44384359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.34874283
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.07842097 eV

  energy without entropy =     -281.07842097  energy(sigma->0) =     -281.07842097


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




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


    POTLOK:  cpu time    0.3171: real time    0.3171
    SETDIJ:  cpu time    0.0171: real time    0.0171
     EDDAV:  cpu time    4.5701: real time    4.5708
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.3440: real time    0.3532
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    5.2556: real time    5.2655

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.2021615E-04  (-0.6371198E-05)
 number of electron     127.9999997 magnetization 
 augmentation part        3.7927654 magnetization 

 Broyden mixing:
  rms(total) = 0.13983E-02    rms(broyden)= 0.13983E-02
  rms(prec ) = 0.15095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  2.3461  1.1387  1.1387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71569013
  Ewald energy   TEWEN  =     -3245.64937703
  -Hartree energ DENC   =     -2361.72079613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       454.16378290
  PAW double counting   =     14917.72959478   -14929.50967963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.10909928
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.07840075 eV

  energy without entropy =     -281.07840075  energy(sigma->0) =     -281.07840075


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




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


    POTLOK:  cpu time    0.2589: real time    0.2591
    SETDIJ:  cpu time    0.0142: real time    0.0142
     EDDAV:  cpu time    4.3814: real time    4.3820
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.3322: real time    0.3323
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    4.9939: real time    4.9946

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1431143E-05  (-0.1212166E-05)
 number of electron     127.9999997 magnetization 
 augmentation part        3.7929613 magnetization 

 Broyden mixing:
  rms(total) = 0.61142E-03    rms(broyden)= 0.61140E-03
  rms(prec ) = 0.64367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6579
  2.4233  2.0999  1.0542  1.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71569013
  Ewald energy   TEWEN  =     -3245.64937703
  -Hartree energ DENC   =     -2361.75517608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       454.16340015
  PAW double counting   =     14922.49400313   -14934.27639409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.07202904
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.07839932 eV

  energy without entropy =     -281.07839932  energy(sigma->0) =     -281.07839932


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




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


    POTLOK:  cpu time    0.2570: real time    0.2570
    SETDIJ:  cpu time    0.0140: real time    0.0140
     EDDAV:  cpu time    2.8764: real time    2.8770
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    3.1476: real time    3.1482

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.3323294E-06  (-0.1155113E-06)
 number of electron     127.9999997 magnetization 
 augmentation part        3.7929613 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       271.71569013
  Ewald energy   TEWEN  =     -3245.64937703
  -Hartree energ DENC   =     -2361.78834855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       454.16527125
  PAW double counting   =     14921.92505354   -14933.70724233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -759.04093016
  atomic energy  EATOM  =      5371.30148350
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -281.07839965 eV

  energy without entropy =     -281.07839965  energy(sigma->0) =     -281.07839965


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -30.0835       2 -30.0835       3 -30.0835       4 -30.0835       5 -30.0835
       6 -30.0836       7 -30.0835       8 -30.0835       9 -30.0835      10 -30.0835
      11 -30.0835      12 -30.0835      13 -30.0835      14 -30.0835      15 -30.0835
      16 -30.0835      17 -65.9966      18 -65.9966      19 -65.9966      20 -65.9966
      21 -65.9966      22 -65.9966      23 -65.9966      24 -65.9966      25 -65.9966
      26 -65.9966      27 -65.9966      28 -65.9966      29 -65.9966      30 -65.9966
      31 -65.9966      32 -65.9966
 
 
 
