 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.09  20:46:36
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    8 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 8
   ISPIN = 1
   ICHARG = 2
   EDIFFG = -0.04        force
   NSW = 300          max steps for IOM
   IBRION = 2
   POTIM = 0.5
   ISIF = 2            suface:2 crystal:3
   PSTRESS = 0
   LCHARG = .FALSE.
   LWAVE = F

 POTCAR:    PAW_PBE Cd 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                                              
   LEXCH  = PE                                                                                      
   EATOM  =  1293.1815 eV,   95.0462 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cd 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                                          
   RCLOC  =    2.054    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  456.106                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.358    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.450    radius for radial grids                                                     
   RDEPT  =    1.955    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   12 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -26519.7817   2.0000                                                             
     2  0  0.50     -3936.9612   2.0000                                                             
     2  1  1.50     -3532.2230   6.0000                                                             
     3  0  0.50      -733.7908   2.0000                                                             
     3  1  1.50      -601.0792   6.0000                                                             
     3  2  2.50      -393.5307  10.0000                                                             
     4  0  0.50      -105.8977   2.0000                                                             
     4  1  1.50       -66.9488   6.0000                                                             
     4  2  2.50       -11.7331  10.0000                                                             
     5  0  0.50        -5.6592   2.0000                                                             
     5  1  0.50        -1.3606   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -11.7331479     23  2.300                                                                 
     2    -13.0937305     23  2.300                                                                 
     0     -5.6591502     23  2.300                                                                 
     0     -1.5561433     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1      8.3548275     23  2.300                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Cd 06Sep2000                  :
 energy of atom  1       EATOM=-1293.1815
 kinetic energy error for atom=    0.0084 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: POSCAR\(2)\(3)\(1\0\0)
  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

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: POSCAR\(2)\(3)\(1\0\0)
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.029  0.750  0.026-  10 2.57  10 2.57   7 2.58
   2  0.529  0.750  0.239-  11 2.57  10 2.57  11 2.57   8 2.58
   3  0.029  0.750  0.451-  11 2.57  12 2.57  12 2.57   9 2.58
   4  0.529  0.250  0.097-   7 2.57   7 2.57   8 2.57  10 2.58
   5  0.029  0.250  0.310-   9 2.57   8 2.57   8 2.57  11 2.58
   6  0.529  0.250  0.522-   9 2.57   9 2.57  12 2.58
   7  0.029  0.373  0.026-   4 2.57   4 2.57   1 2.58
   8  0.529  0.373  0.239-   5 2.57   4 2.57   5 2.57   2 2.58
   9  0.029  0.373  0.451-   5 2.57   6 2.57   6 2.57   3 2.58
  10  0.529  0.873  0.097-   1 2.57   1 2.57   2 2.57   4 2.58
  11  0.029  0.873  0.310-   3 2.57   2 2.57   2 2.57   5 2.58
  12  0.529  0.873  0.522-   3 2.57   3 2.57   6 2.58
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2065000534
 B/A-ratio  =     1.6267442559
 C/A-ratio  =     4.0753834591
  
  Lattice vectors:
  
 A1 = (   4.2065000534,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.8428997993,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  17.1431007385)


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :     493.4583

  direct lattice vectors                    reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504

  position of ions in fractional coordinates (direct lattice)
     0.029490000  0.749840021  0.026400000
     0.529489994  0.749840021  0.238900006
     0.029490000  0.749840021  0.451400012
     0.529479980  0.249840006  0.097230002
     0.029479999  0.249840006  0.309740007
     0.529479980  0.249840006  0.522239983
     0.029490000  0.373160005  0.026400000
     0.529489994  0.373160005  0.238900006
     0.029490000  0.373160005  0.451400012
     0.529479980  0.873160005  0.097230002
     0.029479999  0.873160005  0.309740007
     0.529479980  0.873160005  0.522239983

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    4    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.039621221  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  0.036534219  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.058332504     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.039621221  0.036534219  0.058332504

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      2.000000
  0.166667  0.250000  0.000000      2.000000
  0.166667 -0.250000  0.000000      2.000000
  0.333333  0.250000  0.000000      2.000000
  0.333333 -0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.166667  0.500000  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.039621  0.000000  0.000000      2.000000
  0.079242  0.000000  0.000000      2.000000
  0.118864  0.000000  0.000000      1.000000
  0.000000  0.036534  0.000000      2.000000
  0.039621  0.036534  0.000000      2.000000
  0.039621 -0.036534  0.000000      2.000000
  0.079242  0.036534  0.000000      2.000000
  0.079242 -0.036534  0.000000      2.000000
  0.118864  0.036534  0.000000      2.000000
  0.000000  0.073068  0.000000      1.000000
  0.039621  0.073068  0.000000      2.000000
  0.079242  0.073068  0.000000      2.000000
  0.118864  0.073068  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     64
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  77760
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6863
   dimension x,y,z NGX =    24 NGY =   36 NGZ =   90
   dimension x,y,z NGXF=    48 NGYF=   72 NGZF=  180
   support grid    NGXF=    48 NGYF=   72 NGZF=  180
   ions per type =               6   6
   NGX,Y,Z   is equivalent  to a cutoff of   9.49,  8.75,  8.73 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.97, 17.49, 17.46 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  POSCAR\(2)\(3)\(1\0\0)                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =  450.0 eV  33.07 Ry    5.75 a.u.   7.28 11.84 29.65*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  456.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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 = -.4E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    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   =      2    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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.404E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 112.41 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     108.0000    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 =     1;   SIGMA  =   0.20  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 =  0.39E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.12       277.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.986581  1.864367 13.243114  0.973341
  Thomas-Fermi vector in A             =   2.117972
 
 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
   LIBXC   =     F    Libxc                    
   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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   using selective dynamics as specified on POSCAR
 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           10
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.042
   0.03962122  0.00000000  0.00000000       0.083
   0.07924244  0.00000000  0.00000000       0.083
   0.11886366  0.00000000  0.00000000       0.042
   0.00000000  0.03653422  0.00000000       0.083
   0.03962122  0.03653422  0.00000000       0.083
   0.03962122 -0.03653422  0.00000000       0.083
   0.07924244  0.03653422  0.00000000       0.083
   0.07924244 -0.03653422  0.00000000       0.083
   0.11886366  0.03653422  0.00000000       0.083
   0.00000000  0.07306844  0.00000000       0.042
   0.03962122  0.07306844  0.00000000       0.083
   0.07924244  0.07306844  0.00000000       0.083
   0.11886366  0.07306844  0.00000000       0.042
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.042
   0.16666667  0.00000000  0.00000000       0.083
   0.33333333  0.00000000  0.00000000       0.083
   0.50000000  0.00000000  0.00000000       0.042
   0.00000000  0.25000000  0.00000000       0.083
   0.16666667  0.25000000  0.00000000       0.083
   0.16666667 -0.25000000  0.00000000       0.083
   0.33333333  0.25000000  0.00000000       0.083
   0.33333333 -0.25000000  0.00000000       0.083
   0.50000000  0.25000000  0.00000000       0.083
   0.00000000  0.50000000  0.00000000       0.042
   0.16666667  0.50000000  0.00000000       0.083
   0.33333333  0.50000000  0.00000000       0.083
   0.50000000  0.50000000  0.00000000       0.042
 
 position of ions in fractional coordinates (direct lattice) 
   0.02949000  0.74984002  0.02640000
   0.52948999  0.74984002  0.23890001
   0.02949000  0.74984002  0.45140001
   0.52947998  0.24984001  0.09723000
   0.02948000  0.24984001  0.30974001
   0.52947998  0.24984001  0.52223998
   0.02949000  0.37316001  0.02640000
   0.52948999  0.37316001  0.23890001
   0.02949000  0.37316001  0.45140001
   0.52947998  0.87316001  0.09723000
   0.02948000  0.87316001  0.30974001
   0.52947998  0.87316001  0.52223998
 
 position of ions in cartesian coordinates  (Angst):
   0.12404969  5.13108013  0.45257786
   2.22729969  5.13108013  4.09548687
   0.12404969  5.13108013  7.73839588
   2.22725756  1.70963013  1.66682372
   0.12400762  1.70963013  5.30990414
   2.22725756  1.70963013  8.95281264
   0.12404969  2.55349652  0.45257786
   2.22729969  2.55349652  4.09548687
   0.12404969  2.55349652  7.73839588
   2.22725756  5.97494642  1.66682372
   0.12400762  5.97494642  5.30990414
   2.22725756  5.97494642  8.95281264
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   10691
 k-point   2 :   0.1667 0.0000 0.0000  plane waves:   10685
 k-point   3 :   0.3333 0.0000 0.0000  plane waves:   10684
 k-point   4 :   0.5000 0.0000 0.0000  plane waves:   10698
 k-point   5 :   0.0000 0.2500 0.0000  plane waves:   10696
 k-point   6 :   0.1667 0.2500 0.0000  plane waves:   10707
 k-point   7 :   0.1667-0.2500 0.0000  plane waves:   10707
 k-point   8 :   0.3333 0.2500 0.0000  plane waves:   10692
 k-point   9 :   0.3333-0.2500 0.0000  plane waves:   10692
 k-point  10 :   0.5000 0.2500 0.0000  plane waves:   10698
 k-point  11 :   0.0000 0.5000 0.0000  plane waves:   10740
 k-point  12 :   0.1667 0.5000 0.0000  plane waves:   10736
 k-point  13 :   0.3333 0.5000 0.0000  plane waves:   10664
 k-point  14 :   0.5000 0.5000 0.0000  plane waves:   10684

 maximum and minimum number of plane-waves per node :      1366     1315

 maximum number of plane-waves:     10740
 maximum index in each direction: 
   IXMAX=    7   IYMAX=   12   IZMAX=   29
   IXMIN=   -7   IYMIN=  -12   IZMIN=  -29


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


 total amount of memory used by VASP MPI-rank0    40076. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5710. kBytes
   fftplans  :        733. kBytes
   grid      :       1122. kBytes
   one-center:         31. kBytes
   wavefun   :       2480. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 23   NGZ = 59
  (NGX  = 48   NGY  = 72   NGZ  =180)
  gives a total of  20355 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     108.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          393 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.224
 Maximum number of real-space cells 5x 3x 2
 Maximum number of reciprocal cells 2x 2x 5

    FEWALD:  cpu time      0.0015: real time      0.0027


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


    POTLOK:  cpu time      0.0120: real time      0.0191
    SETDIJ:  cpu time      0.0057: real time      0.0075
     EDDAV:  cpu time      0.5646: real time      0.6448
       DOS:  cpu time      0.0029: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      0.5852: real time      0.6773

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7276570E+03  (-0.4499248E+04)
 number of electron     108.0000000 magnetization 
 augmentation part      108.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10217.24401430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.38717654
  PAW double counting   =      8485.02112257    -8263.19370574
  entropy T*S    EENTRO =        -0.01639541
  eigenvalues    EBANDS =       -25.33368314
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       727.65700914 eV

  energy without entropy =      727.67340456  energy(sigma->0) =      727.66247428


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




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


     EDDAV:  cpu time      0.5666: real time      0.5698
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.5674: real time      0.5706

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.7024086E+03  (-0.6823126E+03)
 number of electron     108.0000000 magnetization 
 augmentation part      108.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10217.24401430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.38717654
  PAW double counting   =      8485.02112257    -8263.19370574
  entropy T*S    EENTRO =         0.00189961
  eigenvalues    EBANDS =      -727.76054025
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        25.24844706 eV

  energy without entropy =       25.24654744  energy(sigma->0) =       25.24781385


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




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


     EDDAV:  cpu time      0.6086: real time      0.6180
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.6096: real time      0.6191

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.6273222E+02  (-0.6222363E+02)
 number of electron     108.0000000 magnetization 
 augmentation part      108.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10217.24401430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.38717654
  PAW double counting   =      8485.02112257    -8263.19370574
  entropy T*S    EENTRO =         0.00987932
  eigenvalues    EBANDS =      -790.50073515
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.48376814 eV

  energy without entropy =      -37.49364746  energy(sigma->0) =      -37.48706124


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




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


     EDDAV:  cpu time      0.5738: real time      0.5780
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5748: real time      0.5790

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1724409E+01  (-0.1719134E+01)
 number of electron     108.0000000 magnetization 
 augmentation part      108.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10217.24401430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.38717654
  PAW double counting   =      8485.02112257    -8263.19370574
  entropy T*S    EENTRO =         0.00975470
  eigenvalues    EBANDS =      -792.22501961
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.20817722 eV

  energy without entropy =      -39.21793192  energy(sigma->0) =      -39.21142878


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




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


     EDDAV:  cpu time      0.5721: real time      0.5811
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0209: real time      0.0274
    MIXING:  cpu time      0.0025: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      0.5963: real time      0.6148

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.4567705E-01  (-0.4566524E-01)
 number of electron     108.0000100 magnetization 
 augmentation part       29.2207747 magnetization 

 Broyden mixing:
  rms(total) = 0.17087E+01    rms(broyden)= 0.17087E+01
  rms(prec ) = 0.18173E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10217.24401430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       103.38717654
  PAW double counting   =      8485.02112257    -8263.19370574
  entropy T*S    EENTRO =         0.00982021
  eigenvalues    EBANDS =      -792.27076218
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.25385426 eV

  energy without entropy =      -39.26367448  energy(sigma->0) =      -39.25712767


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




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


    POTLOK:  cpu time      0.0163: real time      0.0188
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.6028: real time      0.6031
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0186: real time      0.0186
    MIXING:  cpu time      0.0009: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      0.6412: real time      0.6458

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.4206777E+01  (-0.9706536E+00)
 number of electron     108.0000101 magnetization 
 augmentation part       29.7196099 magnetization 

 Broyden mixing:
  rms(total) = 0.13758E+01    rms(broyden)= 0.13758E+01
  rms(prec ) = 0.13913E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8440
  1.8440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10209.03553099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       104.45577180
  PAW double counting   =      9127.54817200    -8900.56536410
  entropy T*S    EENTRO =         0.02749112
  eigenvalues    EBANDS =      -802.51412538
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.04707694 eV

  energy without entropy =      -35.07456805  energy(sigma->0) =      -35.05624064


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




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


    POTLOK:  cpu time      0.0094: real time      0.0188
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.6047: real time      0.6048
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0013: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      0.6367: real time      0.6469

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1482643E+00  (-0.3516365E+00)
 number of electron     108.0000102 magnetization 
 augmentation part       29.8922009 magnetization 

 Broyden mixing:
  rms(total) = 0.60863E+00    rms(broyden)= 0.60862E+00
  rms(prec ) = 0.61586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7386
  1.3446  2.1326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10215.72166070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.26432111
  PAW double counting   =     10117.69672262    -9889.72879367
  entropy T*S    EENTRO =         0.03634377
  eigenvalues    EBANDS =      -797.48225438
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.89881262 eV

  energy without entropy =      -34.93515640  energy(sigma->0) =      -34.91092721


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




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


    POTLOK:  cpu time      0.0120: real time      0.0185
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      0.5607: real time      0.5609
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.5939: real time      0.6012

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3549745E-01  (-0.7136621E-01)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7379080 magnetization 

 Broyden mixing:
  rms(total) = 0.12278E+00    rms(broyden)= 0.12277E+00
  rms(prec ) = 0.13086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6194
  2.2646  1.2968  1.2968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10221.10739115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.31136498
  PAW double counting   =     10721.99748756   -10494.91232829
  entropy T*S    EENTRO =         0.03585323
  eigenvalues    EBANDS =      -791.22481013
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.86331517 eV

  energy without entropy =      -34.89916841  energy(sigma->0) =      -34.87526625


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




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


    POTLOK:  cpu time      0.0112: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5665: real time      0.5666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5990: real time      0.6077

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.1228613E-01  (-0.1509839E-01)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7994431 magnetization 

 Broyden mixing:
  rms(total) = 0.50437E-01    rms(broyden)= 0.50436E-01
  rms(prec ) = 0.54275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4329
  2.3125  1.3301  1.3301  0.7589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10218.53951718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.36046623
  PAW double counting   =     10788.81387492   -10560.92161419
  entropy T*S    EENTRO =         0.03709372
  eigenvalues    EBANDS =      -794.63784117
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85102904 eV

  energy without entropy =      -34.88812277  energy(sigma->0) =      -34.86339362


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




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


    POTLOK:  cpu time      0.0087: real time      0.0188
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5448: real time      0.5451
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5746: real time      0.5850

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1132407E-02  (-0.1024604E-02)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7930086 magnetization 

 Broyden mixing:
  rms(total) = 0.31270E-01    rms(broyden)= 0.31270E-01
  rms(prec ) = 0.34115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5421
  2.2235  2.2235  1.0292  1.0292  1.2050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10219.45350315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.36260412
  PAW double counting   =     10801.14782329   -10573.37450525
  entropy T*S    EENTRO =         0.03702670
  eigenvalues    EBANDS =      -793.60811578
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85216145 eV

  energy without entropy =      -34.88918815  energy(sigma->0) =      -34.86450368


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




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


    POTLOK:  cpu time      0.0108: real time      0.0191
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5613: real time      0.5613
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5932: real time      0.6015

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.2112663E-02  (-0.5482021E-03)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7812535 magnetization 

 Broyden mixing:
  rms(total) = 0.15456E-01    rms(broyden)= 0.15456E-01
  rms(prec ) = 0.17375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6255
  2.4440  2.4440  1.8560  1.0259  1.0259  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10220.73656482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.36062929
  PAW double counting   =     10766.75607728   -10539.06215358
  entropy T*S    EENTRO =         0.03695193
  eigenvalues    EBANDS =      -792.24572284
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85427411 eV

  energy without entropy =      -34.89122605  energy(sigma->0) =      -34.86659142


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




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


    POTLOK:  cpu time      0.0104: real time      0.0203
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5458: real time      0.5461
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5775: real time      0.5876

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.8588136E-03  (-0.1092837E-03)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7788625 magnetization 

 Broyden mixing:
  rms(total) = 0.70467E-02    rms(broyden)= 0.70467E-02
  rms(prec ) = 0.79443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6044
  2.6777  2.6777  1.6149  1.3349  0.9923  0.9666  0.9666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10221.98961579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39031182
  PAW double counting   =     10766.65558043   -10538.96071515
  entropy T*S    EENTRO =         0.03701442
  eigenvalues    EBANDS =      -791.02421728
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85513293 eV

  energy without entropy =      -34.89214735  energy(sigma->0) =      -34.86747107


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




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


    POTLOK:  cpu time      0.0085: real time      0.0193
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4982: real time      0.4982
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5278: real time      0.5386

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2508571E-03  (-0.1134520E-04)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7791864 magnetization 

 Broyden mixing:
  rms(total) = 0.33349E-02    rms(broyden)= 0.33349E-02
  rms(prec ) = 0.43312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5871
  3.0685  2.5352  1.6583  1.3916  1.0353  1.0353  1.1356  0.8372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10222.28839061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.38903995
  PAW double counting   =     10758.30314314   -10530.61439257
  entropy T*S    EENTRO =         0.03701604
  eigenvalues    EBANDS =      -790.71830836
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85538378 eV

  energy without entropy =      -34.89239983  energy(sigma->0) =      -34.86772246


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




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


    POTLOK:  cpu time      0.0098: real time      0.0184
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4663: real time      0.4663
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4975: real time      0.5061

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1461619E-03  (-0.9422381E-05)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7802812 magnetization 

 Broyden mixing:
  rms(total) = 0.22043E-02    rms(broyden)= 0.22043E-02
  rms(prec ) = 0.27882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5424
  3.2126  2.3001  1.8845  1.6704  1.0424  1.0424  1.1358  0.8604  0.7329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10222.54971141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39045867
  PAW double counting   =     10756.79349029   -10529.09832755
  entropy T*S    EENTRO =         0.03703063
  eigenvalues    EBANDS =      -790.46497918
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85552994 eV

  energy without entropy =      -34.89256057  energy(sigma->0) =      -34.86787349


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




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


    POTLOK:  cpu time      0.0113: real time      0.0204
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4803: real time      0.4805
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.5129: real time      0.5222

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.7153408E-04  (-0.3300349E-05)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7808191 magnetization 

 Broyden mixing:
  rms(total) = 0.91070E-03    rms(broyden)= 0.91069E-03
  rms(prec ) = 0.15206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5212
  3.2236  2.2920  2.2920  1.7578  1.0856  1.0856  0.9600  0.9764  0.9764  0.5625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10222.70399714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39086390
  PAW double counting   =     10757.58647937   -10529.89087162
  entropy T*S    EENTRO =         0.03703642
  eigenvalues    EBANDS =      -790.31162103
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85560148 eV

  energy without entropy =      -34.89263790  energy(sigma->0) =      -34.86794695


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




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


    POTLOK:  cpu time      0.0109: real time      0.0200
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4506: real time      0.4507
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4828: real time      0.4919

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.5298584E-04  (-0.8987338E-06)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7808991 magnetization 

 Broyden mixing:
  rms(total) = 0.79515E-03    rms(broyden)= 0.79514E-03
  rms(prec ) = 0.11704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5532
  3.4659  2.2716  2.2716  1.9249  1.4203  1.1544  1.1544  0.9704  0.9704  0.9155
  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10222.86968840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39144962
  PAW double counting   =     10757.70381061   -10530.00967863
  entropy T*S    EENTRO =         0.03703586
  eigenvalues    EBANDS =      -790.14509214
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85565446 eV

  energy without entropy =      -34.89269032  energy(sigma->0) =      -34.86799975


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




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


    POTLOK:  cpu time      0.0120: real time      0.0195
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4300: real time      0.4302
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4632: real time      0.4708

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.5144949E-04  (-0.1072045E-05)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7810193 magnetization 

 Broyden mixing:
  rms(total) = 0.52072E-03    rms(broyden)= 0.52072E-03
  rms(prec ) = 0.73733E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6040
  3.8732  2.8204  2.2916  2.2916  1.4620  1.1446  1.1446  0.9541  0.9541  0.8642
  0.8461  0.6012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10223.07930279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39298818
  PAW double counting   =     10757.87463966   -10530.17933473
  entropy T*S    EENTRO =         0.03703281
  eigenvalues    EBANDS =      -789.93823767
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85570591 eV

  energy without entropy =      -34.89273872  energy(sigma->0) =      -34.86805018


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




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


    POTLOK:  cpu time      0.0100: real time      0.0194
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4424: real time      0.4424
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4734: real time      0.4829

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2596784E-04  (-0.5765989E-06)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7809037 magnetization 

 Broyden mixing:
  rms(total) = 0.34233E-03    rms(broyden)= 0.34233E-03
  rms(prec ) = 0.43378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6325
  4.3752  2.9334  2.4314  2.4314  1.1732  1.1732  1.0093  1.0093  1.2761  1.1434
  0.8223  0.8223  0.6225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10223.21797306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39382396
  PAW double counting   =     10758.07183948   -10530.37682421
  entropy T*S    EENTRO =         0.03702937
  eigenvalues    EBANDS =      -789.80013605
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85573188 eV

  energy without entropy =      -34.89276126  energy(sigma->0) =      -34.86807501


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




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


    POTLOK:  cpu time      0.0093: real time      0.0192
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      0.4370: real time      0.4370
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.4488: real time      0.4587

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.7896835E-05  (-0.2123014E-06)
 number of electron     108.0000102 magnetization 
 augmentation part       29.7809037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       948.42689553
  -Hartree energ DENC   =    -10223.28368390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.39413171
  PAW double counting   =     10758.21609987   -10530.52129085
  entropy T*S    EENTRO =         0.03702797
  eigenvalues    EBANDS =      -789.73453320
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.85573978 eV

  energy without entropy =      -34.89276775  energy(sigma->0) =      -34.86808243


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4199       2 -42.0078       3 -41.6486       4 -41.6484       5 -42.0077
       6 -42.4199       7 -91.0932       8 -91.7642       9 -92.1255      10 -92.1255
      11 -91.7644      12 -91.0932
 
 
 