 E-fermi :   1.6821     XC(G=0):  -9.0741     alpha+bet : -9.4433

 Fermi energy:         1.6821097943

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5009      2.00000
      2     -16.2002      2.00000
      3     -16.2002      2.00000
      4     -15.3410      2.00000
      5     -15.3410      2.00000
      6     -14.1340      2.00000
      7     -14.1340      2.00000
      8     -13.5233      2.00000
      9     -13.5233      2.00000
     10     -13.4631      2.00000
     11     -13.4631      2.00000
     12     -13.4631      2.00000
     13     -13.4631      2.00000
     14     -13.3996      2.00000
     15     -13.3996      2.00000
     16     -13.3934      2.00000
     17      -7.7275      2.00000
     18      -7.7275      2.00000
     19      -7.7213      2.00000
     20      -7.2234      2.00000
     21      -7.2234      2.00000
     22      -7.2233      2.00000
     23      -7.2233      2.00000
     24      -6.4822      2.00000
     25      -6.4822      2.00000
     26      -6.4262      2.00000
     27      -6.4262      2.00000
     28      -4.6933      2.00000
     29      -4.6933      2.00000
     30      -3.9108      2.00000
     31      -3.9108      2.00000
     32      -3.6764      2.00000
     33      -3.6764      2.00000
     34      -3.6764      2.00000
     35      -3.6764      2.00000
     36      -3.5464      2.00000
     37      -3.1582      2.00000
     38      -3.1582      2.00000
     39      -2.9478      2.00000
     40      -2.9284      2.00000
     41      -2.9284      2.00000
     42      -2.6321      2.00000
     43      -2.6321      2.00000
     44      -2.0458      2.00000
     45      -2.0458      2.00000
     46      -1.7708      2.00000
     47      -1.7708      2.00000
     48      -1.3306      2.00000
     49      -1.3306      2.00000
     50      -0.7003      2.00000
     51      -0.7003      2.00000
     52      -0.4626      2.00000
     53      -0.4626      2.00000
     54      -0.1577      2.00000
     55      -0.1280      2.00000
     56       0.3707      2.00000
     57       0.3707      2.00000
     58       0.4543      2.00000
     59       0.4543      2.00000
     60       0.4543      2.00000
     61       0.4543      2.00000
     62       0.5419      2.00000
     63       0.5433      2.00000
     64       0.5433      2.00000
     65       5.7688      0.00000
     66       6.2954      0.00000
     67       6.2954      0.00000
     68       6.6531      0.00000
     69       6.6531      0.00000
     70       6.6687      0.00000
     71       7.0243      0.00000
     72       7.0243      0.00000
     73       7.0243      0.00000
     74       7.0243      0.00000
     75       7.4262      0.00000
     76       7.4262      0.00000
     77       7.6617      0.00000
     78       7.6617      0.00000
     79       8.1216      0.00000
     80       8.1216      0.00000
     81       9.5420      0.00000
     82       9.5420      0.00000
     83      10.5192      0.00000
     84      10.5353      0.00000