 E-fermi :  -1.2582     XC(G=0):  -6.3240     alpha+bet : -4.2771

 Fermi energy:        -1.2581608074

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5288      2.00000
      2     -13.4655      2.00000
      3     -13.2001      2.00000
      4     -13.0147      2.00000
      5     -12.2835      2.00000
      6     -12.2818      2.00000
      7      -9.2739      2.00000
      8      -9.2734      2.00000
      9      -9.1898      2.00000
     10      -9.1875      2.00000
     11      -9.0724      2.00000
     12      -9.0663      2.00000
     13      -9.0214      2.00000
     14      -9.0208      2.00000
     15      -9.0008      2.00000
     16      -9.0002      2.00000
     17      -8.9490      2.00000
     18      -8.9415      2.00000
     19      -8.8469      2.00000
     20      -8.8195      2.00000
     21      -8.7901      2.00000
     22      -8.6769      2.00000
     23      -8.6688      2.00000
     24      -8.6598      2.00000
     25      -8.6081      2.00000
     26      -8.5738      2.00000
     27      -8.4903      2.00000
     28      -8.4870      2.00000
     29      -8.3421      2.00000
     30      -8.3278      2.00000
     31      -8.2930      2.00000
     32      -8.2590      2.00000
     33      -8.2582      2.00000
     34      -8.1515      2.00000
     35      -8.0892      2.00000
     36      -8.0350      2.00000
     37      -5.3635      2.00000
     38      -5.0954      2.00000
     39      -5.0177      2.00000
     40      -4.2980      2.00000
     41      -3.8713      2.00000
     42      -3.3419      2.00000
     43      -3.0725      2.00000
     44      -3.0029      2.00000
     45      -2.6884      2.00000
     46      -2.2944      2.00000
     47      -2.2272      2.00000
     48      -1.9197      2.00003
     49      -1.8803      2.00010
     50      -1.7398      2.00345
     51      -1.4928      2.07005
     52      -1.4898      2.06944
     53      -1.3609      1.75530
     54      -1.2316      0.77716
     55      -0.4153     -0.00000
     56       0.1882     -0.00000
     57       1.4477     -0.00000
     58       1.8944     -0.00000
     59       2.4682     -0.00000
     60       2.5421     -0.00000
     61       2.8332     -0.00000
     62       3.0298     -0.00000
     63       3.8578     -0.00000
     64       4.0895     -0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4854      2.00000
      2     -13.4329      2.00000
      3     -13.1632      2.00000
      4     -13.0006      2.00000
      5     -12.2571      2.00000
      6     -12.2561      2.00000
      7      -9.2455      2.00000
      8      -9.2454      2.00000
      9      -9.1507      2.00000
     10      -9.1481      2.00000
     11      -9.0596      2.00000
     12      -9.0562      2.00000
     13      -9.0246      2.00000
     14      -9.0239      2.00000
     15      -9.0126      2.00000
     16      -9.0094      2.00000
     17      -8.9203      2.00000
     18      -8.9173      2.00000
     19      -8.8418      2.00000
     20      -8.7815      2.00000
     21      -8.7709      2.00000
     22      -8.6717      2.00000
     23      -8.6661      2.00000
     24      -8.6502      2.00000
     25      -8.5973      2.00000
     26      -8.5867      2.00000
     27      -8.4803      2.00000
     28      -8.4662      2.00000
     29      -8.3227      2.00000
     30      -8.3142      2.00000
     31      -8.2854      2.00000
     32      -8.2795      2.00000
     33      -8.2264      2.00000
     34      -8.1136      2.00000
     35      -8.0619      2.00000
     36      -7.9996      2.00000
     37      -5.2585      2.00000
     38      -5.0113      2.00000
     39      -4.9457      2.00000
     40      -4.3597      2.00000
     41      -3.8314      2.00000
     42      -3.5607      2.00000
     43      -3.4362      2.00000
     44      -3.1648      2.00000
     45      -3.1078      2.00000
     46      -2.9545      2.00000
     47      -2.4809      2.00000
     48      -2.3400      2.00000
     49      -2.1025      2.00000
     50      -1.9741      2.00001
     51      -1.7501      2.00277
     52      -1.7404      2.00341
     53      -1.5093      2.07063
     54      -1.3711      1.80714
     55       0.1706     -0.00000
     56       0.4303     -0.00000
     57       1.7398     -0.00000
     58       2.4688     -0.00000
     59       2.9485     -0.00000
     60       3.0551     -0.00000
     61       3.3375     -0.00000
     62       3.5559     -0.00000
     63       3.8395     -0.00000
     64       4.2598      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3963      2.00000
      2     -13.3692      2.00000
      3     -13.0788      2.00000
      4     -12.9824      2.00000
      5     -12.2041      2.00000
      6     -12.2039      2.00000
      7      -9.1697      2.00000
      8      -9.1690      2.00000
      9      -9.0901      2.00000
     10      -9.0863      2.00000
     11      -9.0676      2.00000
     12      -9.0668      2.00000
     13      -9.0216      2.00000
     14      -9.0202      2.00000
     15      -8.9987      2.00000
     16      -8.9968      2.00000
     17      -8.8668      2.00000
     18      -8.8367      2.00000
     19      -8.8200      2.00000
     20      -8.7478      2.00000
     21      -8.7114      2.00000
     22      -8.6762      2.00000
     23      -8.6695      2.00000
     24      -8.6191      2.00000
     25      -8.5863      2.00000
     26      -8.5526      2.00000
     27      -8.4303      2.00000
     28      -8.3612      2.00000
     29      -8.3223      2.00000
     30      -8.3195      2.00000
     31      -8.2785      2.00000
     32      -8.2712      2.00000
     33      -8.1196      2.00000
     34      -8.0387      2.00000
     35      -8.0153      2.00000
     36      -7.9928      2.00000
     37      -5.1144      2.00000
     38      -4.9427      2.00000
     39      -4.8859      2.00000
     40      -4.6900      2.00000
     41      -4.3352      2.00000
     42      -4.0391      2.00000
     43      -3.7628      2.00000
     44      -3.6856      2.00000
     45      -3.4617      2.00000
     46      -3.1888      2.00000
     47      -3.1857      2.00000
     48      -2.6750      2.00000
     49      -2.5152      2.00000
     50      -2.3653      2.00000
     51      -2.1857      2.00000
     52      -2.0450      2.00000
     53      -1.5570      2.05580
     54      -1.4989      2.07078
     55       0.7110     -0.00000
     56       0.7480     -0.00000
     57       2.1271     -0.00000
     58       2.8073     -0.00000
     59       3.1109     -0.00000
     60       3.2740     -0.00000
     61       3.5448     -0.00000
     62       3.7828     -0.00000
     63       3.8511     -0.00000
     64       4.5109      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3446      2.00000
      2     -13.3445      2.00000
      3     -13.0049      2.00000
      4     -13.0047      2.00000
      5     -12.1775      2.00000
      6     -12.1774      2.00000
      7      -9.1213      2.00000
      8      -9.1213      2.00000
      9      -9.0935      2.00000
     10      -9.0935      2.00000
     11      -9.0563      2.00000
     12      -9.0562      2.00000
     13      -9.0265      2.00000
     14      -9.0264      2.00000
     15      -8.9673      2.00000
     16      -8.9673      2.00000
     17      -8.8306      2.00000
     18      -8.8306      2.00000
     19      -8.7632      2.00000
     20      -8.7632      2.00000
     21      -8.6641      2.00000
     22      -8.6641      2.00000
     23      -8.6497      2.00000
     24      -8.6496      2.00000
     25      -8.5355      2.00000
     26      -8.5354      2.00000
     27      -8.3440      2.00000
     28      -8.3439      2.00000
     29      -8.3209      2.00000
     30      -8.3209      2.00000
     31      -8.2131      2.00000
     32      -8.2130      2.00000
     33      -8.0892      2.00000
     34      -8.0892      2.00000
     35      -8.0021      2.00000
     36      -8.0020      2.00000
     37      -5.1066      2.00000
     38      -5.1066      2.00000
     39      -4.9590      2.00000
     40      -4.9589      2.00000
     41      -4.4023      2.00000
     42      -4.4022      2.00000
     43      -3.7537      2.00000
     44      -3.7535      2.00000
     45      -3.5667      2.00000
     46      -3.5667      2.00000
     47      -2.8921      2.00000
     48      -2.8921      2.00000
     49      -2.6203      2.00000
     50      -2.6202      2.00000
     51      -2.3183      2.00000
     52      -2.3182      2.00000
     53      -1.5829      2.04397
     54      -1.5828      2.04398
     55       0.8627     -0.00000
     56       0.8629     -0.00000
     57       2.5399     -0.00000
     58       2.5402     -0.00000
     59       3.0571     -0.00000
     60       3.0572     -0.00000
     61       3.7367     -0.00000
     62       3.7369     -0.00000
     63       4.1296     -0.00000
     64       4.1297     -0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5004      2.00000
      2     -13.4565      2.00000
      3     -13.1801      2.00000
      4     -13.0478      2.00000
      5     -12.2837      2.00000
      6     -12.2823      2.00000
      7      -9.2733      2.00000
      8      -9.2729      2.00000
      9      -9.1909      2.00000
     10      -9.1893      2.00000
     11      -9.0744      2.00000
     12      -9.0713      2.00000
     13      -9.0197      2.00000
     14      -9.0183      2.00000
     15      -8.9986      2.00000
     16      -8.9984      2.00000
     17      -8.9301      2.00000
     18      -8.9281      2.00000
     19      -8.8610      2.00000
     20      -8.8339      2.00000
     21      -8.7863      2.00000
     22      -8.6672      2.00000
     23      -8.6620      2.00000
     24      -8.6486      2.00000
     25      -8.6279      2.00000
     26      -8.5878      2.00000
     27      -8.4926      2.00000
     28      -8.4904      2.00000
     29      -8.3466      2.00000
     30      -8.3383      2.00000
     31      -8.3096      2.00000
     32      -8.2825      2.00000
     33      -8.2610      2.00000
     34      -8.2601      2.00000
     35      -8.2027      2.00000
     36      -8.0923      2.00000
     37      -5.1549      2.00000
     38      -4.8366      2.00000
     39      -4.7809      2.00000
     40      -4.4902      2.00000
     41      -3.5061      2.00000
     42      -3.3308      2.00000
     43      -3.1204      2.00000
     44      -2.8862      2.00000
     45      -2.6270      2.00000
     46      -2.5220      2.00000
     47      -2.2376      2.00000
     48      -2.1744      2.00000
     49      -2.0055      2.00000
     50      -1.9582      2.00001
     51      -1.5246      2.06785
     52      -1.4439      2.03212
     53      -1.4423      2.02962
     54      -1.3290      1.55993
     55       0.1790     -0.00000
     56       0.4340     -0.00000
     57       1.5767     -0.00000
     58       1.9152     -0.00000
     59       2.2687     -0.00000
     60       2.5189     -0.00000
     61       2.8504     -0.00000
     62       2.9805     -0.00000
     63       4.1056     -0.00000
     64       4.2054      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4609      2.00000
      2     -13.4248      2.00000
      3     -13.1452      2.00000
      4     -13.0289      2.00000
      5     -12.2554      2.00000
      6     -12.2546      2.00000
      7      -9.2452      2.00000
      8      -9.2451      2.00000
      9      -9.1516      2.00000
     10      -9.1500      2.00000
     11      -9.0632      2.00000
     12      -9.0614      2.00000
     13      -9.0236      2.00000
     14      -9.0232      2.00000
     15      -9.0114      2.00000
     16      -9.0080      2.00000
     17      -8.9163      2.00000
     18      -8.8866      2.00000
     19      -8.8517      2.00000
     20      -8.7971      2.00000
     21      -8.7696      2.00000
     22      -8.6670      2.00000
     23      -8.6656      2.00000
     24      -8.6364      2.00000
     25      -8.6333      2.00000
     26      -8.5781      2.00000
     27      -8.4823      2.00000
     28      -8.4645      2.00000
     29      -8.3307      2.00000
     30      -8.3237      2.00000
     31      -8.2903      2.00000
     32      -8.2888      2.00000
     33      -8.2495      2.00000
     34      -8.2079      2.00000
     35      -8.1682      2.00000
     36      -8.0465      2.00000
     37      -5.1090      2.00000
     38      -4.7810      2.00000
     39      -4.7788      2.00000
     40      -4.5454      2.00000
     41      -3.8202      2.00000
     42      -3.3834      2.00000
     43      -3.2976      2.00000
     44      -3.0876      2.00000
     45      -3.0656      2.00000
     46      -2.8182      2.00000
     47      -2.7694      2.00000
     48      -2.3489      2.00000
     49      -2.2018      2.00000
     50      -1.9765      2.00000
     51      -1.8583      2.00019
     52      -1.7633      2.00206
     53      -1.5062      2.07084
     54      -1.4345      2.01614
     55       0.5036     -0.00000
     56       0.6082     -0.00000
     57       1.8646     -0.00000
     58       2.4566     -0.00000
     59       2.6992     -0.00000
     60       2.9316     -0.00000
     61       3.4141     -0.00000
     62       3.5391     -0.00000
     63       4.1503     -0.00000
     64       4.2399      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4609      2.00000
      2     -13.4248      2.00000
      3     -13.1452      2.00000
      4     -13.0289      2.00000
      5     -12.2554      2.00000
      6     -12.2546      2.00000
      7      -9.2452      2.00000
      8      -9.2451      2.00000
      9      -9.1516      2.00000
     10      -9.1500      2.00000
     11      -9.0632      2.00000
     12      -9.0614      2.00000
     13      -9.0236      2.00000
     14      -9.0232      2.00000
     15      -9.0114      2.00000
     16      -9.0080      2.00000
     17      -8.9163      2.00000
     18      -8.8866      2.00000
     19      -8.8517      2.00000
     20      -8.7971      2.00000
     21      -8.7696      2.00000
     22      -8.6670      2.00000
     23      -8.6656      2.00000
     24      -8.6364      2.00000
     25      -8.6333      2.00000
     26      -8.5781      2.00000
     27      -8.4823      2.00000
     28      -8.4645      2.00000
     29      -8.3307      2.00000
     30      -8.3237      2.00000
     31      -8.2903      2.00000
     32      -8.2888      2.00000
     33      -8.2495      2.00000
     34      -8.2079      2.00000
     35      -8.1682      2.00000
     36      -8.0465      2.00000
     37      -5.1090      2.00000
     38      -4.7810      2.00000
     39      -4.7788      2.00000
     40      -4.5454      2.00000
     41      -3.8202      2.00000
     42      -3.3834      2.00000
     43      -3.2976      2.00000
     44      -3.0876      2.00000
     45      -3.0656      2.00000
     46      -2.8182      2.00000
     47      -2.7694      2.00000
     48      -2.3489      2.00000
     49      -2.2018      2.00000
     50      -1.9765      2.00000
     51      -1.8583      2.00019
     52      -1.7633      2.00206
     53      -1.5062      2.07084
     54      -1.4345      2.01614
     55       0.5036     -0.00000
     56       0.6082     -0.00000
     57       1.8646     -0.00000
     58       2.4566     -0.00000
     59       2.6992     -0.00000
     60       2.9316     -0.00000
     61       3.4141     -0.00000
     62       3.5391     -0.00000
     63       4.1505     -0.00000
     64       4.2579      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3807      2.00000
      2     -13.3622      2.00000
      3     -13.0674      2.00000
      4     -12.9982      2.00000
      5     -12.1990      2.00000
      6     -12.1989      2.00000
      7      -9.1703      2.00000
      8      -9.1698      2.00000
      9      -9.0920      2.00000
     10      -9.0893      2.00000
     11      -9.0722      2.00000
     12      -9.0717      2.00000
     13      -9.0210      2.00000
     14      -9.0202      2.00000
     15      -8.9996      2.00000
     16      -8.9978      2.00000
     17      -8.8746      2.00000
     18      -8.8357      2.00000
     19      -8.8057      2.00000
     20      -8.7406      2.00000
     21      -8.7131      2.00000
     22      -8.6808      2.00000
     23      -8.6633      2.00000
     24      -8.6456      2.00000
     25      -8.5845      2.00000
     26      -8.5522      2.00000
     27      -8.4246      2.00000
     28      -8.3577      2.00000
     29      -8.3265      2.00000
     30      -8.3244      2.00000
     31      -8.2792      2.00000
     32      -8.2728      2.00000
     33      -8.1447      2.00000
     34      -8.1381      2.00000
     35      -8.0521      2.00000
     36      -8.0050      2.00000
     37      -5.1360      2.00000
     38      -4.9776      2.00000
     39      -4.8688      2.00000
     40      -4.8240      2.00000
     41      -4.4789      2.00000
     42      -4.0949      2.00000
     43      -3.6560      2.00000
     44      -3.4005      2.00000
     45      -3.2845      2.00000
     46      -3.0884      2.00000
     47      -2.8326      2.00000
     48      -2.6781      2.00000
     49      -2.4302      2.00000
     50      -2.2677      2.00000
     51      -2.1878      2.00000
     52      -2.1489      2.00000