 k-point     2 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -15.6203      2.00000
      2     -15.6203      2.00000
      3     -15.3429      2.00000
      4     -15.3429      2.00000
      5     -15.3429      2.00000
      6     -15.3429      2.00000
      7     -14.5635      2.00000
      8     -14.5635      2.00000
      9     -14.5635      2.00000
     10     -14.5635      2.00000
     11     -13.5197      2.00000
     12     -13.5197      2.00000
     13     -13.5197      2.00000
     14     -13.5197      2.00000
     15     -12.9304      2.00000
     16     -12.9304      2.00000
     17      -7.0195      2.00000
     18      -7.0195      2.00000
     19      -6.4250      2.00000
     20      -6.4250      2.00000
     21      -6.4250      2.00000
     22      -6.4250      2.00000
     23      -5.3944      2.00000
     24      -5.3944      2.00000
     25      -5.2900      2.00000
     26      -5.2900      2.00000
     27      -5.2900      2.00000
     28      -5.2900      2.00000
     29      -4.6994      2.00000
     30      -4.6994      2.00000
     31      -4.6994      2.00000
     32      -4.6994      2.00000
     33      -3.9249      2.00000
     34      -3.9249      2.00000
     35      -3.9249      2.00000
     36      -3.9249      2.00000
     37      -2.9964      2.00000
     38      -2.9964      2.00000
     39      -2.9964      2.00000
     40      -2.9964      2.00000
     41      -2.9841      2.00000
     42      -2.9841      2.00000
     43      -2.4063      2.00000
     44      -2.4063      2.00000
     45      -2.0462      2.00000
     46      -2.0462      2.00000
     47      -2.0462      2.00000
     48      -2.0462      2.00000
     49      -1.7508      2.00000
     50      -1.7508      2.00000
     51      -1.7508      2.00000
     52      -1.7508      2.00000
     53      -1.7409      2.00000
     54      -1.7409      2.00000
     55      -1.0279      2.00000
     56      -1.0279      2.00000
     57      -1.0279      2.00000
     58      -1.0279      2.00000
     59       0.3708      2.00000
     60       0.3708      2.00000
     61       0.3708      2.00000
     62       0.3708      2.00000
     63       1.2091      2.00000
     64       1.2091      2.00000
     65       6.4937      0.00000
     66       6.4937      0.00000
     67       7.2598      0.00000
     68       7.2598      0.00000
     69       7.4326      0.00000
     70       7.4326      0.00000
     71       7.4327      0.00000
     72       7.4327      0.00000
     73       7.6612      0.00000
     74       7.6612      0.00000
     75       7.6612      0.00000
     76       7.6612      0.00000
     77       9.0294      0.00000
     78       9.0294      0.00000
     79       9.0294      0.00000
     80       9.0294      0.00000
     81       9.1829      0.00000
     82       9.1829      0.00000
     83       9.1829      0.00000
     84       9.1829      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -16.4145      2.00000
      2     -16.1172      2.00000
      3     -16.1172      2.00000
      4     -15.2681      2.00000
      5     -15.2681      2.00000
      6     -14.0779      2.00000
      7     -14.0778      2.00000
      8     -13.4757      2.00000
      9     -13.4757      2.00000
     10     -13.4181      2.00000
     11     -13.4180      2.00000
     12     -13.4180      2.00000
     13     -13.4180      2.00000
     14     -13.3571      2.00000
     15     -13.3571      2.00000
     16     -13.3508      2.00000
     17      -7.6436      2.00000
     18      -7.6436      2.00000
     19      -7.6375      2.00000
     20      -7.1483      2.00000
     21      -7.1483      2.00000
     22      -7.1483      2.00000
     23      -7.1483      2.00000
     24      -6.4123      2.00000
     25      -6.4123      2.00000
     26      -6.3662      2.00000
     27      -6.3662      2.00000
     28      -4.6440      2.00000
     29      -4.6440      2.00000
     30      -4.5187      2.00000
     31      -4.1069      2.00000
     32      -4.1069      2.00000
     33      -3.8595      2.00000
     34      -3.8595      2.00000
     35      -3.6471      2.00000
     36      -3.6471      2.00000
     37      -3.6471      2.00000
     38      -3.6471      2.00000
     39      -2.9332      2.00000
     40      -2.9147      2.00000
     41      -2.9147      2.00000
     42      -2.9138      2.00000
     43      -2.9138      2.00000
     44      -2.6182      2.00000
     45      -2.6182      2.00000
     46      -1.7586      2.00000
     47      -1.7586      2.00000
     48      -1.3004      2.00000
     49      -1.3004      2.00000
     50      -1.1646      2.00000
     51      -1.1646      2.00000
     52      -0.6907      2.00000
     53      -0.6907      2.00000
     54      -0.2278      2.00000
     55      -0.2278      2.00000
     56      -0.1498      2.00000
     57      -0.1200      2.00000
     58      -0.1058      2.00000