     53      -1.5588      2.05504
     54      -1.5187      2.06923
     55       0.7848     -0.00000
     56       0.8367     -0.00000
     57       2.0563     -0.00000
     58       2.6585     -0.00000
     59       2.9597     -0.00000
     60       3.1132     -0.00000
     61       3.7623     -0.00000
     62       3.9887     -0.00000
     63       4.0184     -0.00000
     64       4.0558     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3807      2.00000
      2     -13.3622      2.00000
      3     -13.0674      2.00000
      4     -12.9982      2.00000
      5     -12.1990      2.00000
      6     -12.1989      2.00000
      7      -9.1703      2.00000
      8      -9.1698      2.00000
      9      -9.0920      2.00000
     10      -9.0893      2.00000
     11      -9.0722      2.00000
     12      -9.0717      2.00000
     13      -9.0210      2.00000
     14      -9.0202      2.00000
     15      -8.9996      2.00000
     16      -8.9978      2.00000
     17      -8.8746      2.00000
     18      -8.8357      2.00000
     19      -8.8057      2.00000
     20      -8.7406      2.00000
     21      -8.7131      2.00000
     22      -8.6808      2.00000
     23      -8.6633      2.00000
     24      -8.6456      2.00000
     25      -8.5845      2.00000
     26      -8.5522      2.00000
     27      -8.4246      2.00000
     28      -8.3577      2.00000
     29      -8.3265      2.00000
     30      -8.3244      2.00000
     31      -8.2792      2.00000
     32      -8.2728      2.00000
     33      -8.1447      2.00000
     34      -8.1381      2.00000
     35      -8.0521      2.00000
     36      -8.0050      2.00000
     37      -5.1360      2.00000
     38      -4.9776      2.00000
     39      -4.8688      2.00000
     40      -4.8240      2.00000
     41      -4.4789      2.00000
     42      -4.0949      2.00000
     43      -3.6560      2.00000
     44      -3.4005      2.00000
     45      -3.2845      2.00000
     46      -3.0884      2.00000
     47      -2.8326      2.00000
     48      -2.6781      2.00000
     49      -2.4302      2.00000
     50      -2.2677      2.00000
     51      -2.1878      2.00000
     52      -2.1489      2.00000
     53      -1.5588      2.05504
     54      -1.5187      2.06923
     55       0.7848     -0.00000
     56       0.8367     -0.00000
     57       2.0563     -0.00000
     58       2.6585     -0.00000
     59       2.9597     -0.00000
     60       3.1132     -0.00000
     61       3.7623     -0.00000
     62       3.9887     -0.00000
     63       4.0184     -0.00000
     64       4.0558     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3359      2.00000
      2     -13.3358      2.00000
      3     -13.0057      2.00000
      4     -13.0054      2.00000
      5     -12.1709      2.00000
      6     -12.1708      2.00000
      7      -9.1202      2.00000
      8      -9.1202      2.00000
      9      -9.0998      2.00000
     10      -9.0997      2.00000
     11      -9.0658      2.00000
     12      -9.0658      2.00000
     13      -9.0196      2.00000
     14      -9.0195      2.00000
     15      -8.9708      2.00000
     16      -8.9708      2.00000
     17      -8.8465      2.00000
     18      -8.8465      2.00000
     19      -8.7444      2.00000
     20      -8.7444      2.00000
     21      -8.6726      2.00000
     22      -8.6726      2.00000
     23      -8.6497      2.00000
     24      -8.6496      2.00000
     25      -8.5435      2.00000
     26      -8.5434      2.00000
     27      -8.3490      2.00000
     28      -8.3489      2.00000
     29      -8.3169      2.00000
     30      -8.3169      2.00000
     31      -8.2181      2.00000
     32      -8.2180      2.00000
     33      -8.1064      2.00000
     34      -8.1064      2.00000
     35      -8.0153      2.00000
     36      -8.0151      2.00000
     37      -5.2056      2.00000
     38      -5.2056      2.00000
     39      -5.0824      2.00000
     40      -5.0823      2.00000
     41      -4.6323      2.00000
     42      -4.6322      2.00000
     43      -3.4319      2.00000
     44      -3.4319      2.00000
     45      -3.3103      2.00000
     46      -3.3102      2.00000
     47      -2.6523      2.00000
     48      -2.6522      2.00000
     49      -2.4873      2.00000
     50      -2.4872      2.00000
     51      -2.4065      2.00000
     52      -2.4065      2.00000
     53      -1.5799      2.04532
     54      -1.5799      2.04534
     55       0.8788     -0.00000
     56       0.8790     -0.00000
     57       2.2868     -0.00000
     58       2.2869     -0.00000
     59       2.9457     -0.00000
     60       2.9457     -0.00000
     61       3.7899     -0.00000
     62       3.7900     -0.00000
     63       4.1613     -0.00000
     64       4.1613     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4587      2.00000
      2     -13.4587      2.00000
      3     -13.1217      2.00000
      4     -13.1214      2.00000
      5     -12.2834      2.00000
      6     -12.2833      2.00000
      7      -9.2726      2.00000
      8      -9.2725      2.00000
      9      -9.1915      2.00000
     10      -9.1915      2.00000
     11      -9.0773      2.00000
     12      -9.0773      2.00000
     13      -9.0163      2.00000
     14      -9.0163      2.00000
     15      -8.9965      2.00000
     16      -8.9965      2.00000
     17      -8.8949      2.00000
     18      -8.8948      2.00000
     19      -8.8713      2.00000
     20      -8.8712      2.00000
     21      -8.7379      2.00000
     22      -8.7379      2.00000
     23      -8.6452      2.00000
     24      -8.6451      2.00000
     25      -8.6196      2.00000
     26      -8.6195      2.00000
     27      -8.4944      2.00000
     28      -8.4944      2.00000
     29      -8.4086      2.00000
     30      -8.4085      2.00000
     31      -8.3353      2.00000
     32      -8.3352      2.00000
     33      -8.2625      2.00000
     34      -8.2624      2.00000
     35      -8.1890      2.00000
     36      -8.1889      2.00000
     37      -4.9700      2.00000
     38      -4.9699      2.00000
     39      -4.1286      2.00000
     40      -4.1286      2.00000
     41      -3.7107      2.00000
     42      -3.7107      2.00000
     43      -2.6480      2.00000
     44      -2.6479      2.00000
     45      -2.6476      2.00000
     46      -2.6475      2.00000
     47      -2.3887      2.00000
     48      -2.3887      2.00000
     49      -2.1648      2.00000
     50      -2.1646      2.00000
     51      -1.4853      2.06818
     52      -1.4853      2.06816
     53      -1.4761      2.06421
     54      -1.4760      2.06417
     55       0.6052     -0.00000
     56       0.6054     -0.00000
     57       2.0446     -0.00000
     58       2.0448     -0.00000
     59       2.2420     -0.00000
     60       2.2421     -0.00000
     61       2.9416     -0.00000
     62       2.9419     -0.00000
     63       3.9385     -0.00000
     64       3.9385     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4258      2.00000
      2     -13.4258      2.00000
      3     -13.0930      2.00000
      4     -13.0928      2.00000
      5     -12.2535      2.00000
      6     -12.2534      2.00000
      7      -9.2450      2.00000
      8      -9.2450      2.00000
      9      -9.1522      2.00000
     10      -9.1521      2.00000
     11      -9.0664      2.00000
     12      -9.0664      2.00000
     13      -9.0221      2.00000
     14      -9.0220      2.00000
     15      -9.0096      2.00000
     16      -9.0095      2.00000
     17      -8.8842      2.00000
     18      -8.8842      2.00000
     19      -8.8278      2.00000
     20      -8.8278      2.00000
     21      -8.7364      2.00000
     22      -8.7363      2.00000
     23      -8.6476      2.00000
     24      -8.6476      2.00000
     25      -8.6036      2.00000
     26      -8.6036      2.00000
     27      -8.4720      2.00000
     28      -8.4720      2.00000
     29      -8.3723      2.00000
     30      -8.3723      2.00000
     31      -8.3106      2.00000
     32      -8.3105      2.00000
     33      -8.2755      2.00000
     34      -8.2754      2.00000
     35      -8.1344      2.00000
     36      -8.1343      2.00000
     37      -4.9675      2.00000
     38      -4.9675      2.00000
     39      -4.2683      2.00000
     40      -4.2682      2.00000
     41      -3.9020      2.00000
     42      -3.9019      2.00000
     43      -3.0873      2.00000
     44      -3.0873      2.00000
     45      -2.6210      2.00000
     46      -2.6208      2.00000
     47      -2.5045      2.00000
     48      -2.5045      2.00000
     49      -2.3175      2.00000
     50      -2.3174      2.00000
     51      -1.9627      2.00001
     52      -1.9626      2.00001
     53      -1.4768      2.06460
     54      -1.4768      2.06457
     55       0.7959     -0.00000
     56       0.7961     -0.00000
     57       2.3926     -0.00000
     58       2.3927     -0.00000
     59       2.6670     -0.00000
     60       2.6671     -0.00000
     61       3.3590     -0.00000
     62       3.3594     -0.00000
     63       3.9968     -0.00000
     64       3.9969     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3599      2.00000
      2     -13.3598      2.00000
      3     -13.0354      2.00000
      4     -13.0352      2.00000
      5     -12.1939      2.00000
      6     -12.1938      2.00000
      7      -9.1713      2.00000
      8      -9.1713      2.00000
      9      -9.0949      2.00000
     10      -9.0948      2.00000
     11      -9.0746      2.00000
     12      -9.0746      2.00000
     13      -9.0217      2.00000
     14      -9.0217      2.00000
     15      -8.9984      2.00000
     16      -8.9983      2.00000
     17      -8.8655      2.00000
     18      -8.8655      2.00000
     19      -8.7447      2.00000
     20      -8.7447      2.00000
     21      -8.7181      2.00000
     22      -8.7180      2.00000
     23      -8.6531      2.00000
     24      -8.6531      2.00000
     25      -8.5698      2.00000
     26      -8.5698      2.00000
     27      -8.3855      2.00000
     28      -8.3855      2.00000
     29      -8.3288      2.00000
     30      -8.3287      2.00000
     31      -8.2726      2.00000
     32      -8.2725      2.00000
     33      -8.2251      2.00000
     34      -8.2250      2.00000
     35      -8.0364      2.00000
     36      -8.0363      2.00000
     37      -5.1198      2.00000
     38      -5.1198      2.00000
     39      -4.8107      2.00000
     40      -4.8106      2.00000
     41      -4.4809      2.00000
     42      -4.4808      2.00000
     43      -3.3514      2.00000
     44      -3.3513      2.00000
     45      -2.7525      2.00000
     46      -2.7524      2.00000
     47      -2.5534      2.00000
     48      -2.5533      2.00000
     49      -2.4449      2.00000
     50      -2.4449      2.00000
     51      -2.3107      2.00000
     52      -2.3107      2.00000
     53      -1.5613      2.05388
     54      -1.5613      2.05390
     55       0.9628     -0.00000
     56       0.9630     -0.00000
     57       2.4238     -0.00000
     58       2.4240     -0.00000
     59       2.6967     -0.00000
     60       2.6968     -0.00000
     61       3.3937     -0.00000
     62       3.3938     -0.00000
     63       4.1243     -0.00000
     64       4.1245     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3269      2.00000
      2     -13.3269      2.00000
      3     -13.0065      2.00000
      4     -13.0063      2.00000
      5     -12.1643      2.00000
      6     -12.1642      2.00000
      7      -9.1196      2.00000
      8      -9.1196      2.00000
      9      -9.1060      2.00000
     10      -9.1060      2.00000
     11      -9.0757      2.00000
     12      -9.0756      2.00000
     13      -9.0124      2.00000
     14      -9.0123      2.00000
     15      -8.9734      2.00000
     16      -8.9733      2.00000
     17      -8.8622      2.00000
     18      -8.8622      2.00000
     19      -8.7122      2.00000
     20      -8.7122      2.00000
     21      -8.6885      2.00000
     22      -8.6885      2.00000
     23      -8.6571      2.00000
     24      -8.6571      2.00000
     25      -8.5498      2.00000
     26      -8.5497      2.00000
     27      -8.3534      2.00000
     28      -8.3533      2.00000
     29      -8.3080      2.00000
     30      -8.3079      2.00000
     31      -8.2326      2.00000
     32      -8.2325      2.00000
     33      -8.1279      2.00000
     34      -8.1278      2.00000
     35      -8.0213      2.00000
     36      -8.0211      2.00000
     37      -5.2201      2.00000
     38      -5.2200      2.00000
     39      -5.2075      2.00000
     40      -5.2074      2.00000
     41      -4.8461      2.00000
     42      -4.8460      2.00000
     43      -3.2212      2.00000
     44      -3.2212      2.00000
     45      -2.8161      2.00000
     46      -2.8160      2.00000
     47      -2.6083      2.00000
     48      -2.6083      2.00000
     49      -2.5034      2.00000
     50      -2.5033      2.00000
     51      -2.3434      2.00000
     52      -2.3433      2.00000
     53      -1.6122      2.03119
     54      -1.6122      2.03121
     55       0.9831     -0.00000
     56       0.9832     -0.00000
     57       2.3258     -0.00000
     58       2.3260     -0.00000
     59       2.5047     -0.00000
     60       2.5047     -0.00000
     61       3.3202     -0.00000
     62       3.3202     -0.00000
     63       4.0906     -0.00000
     64       4.0907     -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
-19.785   0.000  -0.000   0.019  -0.000 -19.767   0.000  -0.000
  0.000 -19.837   0.011   0.000  -0.017   0.000 -19.818   0.011
 -0.000   0.011 -19.861   0.000   0.004  -0.000   0.011 -19.841
  0.019   0.000   0.000 -19.844   0.000   0.019   0.000   0.000
 -0.000  -0.017   0.004   0.000 -19.784  -0.000  -0.016   0.004
-19.767   0.000  -0.000   0.019  -0.000 -19.730   0.000  -0.000
  0.000 -19.818   0.011   0.000  -0.016   0.000 -19.780   0.010
 -0.000   0.011 -19.841   0.000   0.004  -0.000   0.010 -19.802
  0.019   0.000   0.000 -19.824   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.765  -0.000  -0.016   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.018  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.029  -0.046  -0.000  -0.002  -0.000   0.028  -0.045
  0.026  -0.000   0.000  -0.044  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.019  -0.000  -0.036  -0.000  -0.042  -0.018
 -0.000   0.031  -0.049  -0.000  -0.002  -0.000   0.030  -0.048
  0.028  -0.000   0.000  -0.047  -0.000   0.027  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.678   0.000  -0.000   1.022   0.000  -1.529  -0.000   0.000  -0.978  -0.000  -0.000   0.000  -0.000  -0.000  -0.400  -0.000
  0.000   2.910   0.095   0.000   0.325  -0.000  -0.794  -0.079  -0.000  -0.306  -0.437   0.102  -0.088  -0.080  -0.000  -0.052
 -0.000   0.095   2.660   0.000   0.320   0.000  -0.079  -0.592  -0.000  -0.302   0.645  -0.107  -0.096   0.024  -0.000  -0.007
  1.022   0.000   0.000   3.863   0.000  -0.980  -0.000  -0.000  -1.731  -0.000  -0.000   0.000  -0.000  -0.000  -0.456   0.000
  0.000   0.325   0.320   0.000   4.712  -0.000  -0.305  -0.300  -0.000  -2.526  -0.145   0.101  -0.491  -0.210  -0.000   0.017
 -1.529  -0.000   0.000  -0.980  -0.000   1.383   0.000  -0.000   0.937   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.794  -0.079  -0.000  -0.305   0.000   0.680   0.065   0.000   0.288   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.592  -0.000  -0.300  -0.000   0.065   0.524   0.000   0.282  -0.666   0.167   0.125   0.043  -0.000  -0.028
 -0.978  -0.000  -0.000  -1.731  -0.000   0.937   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.502  -0.000
 -0.000  -0.306  -0.302  -0.000  -2.526   0.000   0.288   0.282   0.000   2.343   0.137  -0.094   0.525   0.202   0.000  -0.089
 -0.000  -0.437   0.645  -0.000  -0.145   0.000   0.447  -0.666   0.000   0.137   2.643  -0.668  -0.081   0.221   0.000   0.036
  0.000   0.102  -0.107   0.000   0.101  -0.000  -0.135   0.167  -0.000  -0.094  -0.668   0.212   0.006  -0.069  -0.000  -0.007
 -0.000  -0.088  -0.096  -0.000  -0.491   0.000   0.145   0.125   0.000   0.525  -0.081   0.006   0.196   0.049   0.000  -0.040
 -0.000  -0.080   0.024  -0.000  -0.210   0.000   0.033   0.043   0.000   0.202   0.221  -0.069   0.049   0.081   0.000  -0.008
 -0.400  -0.000  -0.000  -0.456  -0.000   0.337   0.000  -0.000   0.502   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.052  -0.007   0.000   0.017  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.073  -0.079   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.087   0.023  -0.008  -0.021  -0.000   0.001
  0.111   0.000   0.000   0.020   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0188: real time      0.0194
    FORLOC:  cpu time      0.0007: real time      0.0021
    FORNL :  cpu time      0.0953: real time      0.0994
    STRESS:  cpu time      1.4248: real time      1.4327
    FORCOR:  cpu time      0.0102: real time      0.0138
    FORHAR:  cpu time      0.0027: real time      0.0042
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0001: real time      0.0006

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5544.29659  5527.40900-10123.28726     0.00000     0.00001     0.06192
  Hartree  8351.17037  8350.59499 -6478.39485    -0.00000    -0.00019     0.03018
  E(xc)    -506.35539  -506.43938  -507.62964    -0.00000    -0.00000     0.00013
  Local  -15060.49121-15045.71303 15430.60988     0.00001     0.00036    -0.08979
  n-local   -80.01534   -80.47863   -81.78431     0.00000    -0.00003     0.00061
  augment    89.97028    89.88471    87.63550     0.00044     0.00012     0.00026
  Kinetic  1382.10364  1383.60233  1395.54900    -0.00000    -0.00019    -0.00167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.66847    -4.48743    -0.64908     0.00045     0.00007     0.00164
  in kB      -8.66407   -14.56995    -2.10747     0.00146     0.00022     0.00533
  external pressure =       -8.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.702E-02 -.404E+02 0.114E+04   -.685E-02 0.356E+02 -.113E+04   -.122E-02 0.391E+01 -.452E+01   0.445E-05 -.210E-03 -.238E-02
   0.526E-02 0.112E+01 0.163E+03   -.516E-02 -.151E+01 -.162E+03   -.538E-03 0.289E+00 -.937E+00   0.605E-06 -.472E-04 -.463E-03
   0.541E-02 0.108E+02 -.827E+03   -.524E-02 -.868E+01 0.829E+03   -.116E-02 -.165E+01 -.107E+01   -.330E-05 0.211E-03 0.921E-03
   -.539E-02 0.108E+02 0.827E+03   0.524E-02 -.868E+01 -.829E+03   -.567E-03 -.165E+01 0.107E+01   -.304E-05 0.245E-03 -.119E-02
   -.527E-02 0.113E+01 -.163E+03   0.516E-02 -.152E+01 0.162E+03   -.560E-03 0.288E+00 0.940E+00   -.543E-05 -.588E-05 -.510E-03
   -.703E-02 -.404E+02 -.114E+04   0.685E-02 0.356E+02 0.113E+04   0.979E-04 0.391E+01 0.452E+01   -.114E-04 -.568E-04 0.264E-02
   0.597E-02 0.330E+02 0.600E+03   -.623E-02 -.356E+02 -.603E+03   0.937E-04 0.288E+01 0.354E+01   -.114E-05 -.293E-04 -.214E-02
   0.454E-02 -.158E+01 0.816E+02   -.480E-02 0.151E+01 -.823E+02   0.194E-03 0.749E-01 0.104E+01   0.273E-05 -.152E-04 -.113E-03
   0.464E-02 -.844E+01 -.407E+03   -.486E-02 0.868E+01 0.406E+03   0.427E-04 -.191E-01 0.140E+01   0.279E-05 -.821E-04 0.195E-03
   -.465E-02 -.844E+01 0.407E+03   0.486E-02 0.868E+01 -.406E+03   0.855E-04 -.193E-01 -.140E+01   -.357E-05 -.208E-04 -.353E-03
   -.457E-02 -.159E+01 -.816E+02   0.480E-02 0.152E+01 0.823E+02   0.150E-05 0.744E-01 -.104E+01   -.260E-05 0.402E-04 -.346E-03
   -.599E-02 0.330E+02 -.600E+03   0.622E-02 -.356E+02 0.603E+03   0.987E-04 0.288E+01 -.354E+01   -.847E-06 -.221E-04 0.226E-02
 -----------------------------------------------------------------------------------------------
   -.521E-04 -.110E+02 0.103E-02   -.289E-13 0.000E+00 0.568E-12   -.343E-02 0.110E+02 0.387E-02   -.208E-04 0.637E-05 -.148E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000745     -0.913241      0.910887
      2.22730      5.13108      4.09549        -0.000147     -0.096565      0.225446
      0.12405      5.13108      7.73840        -0.000707      0.483891      0.319532
      2.22726      1.70963      1.66682        -0.000428      0.483858     -0.321358
      0.12401      1.70963      5.30990        -0.000379     -0.096562     -0.223417
      2.22726      1.70963      8.95281         0.000199     -0.913105     -0.909019
      0.12405      2.55350      0.45258         0.000128      0.301885     -0.257177
      2.22730      2.55350      4.09549         0.000227      0.003536      0.316778
      0.12405      2.55350      7.73840         0.000119      0.220459      0.653291
      2.22726      5.97495      1.66682         0.000581      0.220410     -0.652154
      0.12401      5.97495      5.30990         0.000527      0.003574     -0.318601
      2.22726      5.97495      8.95281         0.000625      0.301859      0.255792
 -----------------------------------------------------------------------------------
    total drift:                               -0.003502     -0.000605      0.003417