     59      -0.1058      2.00000
     60      -0.1058      2.00000
     61      -0.1058      2.00000
     62       0.0278      2.00000
     63       0.0288      2.00000
     64       0.0288      2.00000
     65       5.3595      0.00000
     66       5.3595      0.00000
     67       5.3747      0.00000
     68       5.8720      0.00000
     69       5.8720      0.00000
     70       5.8720      0.00000
     71       5.8720      0.00000
     72       6.4482      0.00000
     73       6.4482      0.00000
     74       6.9601      0.00000
     75       6.9601      0.00000
     76       9.2451      0.00000
     77       9.2451      0.00000
     78       9.7560      0.00000
     79       9.8345      0.00000
     80       9.8345      0.00000
     81      11.2824      0.00000
     82      11.2998      0.00000
     83      11.3091      0.00000
     84      11.3985      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -15.5440      2.00000
      2     -15.5440      2.00000
      3     -15.2700      2.00000
      4     -15.2700      2.00000
      5     -15.2700      2.00000
      6     -15.2700      2.00000
      7     -14.5005      2.00000
      8     -14.5005      2.00000
      9     -14.5005      2.00000
     10     -14.5005      2.00000
     11     -13.4721      2.00000
     12     -13.4721      2.00000
     13     -13.4720      2.00000
     14     -13.4720      2.00000
     15     -12.8936      2.00000
     16     -12.8936      2.00000
     17      -6.9558      2.00000
     18      -6.9558      2.00000
     19      -6.3651      2.00000
     20      -6.3651      2.00000
     21      -6.3651      2.00000
     22      -6.3651      2.00000
     23      -5.3349      2.00000
     24      -5.3349      2.00000
     25      -5.2325      2.00000
     26      -5.2325      2.00000
     27      -5.2325      2.00000
     28      -5.2325      2.00000
     29      -4.6501      2.00000
     30      -4.6501      2.00000
     31      -4.6501      2.00000
     32      -4.6501      2.00000
     33      -3.8736      2.00000
     34      -3.8736      2.00000
     35      -3.8735      2.00000
     36      -3.8735      2.00000
     37      -3.3038      2.00000
     38      -3.3038      2.00000
     39      -2.9700      2.00000
     40      -2.9700      2.00000
     41      -2.9700      2.00000
     42      -2.9700      2.00000
     43      -2.9402      2.00000
     44      -2.9402      2.00000
     45      -2.9154      2.00000
     46      -2.9154      2.00000
     47      -2.9153      2.00000
     48      -2.9153      2.00000
     49      -1.8044      2.00000
     50      -1.8044      2.00000
     51      -1.8044      2.00000
     52      -1.8044      2.00000
     53      -1.7385      2.00000
     54      -1.7385      2.00000
     55      -1.7385      2.00000
     56      -1.7385      2.00000
     57      -1.7231      2.00000
     58      -1.7231      2.00000
     59      -0.2272      2.00000
     60      -0.2272      2.00000
     61      -0.2272      2.00000
     62      -0.2272      2.00000
     63       0.7836      2.00000
     64       0.7836      2.00000
     65       5.4436      0.00000
     66       5.4436      0.00000
     67       6.4545      0.00000
     68       6.4545      0.00000
     69       6.4545      0.00000
     70       6.4545      0.00000
     71       8.0641      0.00000
     72       8.0641      0.00000
     73       8.0641      0.00000
     74       8.0641      0.00000
     75       9.2394      0.00000
     76       9.2394      0.00000
     77       9.2394      0.00000
     78       9.2394      0.00000
     79       9.6123      0.00000
     80       9.6123      0.00000
     81      11.7674      0.00000
     82      11.7674      0.00000
     83      11.7674      0.00000
     84      11.7674      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
  6.453   9.826  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  9.826  14.956  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -2.178   0.000   0.000  -3.702   0.000   0.000
 -0.000  -0.000   0.000  -2.180   0.000   0.000  -3.709   0.000
  0.000   0.000   0.000   0.000  -2.180   0.000   0.000  -3.709
 -0.000  -0.000  -3.702   0.000   0.000  -6.092   0.000   0.000
 -0.000  -0.000   0.000  -3.709   0.000   0.000  -6.112   0.000
  0.000   0.000   0.000   0.000  -3.709   0.000   0.000  -6.111
 total augmentation occupancy for first ion, spin component:           1
  4.230  -1.236   0.000  -0.002  -0.000   0.000   0.001   0.000
 -1.236   0.390   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.000   0.000   1.615   0.000   0.000  -0.395  -0.000   0.000
 -0.002   0.001   0.000   4.941   0.000   0.000  -1.490  -0.000
 -0.000   0.000   0.000   0.000   4.960   0.000  -0.000  -1.494
  0.000  -0.000  -0.395   0.000   0.000   0.098   0.000   0.000
  0.001  -0.000  -0.000  -1.490  -0.000   0.000   0.465   0.000
  0.000  -0.000   0.000  -0.000  -1.494   0.000   0.000   0.466