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -34.85573978 eV

  energy  without entropy=      -34.89276775  energy(sigma->0) =      -34.86808243
 


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


    POTLOK:  cpu time      0.0117: real time      0.0181


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


 stress matrix after NEB project (eV)
     -2.66847      0.00045      0.00164
      0.00045     -4.48743      0.00007
      0.00164      0.00007     -0.64908
  FORCES: max atom, RMS     1.288439    0.495777
  FORCE total and by dimension    1.717422    0.913105
  Stress total and by dimension    5.261091    4.487433


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


    WAVPRE:  cpu time      0.0117: real time      0.0239
    FEWALD:  cpu time      0.0006: real time      0.0006
    ORTHCH:  cpu time      0.0602: real time      0.0606
     LOOP+:  cpu time     12.2057: real time     12.5482


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


    POTLOK:  cpu time      0.0093: real time      0.0097
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      0.5331: real time      0.5332
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5641: real time      0.5647

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8402293E-01  (-0.5250941E+01)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7880722 magnetization 

 Broyden mixing:
  rms(total) = 0.15536E+00    rms(broyden)= 0.15536E+00
  rms(prec ) = 0.15705E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10248.59485445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46368507
  PAW double counting   =     10758.13459974   -10530.43952654
  entropy T*S    EENTRO =         0.03605033
  eigenvalues    EBANDS =      -789.63186265
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.93975481 eV

  energy without entropy =      -34.97580514  energy(sigma->0) =      -34.95177159


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




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


    POTLOK:  cpu time      0.0084: real time      0.0198
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5584: real time      0.5588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5880: real time      0.5998

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.4155000E-01  (-0.4729866E-01)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7744217 magnetization 

 Broyden mixing:
  rms(total) = 0.56787E-01    rms(broyden)= 0.56782E-01
  rms(prec ) = 0.58771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  0.7933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10248.26946962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46108722
  PAW double counting   =     10781.56298288   -10553.97911691
  entropy T*S    EENTRO =         0.03544559
  eigenvalues    EBANDS =      -789.88438765
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.98130481 eV

  energy without entropy =      -35.01675040  energy(sigma->0) =      -34.99312000


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




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


    POTLOK:  cpu time      0.0084: real time      0.0201
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5561: real time      0.5565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5857: real time      0.5976

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1295857E-02  (-0.6879235E-03)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7775618 magnetization 

 Broyden mixing:
  rms(total) = 0.42437E-01    rms(broyden)= 0.42437E-01
  rms(prec ) = 0.43394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3280
  1.1923  1.4637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.85664152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46027174
  PAW double counting   =     10778.72102200   -10551.12526170
  entropy T*S    EENTRO =         0.03577444
  eigenvalues    EBANDS =      -790.30732760
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.98000895 eV

  energy without entropy =      -35.01578339  energy(sigma->0) =      -34.99193376


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




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


    POTLOK:  cpu time      0.0084: real time      0.0195
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5705: real time      0.5709
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5998: real time      0.6113

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.7895735E-03  (-0.3269133E-03)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7783691 magnetization 

 Broyden mixing:
  rms(total) = 0.16149E-01    rms(broyden)= 0.16149E-01
  rms(prec ) = 0.16428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4058
  2.2476  1.1160  0.8537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.53479589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46304471
  PAW double counting   =     10774.40363539   -10546.81511805
  entropy T*S    EENTRO =         0.03556685
  eigenvalues    EBANDS =      -790.62370607
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97921938 eV

  energy without entropy =      -35.01478623  energy(sigma->0) =      -34.99107499


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




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


    POTLOK:  cpu time      0.0089: real time      0.0194
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5621: real time      0.5622
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0191: real time      0.0191
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5933: real time      0.6039

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.6404778E-04  (-0.8318563E-04)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7785654 magnetization 

 Broyden mixing:
  rms(total) = 0.64385E-02    rms(broyden)= 0.64384E-02
  rms(prec ) = 0.66602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3071
  2.5356  0.9639  0.9639  0.7651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.46840002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46223778
  PAW double counting   =     10774.13466840   -10546.54561502
  entropy T*S    EENTRO =         0.03569409
  eigenvalues    EBANDS =      -790.69002235
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97928343 eV

  energy without entropy =      -35.01497752  energy(sigma->0) =      -34.99118146


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




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


    POTLOK:  cpu time      0.0083: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5389: real time      0.5392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0187: real time      0.0187
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5687: real time      0.5805

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2385144E-04  (-0.6963062E-05)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788767 magnetization 

 Broyden mixing:
  rms(total) = 0.54761E-02    rms(broyden)= 0.54761E-02
  rms(prec ) = 0.56211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3215
  2.5354  1.2142  1.2142  0.8219  0.8219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.42268275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46182063
  PAW double counting   =     10774.05606974   -10546.46460251
  entropy T*S    EENTRO =         0.03562279
  eigenvalues    EBANDS =      -790.73768886
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97930728 eV

  energy without entropy =      -35.01493006  energy(sigma->0) =      -34.99118154


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0194
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4841: real time      0.4841
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0195: real time      0.0195
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5150: real time      0.5261

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3160713E-04  (-0.2577911E-05)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788477 magnetization 

 Broyden mixing:
  rms(total) = 0.30184E-02    rms(broyden)= 0.30184E-02
  rms(prec ) = 0.31000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3940
  2.6210  1.5543  1.5543  0.9574  0.9574  0.7198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.39638816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46153534
  PAW double counting   =     10774.60123892   -10547.00801340
  entropy T*S    EENTRO =         0.03563214
  eigenvalues    EBANDS =      -790.76549742
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97933888 eV

  energy without entropy =      -35.01497103  energy(sigma->0) =      -34.99121626


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0095: real time      0.0188
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      0.4975: real time      0.4976
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5284: real time      0.5378

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4522232E-04  (-0.2270042E-05)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788572 magnetization 

 Broyden mixing:
  rms(total) = 0.62861E-03    rms(broyden)= 0.62860E-03
  rms(prec ) = 0.74212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3488
  2.7389  1.6910  1.1900  1.0769  1.0769  0.7679  0.9003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.36113139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46134994
  PAW double counting   =     10775.04261454   -10547.44792423
  entropy T*S    EENTRO =         0.03563379
  eigenvalues    EBANDS =      -790.80208044
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97938411 eV

  energy without entropy =      -35.01501789  energy(sigma->0) =      -34.99126203


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0164
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4389: real time      0.4392
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.4682: real time      0.4769

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2092826E-04  (-0.2707614E-06)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788431 magnetization 

 Broyden mixing:
  rms(total) = 0.41941E-03    rms(broyden)= 0.41941E-03
  rms(prec ) = 0.51407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3841
  2.7914  1.9016  1.3920  1.3920  0.9597  0.9597  0.9352  0.7414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.34358909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46130012
  PAW double counting   =     10775.09357148   -10547.49863246
  entropy T*S    EENTRO =         0.03562550
  eigenvalues    EBANDS =      -790.81983426
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97940503 eV

  energy without entropy =      -35.01503053  energy(sigma->0) =      -34.99128020


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0196
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4243: real time      0.4245
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4535: real time      0.4653

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1983051E-04  (-0.2511258E-06)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788466 magnetization 

 Broyden mixing:
  rms(total) = 0.24128E-03    rms(broyden)= 0.24128E-03
  rms(prec ) = 0.32105E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3991
  2.5070  2.5070  1.5790  1.5790  0.9639  0.9639  0.8022  0.8022  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.32303461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46118586
  PAW double counting   =     10775.11119494   -10547.51606102
  entropy T*S    EENTRO =         0.03563462
  eigenvalues    EBANDS =      -790.84049834
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97942486 eV

  energy without entropy =      -35.01505948  energy(sigma->0) =      -34.99130307


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0187: real time      0.0190
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4431: real time      0.4434
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4828: real time      0.4834

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1057849E-04  (-0.1282606E-06)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788435 magnetization 

 Broyden mixing:
  rms(total) = 0.11711E-03    rms(broyden)= 0.11711E-03
  rms(prec ) = 0.18534E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4641
  3.2902  2.5131  1.5447  1.5447  1.2056  1.2056  0.9216  0.9216  0.7471  0.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.30200888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46105678
  PAW double counting   =     10775.12409987   -10547.52890619
  entropy T*S    EENTRO =         0.03563614
  eigenvalues    EBANDS =      -790.86146685
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97943544 eV

  energy without entropy =      -35.01507158  energy(sigma->0) =      -34.99131416


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0195
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4508: real time      0.4511
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4615: real time      0.4730

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.5331192E-05  (-0.8570631E-07)
 number of electron     107.9999918 magnetization 
 augmentation part       29.7788435 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =       973.48254059
  -Hartree energ DENC   =    -10247.27746026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.46091488
  PAW double counting   =     10775.14680155   -10547.55150260
  entropy T*S    EENTRO =         0.03564142
  eigenvalues    EBANDS =      -790.88598944
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.97944077 eV

  energy without entropy =      -35.01508219  energy(sigma->0) =      -34.99132125


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4296       2 -42.0291       3 -41.6685       4 -41.6704       5 -42.0174
       6 -42.3567       7 -91.1165       8 -91.7918       9 -92.0752      10 -92.1301
      11 -91.7940      12 -91.1367
 
 
 
 E-fermi :  -1.2871     XC(G=0):  -6.3108     alpha+bet : -4.2771

 Fermi energy:        -1.2871025510

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5207      2.00000
      2     -13.4332      2.00000
      3     -13.2256      2.00000
      4     -13.0485      2.00000
      5     -12.3818      2.00000
      6     -12.3042      2.00000
      7      -9.2828      2.00000
      8      -9.2285      2.00000
      9      -9.1964      2.00000
     10      -9.1288      2.00000
     11      -9.0812      2.00000
     12      -9.0424      2.00000
     13      -9.0309      2.00000
     14      -9.0107      2.00000
     15      -8.9815      2.00000
     16      -8.9764      2.00000
     17      -8.9642      2.00000
     18      -8.9536      2.00000
     19      -8.8706      2.00000
     20      -8.8286      2.00000
     21      -8.7939      2.00000
     22      -8.6915      2.00000
     23      -8.6767      2.00000
     24      -8.6739      2.00000
     25      -8.6111      2.00000
     26      -8.5887      2.00000
     27      -8.5116      2.00000
     28      -8.5085      2.00000
     29      -8.3611      2.00000
     30      -8.3466      2.00000
     31      -8.3021      2.00000
     32      -8.2785      2.00000
     33      -8.2750      2.00000
     34      -8.1651      2.00000
     35      -8.1005      2.00000
     36      -8.0507      2.00000
     37      -5.3840      2.00000
     38      -5.0876      2.00000
     39      -5.0298      2.00000
     40      -4.2565      2.00000
     41      -3.9104      2.00000
     42      -3.3440      2.00000
     43      -3.0591      2.00000
     44      -3.0165      2.00000
     45      -2.6888      2.00000
     46      -2.3285      2.00000
     47      -2.2281      2.00000
     48      -1.9291      2.00005
     49      -1.9018      2.00012
     50      -1.7749      2.00303
     51      -1.5296      2.07087
     52      -1.5068      2.06510
     53      -1.3848      1.72764
     54      -1.2603      0.77581
     55      -0.3737     -0.00000
     56       0.2646     -0.00000
     57       1.4481     -0.00000
     58       1.8565     -0.00000
     59       2.4325     -0.00000
     60       2.5063     -0.00000
     61       2.8557     -0.00000
     62       3.0707     -0.00000
     63       3.8054     -0.00000
     64       4.1246     -0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4760      2.00000
      2     -13.3978      2.00000
      3     -13.1898      2.00000
      4     -13.0342      2.00000
      5     -12.3567      2.00000
      6     -12.2781      2.00000
      7      -9.2547      2.00000
      8      -9.2015      2.00000
      9      -9.1573      2.00000
     10      -9.0875      2.00000
     11      -9.0693      2.00000
     12      -9.0342      2.00000
     13      -9.0279      2.00000
     14      -9.0212      2.00000
     15      -8.9803      2.00000
     16      -8.9648      2.00000
     17      -8.9456      2.00000
     18      -8.9419      2.00000
     19      -8.8624      2.00000
     20      -8.7942      2.00000
     21      -8.7736      2.00000
     22      -8.6895      2.00000
     23      -8.6784      2.00000
     24      -8.6597      2.00000
     25      -8.6103      2.00000
     26      -8.5917      2.00000
     27      -8.4998      2.00000
     28      -8.4872      2.00000
     29      -8.3420      2.00000
     30      -8.3326      2.00000
     31      -8.3032      2.00000
     32      -8.2972      2.00000
     33      -8.2401      2.00000
     34      -8.1278      2.00000
     35      -8.0718      2.00000
     36      -8.0143      2.00000
     37      -5.2783      2.00000
     38      -5.0071      2.00000
     39      -4.9566      2.00000
     40      -4.3240      2.00000
     41      -3.8627      2.00000
     42      -3.5720      2.00000
     43      -3.4298      2.00000
     44      -3.1742      2.00000
     45      -3.1161      2.00000
     46      -2.9851      2.00000
     47      -2.5090      2.00000
     48      -2.3480      2.00000
     49      -2.1325      2.00000
     50      -1.9897      2.00001
     51      -1.7742      2.00307
     52      -1.7618      2.00400
     53      -1.5531      2.06797
     54      -1.4061      1.83560
     55       0.2157     -0.00000
     56       0.5455     -0.00000
     57       1.7444     -0.00000
     58       2.4289     -0.00000
     59       2.9046     -0.00000
     60       3.0432     -0.00000
     61       3.3689     -0.00000
     62       3.5622     -0.00000
     63       3.7985     -0.00000
     64       4.2499      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3868      2.00000
      2     -13.3252      2.00000
      3     -13.1086      2.00000
      4     -13.0156      2.00000
      5     -12.3061      2.00000
      6     -12.2255      2.00000
      7      -9.1787      2.00000
      8      -9.1264      2.00000
      9      -9.0972      2.00000
     10      -9.0768      2.00000
     11      -9.0378      2.00000
     12      -9.0317      2.00000
     13      -9.0146      2.00000
     14      -9.0077      2.00000
     15      -8.9821      2.00000
     16      -8.9499      2.00000
     17      -8.8863      2.00000
     18      -8.8547      2.00000
     19      -8.8356      2.00000
     20      -8.7580      2.00000
     21      -8.7246      2.00000
     22      -8.6935      2.00000
     23      -8.6773      2.00000
     24      -8.6330      2.00000
     25      -8.5994      2.00000
     26      -8.5580      2.00000
     27      -8.4482      2.00000
     28      -8.3808      2.00000
     29      -8.3409      2.00000
     30      -8.3366      2.00000
     31      -8.2979      2.00000
     32      -8.2908      2.00000
     33      -8.1374      2.00000
     34      -8.0548      2.00000
     35      -8.0260      2.00000
     36      -8.0034      2.00000
     37      -5.1379      2.00000
     38      -4.9525      2.00000
     39      -4.8949      2.00000
     40      -4.6826      2.00000
     41      -4.3405      2.00000
     42      -4.0427      2.00000
     43      -3.7983      2.00000
     44      -3.6934      2.00000
     45      -3.4929      2.00000
     46      -3.2247      2.00000
     47      -3.1759      2.00000
     48      -2.6999      2.00000
     49      -2.5361      2.00000
     50      -2.3927      2.00000
     51      -2.2191      2.00000
     52      -2.0599      2.00000
     53      -1.6082      2.04561
     54      -1.5351      2.07084
     55       0.7226     -0.00000
     56       0.9526     -0.00000
     57       2.1115     -0.00000
     58       2.8078     -0.00000
     59       3.0726     -0.00000
     60       3.2271     -0.00000
     61       3.5263     -0.00000
     62       3.7934     -0.00000
     63       3.8639     -0.00000
     64       4.5283      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3430      2.00000
      2     -13.2876      2.00000
      3     -13.0388      2.00000
      4     -13.0355      2.00000
      5     -12.2806      2.00000
      6     -12.1991      2.00000
      7      -9.1308      2.00000
      8      -9.1030      2.00000
      9      -9.0816      2.00000
     10      -9.0667      2.00000
     11      -9.0471      2.00000
     12      -9.0359      2.00000
     13      -9.0069      2.00000
     14      -8.9784      2.00000
     15      -8.9705      2.00000
     16      -8.9242      2.00000
     17      -8.8489      2.00000
     18      -8.8427      2.00000
     19      -8.7814      2.00000
     20      -8.7719      2.00000
     21      -8.6847      2.00000
     22      -8.6669      2.00000
     23      -8.6603      2.00000
     24      -8.6588      2.00000
     25      -8.5476      2.00000
     26      -8.5418      2.00000
     27      -8.3639      2.00000
     28      -8.3616      2.00000
     29      -8.3412      2.00000
     30      -8.3395      2.00000
     31      -8.2344      2.00000
     32      -8.2306      2.00000
     33      -8.1065      2.00000
     34      -8.1034      2.00000
     35      -8.0217      2.00000
     36      -8.0102      2.00000
     37      -5.1388      2.00000
     38      -5.1143      2.00000
     39      -4.9754      2.00000
     40      -4.9651      2.00000
     41      -4.4220      2.00000
     42      -4.4154      2.00000
     43      -3.7732      2.00000
     44      -3.7718      2.00000
     45      -3.5788      2.00000
     46      -3.5461      2.00000
     47      -2.9450      2.00000
     48      -2.9114      2.00000
     49      -2.6574      2.00000
     50      -2.6509      2.00000
     51      -2.3368      2.00000
     52      -2.3291      2.00000
     53      -1.6513      2.02726
     54      -1.6034      2.04785
     55       0.8566     -0.00000
     56       1.0955     -0.00000
     57       2.5287     -0.00000
     58       2.5427     -0.00000
     59       3.0187     -0.00000
     60       3.0271     -0.00000
     61       3.7067     -0.00000
     62       3.7248     -0.00000
     63       4.1234     -0.00000
     64       4.2106      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4911      2.00000
      2     -13.4203      2.00000
      3     -13.2084      2.00000
      4     -13.0823      2.00000
      5     -12.3840      2.00000
      6     -12.3047      2.00000
      7      -9.2822      2.00000
      8      -9.2273      2.00000
      9      -9.1979      2.00000
     10      -9.1312      2.00000
     11      -9.0838      2.00000
     12      -9.0413      2.00000
     13      -9.0289      2.00000
     14      -9.0084      2.00000
     15      -8.9722      2.00000
     16      -8.9636      2.00000
     17      -8.9532      2.00000
     18      -8.9499      2.00000
     19      -8.8855      2.00000
     20      -8.8468      2.00000
     21      -8.7917      2.00000
     22      -8.6808      2.00000
     23      -8.6655      2.00000
     24      -8.6633      2.00000
     25      -8.6358      2.00000
     26      -8.6024      2.00000
     27      -8.5146      2.00000
     28      -8.5121      2.00000
     29      -8.3638      2.00000
     30      -8.3559      2.00000
     31      -8.3265      2.00000
     32      -8.2904      2.00000
     33      -8.2804      2.00000
     34      -8.2774      2.00000
     35      -8.2182      2.00000
     36      -8.1080      2.00000
     37      -5.1426      2.00000
     38      -4.8530      2.00000
     39      -4.7791      2.00000
     40      -4.4607      2.00000
     41      -3.5344      2.00000
     42      -3.3343      2.00000
     43      -3.1219      2.00000
     44      -2.8958      2.00000
     45      -2.6210      2.00000
     46      -2.5378      2.00000
     47      -2.2664      2.00000
     48      -2.1852      2.00000
     49      -2.0321      2.00000
     50      -1.9618      2.00002
     51      -1.5707      2.06220
     52      -1.4773      2.03849
     53      -1.4748      2.03501
     54      -1.3629      1.59300
     55       0.2195     -0.00000
     56       0.5333     -0.00000
     57       1.5646     -0.00000
     58       1.8829     -0.00000
     59       2.2507     -0.00000
     60       2.4954     -0.00000
     61       2.8631     -0.00000
     62       2.9983     -0.00000
     63       4.0913     -0.00000
     64       4.1731      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4512      2.00000
      2     -13.3855      2.00000
      3     -13.1743      2.00000
      4     -13.0631      2.00000
      5     -12.3567      2.00000
      6     -12.2767      2.00000
      7      -9.2544      2.00000
      8      -9.2005      2.00000
      9      -9.1587      2.00000
     10      -9.0900      2.00000
     11      -9.0731      2.00000
     12      -9.0332      2.00000
     13      -9.0289      2.00000
     14      -9.0198      2.00000
     15      -8.9790      2.00000
     16      -8.9618      2.00000
     17      -8.9417      2.00000
     18      -8.9123      2.00000
     19      -8.8734      2.00000
     20      -8.8102      2.00000
     21      -8.7765      2.00000
     22      -8.6814      2.00000
     23      -8.6756      2.00000
     24      -8.6500      2.00000
     25      -8.6435      2.00000
     26      -8.5864      2.00000
     27      -8.5020      2.00000
     28      -8.4849      2.00000
     29      -8.3484      2.00000
     30      -8.3411      2.00000
     31      -8.3091      2.00000
     32      -8.3063      2.00000
     33      -8.2665      2.00000
     34      -8.2206      2.00000
     35      -8.1818      2.00000
     36      -8.0619      2.00000
     37      -5.1017      2.00000
     38      -4.7952      2.00000
     39      -4.7801      2.00000
     40      -4.5206      2.00000
     41      -3.8301      2.00000
     42      -3.3909      2.00000
     43      -3.2971      2.00000
     44      -3.1069      2.00000
     45      -3.0917      2.00000
     46      -2.8418      2.00000
     47      -2.7852      2.00000
     48      -2.3791      2.00000
     49      -2.2173      2.00000
     50      -1.9900      2.00001
     51      -1.8852      2.00020
     52      -1.7896      2.00219
     53      -1.5542      2.06768
     54      -1.4722      2.03117
     55       0.5326     -0.00000
     56       0.7561     -0.00000
     57       1.8546     -0.00000
     58       2.4228     -0.00000
     59       2.6704     -0.00000
     60       2.9232     -0.00000
     61       3.4345     -0.00000
     62       3.5306     -0.00000
     63       4.1207     -0.00000
     64       4.2480      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4512      2.00000
      2     -13.3855      2.00000
      3     -13.1743      2.00000
      4     -13.0631      2.00000
      5     -12.3567      2.00000
      6     -12.2767      2.00000
      7      -9.2544      2.00000
      8      -9.2005      2.00000
      9      -9.1587      2.00000
     10      -9.0900      2.00000
     11      -9.0731      2.00000
     12      -9.0332      2.00000
     13      -9.0289      2.00000
     14      -9.0198      2.00000
     15      -8.9790      2.00000
     16      -8.9618      2.00000
     17      -8.9416      2.00000
     18      -8.9124      2.00000
     19      -8.8734      2.00000
     20      -8.8102      2.00000
     21      -8.7765      2.00000
     22      -8.6814      2.00000
     23      -8.6756      2.00000
     24      -8.6500      2.00000
     25      -8.6435      2.00000
     26      -8.5864      2.00000
     27      -8.5020      2.00000
     28      -8.4849      2.00000
     29      -8.3484      2.00000
     30      -8.3411      2.00000
     31      -8.3091      2.00000
     32      -8.3063      2.00000