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


    CHARGE:  cpu time    0.3289: real time    0.3289
    FORLOC:  cpu time    0.0508: real time    0.0508
    FORNL :  cpu time    1.6066: real time    1.6068
    STRESS:  cpu time    2.6976: real time    2.6979
    FORCOR:  cpu time    0.2680: real time    0.2680
    FORHAR:  cpu time    0.1057: real time    0.1057
    MIXING:  cpu time    0.0054: real time    0.0054
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -3.76587

 E6    (eV) :    -2.6808
 E8    (eV) :    -1.0851
 % E8        : 28.81
    FORVDW:  cpu time    0.1242: real time    0.1242

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   271.71569   271.71569   271.71569
  Ewald    1111.63683 -5462.71607  1105.40993     0.00000     0.00000     0.00050
  Hartree  1901.05118 -1440.08840  1900.84622     0.00000    -0.00000     0.00003
  E(xc)    -505.69653  -520.54906  -505.68722     0.00000     0.00000     0.00000
  Local   -4601.16375  5064.36492 -4594.75825     0.00000     0.00000    -0.00053
  n-local  -242.53139  -241.23360  -242.51120     0.00000    -0.00000     0.00005
  augment    17.36726    20.22082    17.35214    -0.00000    -0.00000     0.00011
  Kinetic  2051.78699  2313.13898  2050.95252     0.00000    -0.00000    -0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.79089    -4.38359    -3.79038    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.37538     0.46968    -0.47054     0.00000     0.00000    -0.00000
  in kB       1.79388     2.24453    -2.24866     0.00000     0.00000    -0.00000
  external pressure =        0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      335.27
      direct lattice vectors                 reciprocal lattice vectors
     5.014666078 -0.000000000 -0.000000005     0.199415073  0.000000000  0.115202285
    -0.000000000  3.851040778  0.000000000     0.000000000  0.259670063  0.000000000
   -10.029325511  0.000000000 17.360755308     0.000000000  0.000000000  0.057601181

  length of vectors
     5.014666078  3.851040778 20.049518575     0.230299669  0.259670063  0.057601181


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E-04 0.319E-13 -.211E-01   -.494E-04 -.837E-15 0.669E-01   -.158E-07 0.892E-26 -.412E-01   0.160E-08 0.195E-14 0.279E-05
   0.533E-04 0.262E-13 -.211E-01   -.119E-03 -.292E-15 0.670E-01   -.158E-07 -.292E-25 -.412E-01   0.154E-08 0.934E-14 0.328E-05
   0.476E-04 -.635E-12 -.211E-01   -.794E-04 -.696E-16 0.669E-01   -.158E-07 0.182E-26 -.412E-01   0.145E-08 0.300E-14 0.279E-05
   0.563E-04 -.667E-12 -.211E-01   -.149E-03 0.111E-14 0.670E-01   -.158E-07 -.361E-25 -.412E-01   0.139E-08 0.107E-13 0.328E-05
   0.432E-04 0.376E-13 -.211E-01   -.504E-04 0.316E-15 0.668E-01   -.158E-07 0.250E-25 -.412E-01   0.162E-08 -.205E-14 0.287E-05
   0.361E-04 0.280E-13 -.211E-01   -.427E-04 -.713E-15 0.666E-01   -.158E-07 0.300E-25 -.412E-01   0.169E-08 0.182E-14 0.312E-05
   0.461E-04 -.770E-12 -.211E-01   -.804E-04 0.326E-15 0.668E-01   -.158E-07 0.111E-25 -.412E-01   0.146E-08 -.291E-14 0.287E-05
   0.390E-04 -.733E-12 -.211E-01   -.727E-04 0.553E-15 0.666E-01   -.158E-07 0.254E-25 -.412E-01   0.154E-08 0.549E-14 0.312E-05
   0.417E-04 0.451E-14 -.211E-01   -.206E-04 -.417E-15 0.669E-01   -.158E-07 0.696E-26 -.412E-01   0.162E-08 -.372E-14 0.293E-05
   0.301E-04 0.333E-13 -.211E-01   0.756E-04 -.564E-15 0.667E-01   -.158E-07 -.116E-25 -.412E-01   0.171E-08 -.395E-14 0.280E-05
   0.446E-04 -.696E-12 -.211E-01   -.506E-04 0.107E-14 0.668E-01   -.158E-07 0.169E-25 -.412E-01   0.147E-08 -.341E-15 0.293E-05
   0.330E-04 -.727E-12 -.211E-01   0.456E-04 -.805E-16 0.667E-01   -.158E-07 -.136E-25 -.412E-01   0.155E-08 -.784E-14 0.280E-05
   0.412E-04 0.285E-13 -.211E-01   -.786E-05 -.777E-15 0.669E-01   -.158E-07 -.123E-24 -.412E-01   0.163E-08 0.199E-14 0.312E-05
   0.293E-04 0.375E-13 -.211E-01   0.926E-04 -.162E-15 0.668E-01   -.158E-07 0.163E-25 -.412E-01   0.172E-08 -.481E-14 0.268E-05
   0.441E-04 -.691E-12 -.211E-01   -.379E-04 0.417E-15 0.669E-01   -.158E-07 0.254E-25 -.412E-01   0.148E-08 0.259E-14 0.312E-05
   0.322E-04 -.669E-12 -.211E-01   0.626E-04 -.132E-15 0.668E-01   -.158E-07 -.424E-25 -.412E-01   0.157E-08 -.124E-14 0.268E-05
   -.101E-03 0.141E-11 0.519E-01   0.113E-03 -.496E-15 -.668E-01   0.396E-08 -.501E-25 0.103E-01   0.246E-08 0.410E-14 -.221E-04
   0.143E-04 0.117E-11 0.517E-01   0.177E-03 -.130E-14 -.669E-01   0.396E-08 -.350E-26 0.103E-01   0.206E-08 0.294E-13 -.212E-04
   -.191E-03 0.298E-11 0.519E-01   0.512E-04 0.954E-15 -.668E-01   0.396E-08 -.370E-25 0.103E-01   0.257E-08 0.245E-13 -.221E-04
   -.752E-04 0.306E-11 0.517E-01   0.115E-03 0.651E-15 -.670E-01   0.396E-08 -.575E-25 0.103E-01   0.217E-08 0.329E-13 -.212E-04
   -.770E-04 0.139E-11 0.519E-01   0.893E-04 -.620E-15 -.669E-01   0.396E-08 -.297E-25 0.103E-01   0.240E-08 -.583E-14 -.219E-04
   0.136E-04 0.115E-11 0.517E-01   0.477E-04 0.102E-15 -.671E-01   0.396E-08 -.508E-25 0.103E-01   0.214E-08 0.907E-14 -.213E-04
   -.167E-03 0.297E-11 0.519E-01   0.274E-04 0.627E-15 -.669E-01   0.396E-08 -.900E-25 0.103E-01   0.251E-08 0.107E-14 -.219E-04
   -.759E-04 0.356E-11 0.517E-01   -.142E-04 0.157E-14 -.671E-01   0.396E-08 0.127E-25 0.103E-01   0.225E-08 0.295E-13 -.213E-04
   -.168E-03 0.105E-11 0.520E-01   0.654E-04 -.130E-14 -.668E-01   0.396E-08 0.469E-25 0.103E-01   0.270E-08 -.584E-14 -.218E-04
   -.350E-03 0.117E-11 0.523E-01   -.341E-04 -.169E-14 -.666E-01   0.396E-08 -.818E-25 0.103E-01   0.334E-08 -.116E-13 -.218E-04
   -.257E-03 0.304E-11 0.520E-01   0.351E-05 0.674E-15 -.668E-01   0.396E-08 0.167E-25 0.103E-01   0.281E-08 0.394E-15 -.218E-04
   -.440E-03 0.304E-11 0.523E-01   -.960E-04 0.733E-15 -.666E-01   0.396E-08 0.456E-26 0.103E-01   0.345E-08 0.398E-14 -.218E-04
   -.168E-03 0.115E-11 0.520E-01   0.640E-04 -.532E-15 -.668E-01   0.396E-08 0.703E-26 0.103E-01   0.267E-08 -.888E-14 -.216E-04
   -.350E-03 0.110E-11 0.523E-01   -.329E-04 0.327E-15 -.666E-01   0.396E-08 -.476E-25 0.103E-01   0.330E-08 -.124E-13 -.222E-04
   -.257E-03 0.355E-11 0.520E-01   0.205E-05 0.150E-14 -.668E-01   0.396E-08 0.508E-25 0.103E-01   0.278E-08 0.661E-15 -.216E-04
   -.440E-03 0.355E-11 0.523E-01   -.948E-04 0.189E-14 -.666E-01   0.396E-08 0.962E-25 0.103E-01   0.341E-08 -.274E-13 -.222E-04
 -----------------------------------------------------------------------------------------------
   -.243E-02 0.300E-10 0.494E+00   0.966E-14 0.283E-14 0.795E-13   -.189E-06 -.301E-24 -.494E+00   0.681E-07 0.737E-13 -.300E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.92552      1.44614         0.000000      0.000000      0.004525
     -5.01466      1.92552     10.12651         0.000000     -0.000000      0.004525
      2.50733      1.92552      1.44614         0.000000      0.000000      0.004525
     -2.50733      1.92552     10.12651         0.000000     -0.000000      0.004525
     -1.25367      1.92552      3.61623         0.000000      0.000000      0.004525
     -6.26833      1.92552     12.29661         0.000000      0.000000      0.004525
      1.25367      1.92552      3.61623         0.000000      0.000000      0.004525
     -3.76100      1.92552     12.29661         0.000000     -0.000000      0.004525
     -2.50733      1.92552      5.78633         0.000000      0.000000      0.004525
     -7.52199      1.92552     14.46670         0.000000      0.000000      0.004525
      0.00000      1.92552      5.78633         0.000000      0.000000      0.004525
     -5.01466      1.92552     14.46670         0.000000      0.000000      0.004525
     -3.76100      1.92552      7.95642         0.000000     -0.000000      0.004525
     -8.77566      1.92552     16.63680         0.000000     -0.000000      0.004525
     -1.25366      1.92552      7.95642         0.000000     -0.000000      0.004525
     -6.26833      1.92552     16.63680         0.000000      0.000000      0.004525
      1.25367      1.92552      0.72396        -0.000000      0.000000     -0.004525
     -3.76100      1.92552      9.40434        -0.000000     -0.000000     -0.004525
      3.76100      1.92552      0.72396        -0.000000     -0.000000     -0.004525
     -1.25366      1.92552      9.40434        -0.000000     -0.000000     -0.004525
      0.00000      1.92552      2.89405        -0.000000     -0.000000     -0.004525
     -5.01466      1.92552     11.57443        -0.000000     -0.000000     -0.004525
      2.50733      1.92552      2.89405        -0.000000      0.000000     -0.004525
     -2.50733      1.92552     11.57443        -0.000000     -0.000000     -0.004525
     -1.25366      1.92552      5.06415        -0.000000      0.000000     -0.004525
     -6.26833      1.92552     13.74452        -0.000000     -0.000000     -0.004525
      1.25367      1.92552      5.06415        -0.000000      0.000000     -0.004525
     -3.76099      1.92552     13.74452        -0.000000     -0.000000     -0.004525
     -2.50733      1.92552      7.23424        -0.000000      0.000000     -0.004525
     -7.52199      1.92552     15.91462        -0.000000     -0.000000     -0.004525
      0.00000      1.92552      7.23424        -0.000000      0.000000     -0.004525
     -5.01466      1.92552     15.91462        -0.000000     -0.000000     -0.004525
 -----------------------------------------------------------------------------------
    total drift:                               -0.002427      0.000000      0.000087


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -284.84427257 eV

  energy  without entropy=     -284.84427257  energy(sigma->0) =     -284.84427257
  enthalpy is  TOTEN    =      -284.84406331 eV   P V=        0.00020926

 d Force = 0.3018982E-04[-0.351E-04, 0.955E-04]  d Energy = 0.2086672E-02-0.206E-02
 d Force =-0.4119641E-03[-0.518E-03,-0.306E-03]  d Ewald  =-0.2710409E+01 0.271E+01


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


    POTLOK:  cpu time    0.3669: real time    0.3669


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   32.8302: real time   32.8439
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    96917. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10149. kBytes
   fftplans  :      13706. kBytes
   grid      :      29299. kBytes
   one-center:         98. kBytes
   wavefun   :      13665. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      108.568
                            User time (sec):       95.463
                          System time (sec):       13.106
                         Elapsed time (sec):      109.067
  
                   Maximum memory used (kb):      256120.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       139491
                          Major page faults:           22
                 Voluntary context switches:          618