     33      -8.2665      2.00000
     34      -8.2206      2.00000
     35      -8.1818      2.00000
     36      -8.0619      2.00000
     37      -5.1017      2.00000
     38      -4.7952      2.00000
     39      -4.7801      2.00000
     40      -4.5206      2.00000
     41      -3.8301      2.00000
     42      -3.3909      2.00000
     43      -3.2971      2.00000
     44      -3.1069      2.00000
     45      -3.0917      2.00000
     46      -2.8418      2.00000
     47      -2.7852      2.00000
     48      -2.3791      2.00000
     49      -2.2173      2.00000
     50      -1.9900      2.00001
     51      -1.8852      2.00020
     52      -1.7896      2.00219
     53      -1.5542      2.06768
     54      -1.4722      2.03119
     55       0.5326     -0.00000
     56       0.7561     -0.00000
     57       1.8546     -0.00000
     58       2.4228     -0.00000
     59       2.6704     -0.00000
     60       2.9232     -0.00000
     61       3.4345     -0.00000
     62       3.5306     -0.00000
     63       4.1207     -0.00000
     64       4.2481      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3724      2.00000
      2     -13.3142      2.00000
      3     -13.0989      2.00000
      4     -13.0320      2.00000
      5     -12.3019      2.00000
      6     -12.2206      2.00000
      7      -9.1795      2.00000
      8      -9.1258      2.00000
      9      -9.0998      2.00000
     10      -9.0816      2.00000
     11      -9.0392      2.00000
     12      -9.0311      2.00000
     13      -9.0240      2.00000
     14      -9.0086      2.00000
     15      -8.9784      2.00000
     16      -8.9487      2.00000
     17      -8.8948      2.00000
     18      -8.8534      2.00000
     19      -8.8220      2.00000
     20      -8.7543      2.00000
     21      -8.7248      2.00000
     22      -8.6960      2.00000
     23      -8.6741      2.00000
     24      -8.6571      2.00000
     25      -8.5962      2.00000
     26      -8.5595      2.00000
     27      -8.4427      2.00000
     28      -8.3757      2.00000
     29      -8.3452      2.00000
     30      -8.3412      2.00000
     31      -8.2985      2.00000
     32      -8.2926      2.00000
     33      -8.1618      2.00000
     34      -8.1527      2.00000
     35      -8.0655      2.00000
     36      -8.0191      2.00000
     37      -5.1531      2.00000
     38      -4.9860      2.00000
     39      -4.8659      2.00000
     40      -4.8414      2.00000
     41      -4.4861      2.00000
     42      -4.1134      2.00000
     43      -3.6657      2.00000
     44      -3.4260      2.00000
     45      -3.3046      2.00000
     46      -3.0705      2.00000
     47      -2.8638      2.00000
     48      -2.7098      2.00000
     49      -2.4551      2.00000
     50      -2.2894      2.00000
     51      -2.2053      2.00000
     52      -2.1754      2.00000
     53      -1.6145      2.04275
     54      -1.5539      2.06775
     55       0.8012     -0.00000
     56       1.0289     -0.00000
     57       2.0340     -0.00000
     58       2.6516     -0.00000
     59       2.9301     -0.00000
     60       3.0784     -0.00000
     61       3.7392     -0.00000
     62       3.9904     -0.00000
     63       4.0193     -0.00000
     64       4.0685     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3724      2.00000
      2     -13.3142      2.00000
      3     -13.0989      2.00000
      4     -13.0320      2.00000
      5     -12.3019      2.00000
      6     -12.2206      2.00000
      7      -9.1795      2.00000
      8      -9.1258      2.00000
      9      -9.0998      2.00000
     10      -9.0816      2.00000
     11      -9.0392      2.00000
     12      -9.0311      2.00000
     13      -9.0240      2.00000
     14      -9.0086      2.00000
     15      -8.9784      2.00000
     16      -8.9487      2.00000
     17      -8.8948      2.00000
     18      -8.8534      2.00000
     19      -8.8220      2.00000
     20      -8.7543      2.00000
     21      -8.7248      2.00000
     22      -8.6960      2.00000
     23      -8.6741      2.00000
     24      -8.6571      2.00000
     25      -8.5962      2.00000
     26      -8.5595      2.00000
     27      -8.4427      2.00000
     28      -8.3757      2.00000
     29      -8.3452      2.00000
     30      -8.3412      2.00000
     31      -8.2985      2.00000
     32      -8.2926      2.00000
     33      -8.1618      2.00000
     34      -8.1527      2.00000
     35      -8.0655      2.00000
     36      -8.0191      2.00000
     37      -5.1531      2.00000
     38      -4.9860      2.00000
     39      -4.8659      2.00000
     40      -4.8414      2.00000
     41      -4.4861      2.00000
     42      -4.1134      2.00000
     43      -3.6657      2.00000
     44      -3.4260      2.00000
     45      -3.3046      2.00000
     46      -3.0705      2.00000
     47      -2.8638      2.00000
     48      -2.7098      2.00000
     49      -2.4551      2.00000
     50      -2.2894      2.00000
     51      -2.2053      2.00000
     52      -2.1754      2.00000
     53      -1.6145      2.04274
     54      -1.5539      2.06775
     55       0.8012     -0.00000
     56       1.0289     -0.00000
     57       2.0340     -0.00000
     58       2.6516     -0.00000
     59       2.9301     -0.00000
     60       3.0784     -0.00000
     61       3.7392     -0.00000
     62       3.9904     -0.00000
     63       4.0193     -0.00000
     64       4.0685     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3338      2.00000
      2     -13.2776      2.00000
      3     -13.0400      2.00000
      4     -13.0375      2.00000
      5     -12.2744      2.00000
      6     -12.1925      2.00000
      7      -9.1297      2.00000
      8      -9.1093      2.00000
      9      -9.0795      2.00000
     10      -9.0762      2.00000
     11      -9.0530      2.00000
     12      -9.0288      2.00000
     13      -9.0177      2.00000
     14      -8.9812      2.00000
     15      -8.9627      2.00000
     16      -8.9261      2.00000
     17      -8.8657      2.00000
     18      -8.8610      2.00000
     19      -8.7615      2.00000
     20      -8.7558      2.00000
     21      -8.6918      2.00000
     22      -8.6735      2.00000
     23      -8.6637      2.00000
     24      -8.6573      2.00000
     25      -8.5546      2.00000
     26      -8.5501      2.00000
     27      -8.3682      2.00000
     28      -8.3656      2.00000
     29      -8.3358      2.00000
     30      -8.3354      2.00000
     31      -8.2393      2.00000
     32      -8.2341      2.00000
     33      -8.1243      2.00000
     34      -8.1236      2.00000
     35      -8.0354      2.00000
     36      -8.0223      2.00000
     37      -5.2399      2.00000
     38      -5.2200      2.00000
     39      -5.0964      2.00000
     40      -5.0913      2.00000
     41      -4.6605      2.00000
     42      -4.6522      2.00000
     43      -3.4420      2.00000
     44      -3.4053      2.00000
     45      -3.3286      2.00000
     46      -3.3111      2.00000
     47      -2.7045      2.00000
     48      -2.6724      2.00000
     49      -2.5107      2.00000
     50      -2.5056      2.00000
     51      -2.4328      2.00000
     52      -2.4275      2.00000
     53      -1.6520      2.02702
     54      -1.6006      2.04914
     55       0.8719     -0.00000
     56       1.0936     -0.00000
     57       2.2689     -0.00000
     58       2.2797     -0.00000
     59       2.9173     -0.00000
     60       2.9230     -0.00000
     61       3.7816     -0.00000
     62       3.7920     -0.00000
     63       4.1391     -0.00000
     64       4.1419     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4581      2.00000
      2     -13.4070      2.00000
      3     -13.1557      2.00000
      4     -13.1552      2.00000
      5     -12.3864      2.00000
      6     -12.3053      2.00000
      7      -9.2817      2.00000
      8      -9.2261      2.00000
      9      -9.1993      2.00000
     10      -9.1331      2.00000
     11      -9.0877      2.00000
     12      -9.0424      2.00000
     13      -9.0263      2.00000
     14      -9.0063      2.00000
     15      -8.9661      2.00000
     16      -8.9534      2.00000
     17      -8.9280      2.00000
     18      -8.9159      2.00000
     19      -8.8955      2.00000
     20      -8.8901      2.00000
     21      -8.7491      2.00000
     22      -8.7403      2.00000
     23      -8.6603      2.00000
     24      -8.6486      2.00000
     25      -8.6414      2.00000
     26      -8.6273      2.00000
     27      -8.5180      2.00000
     28      -8.5156      2.00000
     29      -8.4248      2.00000
     30      -8.4208      2.00000
     31      -8.3527      2.00000
     32      -8.3507      2.00000
     33      -8.2822      2.00000
     34      -8.2798      2.00000
     35      -8.2061      2.00000
     36      -8.2025      2.00000
     37      -4.9697      2.00000
     38      -4.9166      2.00000
     39      -4.1273      2.00000
     40      -4.1165      2.00000
     41      -3.7429      2.00000
     42      -3.7250      2.00000
     43      -2.6710      2.00000
     44      -2.6601      2.00000
     45      -2.6584      2.00000
     46      -2.6234      2.00000
     47      -2.4141      2.00000
     48      -2.3954      2.00000
     49      -2.1975      2.00000
     50      -2.1867      2.00000
     51      -1.5436      2.06997
     52      -1.5357      2.07081
     53      -1.5126      2.06760
     54      -1.5008      2.06171
     55       0.5991     -0.00000
     56       0.7878     -0.00000
     57       2.0143     -0.00000
     58       2.0329     -0.00000
     59       2.2149     -0.00000
     60       2.2214     -0.00000
     61       2.9339     -0.00000
     62       2.9779     -0.00000
     63       3.8935     -0.00000
     64       3.9237     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4247      2.00000
      2     -13.3721      2.00000
      3     -13.1269      2.00000
      4     -13.1266      2.00000
      5     -12.3568      2.00000
      6     -12.2753      2.00000
      7      -9.2542      2.00000
      8      -9.1995      2.00000
      9      -9.1602      2.00000
     10      -9.0923      2.00000
     11      -9.0768      2.00000
     12      -9.0319      2.00000
     13      -9.0297      2.00000
     14      -9.0196      2.00000
     15      -8.9783      2.00000
     16      -8.9597      2.00000
     17      -8.9133      2.00000
     18      -8.9042      2.00000
     19      -8.8521      2.00000
     20      -8.8447      2.00000
     21      -8.7504      2.00000
     22      -8.7423      2.00000
     23      -8.6619      2.00000
     24      -8.6566      2.00000
     25      -8.6201      2.00000
     26      -8.6091      2.00000
     27      -8.4919      2.00000
     28      -8.4910      2.00000
     29      -8.3890      2.00000
     30      -8.3852      2.00000
     31      -8.3290      2.00000
     32      -8.3286      2.00000
     33      -8.2949      2.00000
     34      -8.2921      2.00000
     35      -8.1520      2.00000
     36      -8.1483      2.00000
     37      -4.9715      2.00000
     38      -4.9201      2.00000
     39      -4.2734      2.00000
     40      -4.2604      2.00000
     41      -3.9299      2.00000
     42      -3.9146      2.00000
     43      -3.1084      2.00000
     44      -3.0847      2.00000
     45      -2.6319      2.00000
     46      -2.6276      2.00000
     47      -2.5321      2.00000
     48      -2.5271      2.00000
     49      -2.3508      2.00000
     50      -2.3307      2.00000
     51      -2.0100      2.00000
     52      -1.9882      2.00001
     53      -1.5406      2.07039
     54      -1.5031      2.06311
     55       0.7904     -0.00000
     56       1.0049     -0.00000
     57       2.3627     -0.00000
     58       2.3715     -0.00000
     59       2.6399     -0.00000
     60       2.6426     -0.00000
     61       3.3524     -0.00000
     62       3.3784     -0.00000
     63       3.9849     -0.00000
     64       4.0387     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3578      2.00000
      2     -13.3022      2.00000
      3     -13.0699      2.00000
      4     -13.0688      2.00000
      5     -12.2976      2.00000
      6     -12.2155      2.00000
      7      -9.1807      2.00000
      8      -9.1257      2.00000
      9      -9.1041      2.00000
     10      -9.0843      2.00000
     11      -9.0435      2.00000
     12      -9.0317      2.00000
     13      -9.0289      2.00000
     14      -9.0081      2.00000
     15      -8.9769      2.00000
     16      -8.9463      2.00000
     17      -8.8882      2.00000
     18      -8.8817      2.00000
     19      -8.7662      2.00000
     20      -8.7584      2.00000
     21      -8.7373      2.00000
     22      -8.7233      2.00000
     23      -8.6673      2.00000
     24      -8.6603      2.00000
     25      -8.5826      2.00000
     26      -8.5755      2.00000
     27      -8.4030      2.00000
     28      -8.4014      2.00000
     29      -8.3475      2.00000
     30      -8.3440      2.00000
     31      -8.2934      2.00000
     32      -8.2909      2.00000
     33      -8.2425      2.00000
     34      -8.2407      2.00000
     35      -8.0556      2.00000
     36      -8.0494      2.00000
     37      -5.1447      2.00000
     38      -5.1049      2.00000
     39      -4.8222      2.00000
     40      -4.8171      2.00000
     41      -4.5075      2.00000
     42      -4.5044      2.00000
     43      -3.3727      2.00000
     44      -3.3292      2.00000
     45      -2.7767      2.00000
     46      -2.7616      2.00000
     47      -2.5713      2.00000
     48      -2.5652      2.00000
     49      -2.4721      2.00000
     50      -2.4609      2.00000
     51      -2.3552      2.00000
     52      -2.3285      2.00000
     53      -1.6314      2.03525
     54      -1.5844      2.05650
     55       0.9556     -0.00000
     56       1.1724     -0.00000
     57       2.3958     -0.00000
     58       2.4043     -0.00000
     59       2.6624     -0.00000
     60       2.6703     -0.00000
     61       3.3806     -0.00000
     62       3.4391     -0.00000
     63       4.1020     -0.00000
     64       4.1312     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3244      2.00000
      2     -13.2672      2.00000
      3     -13.0414      2.00000
      4     -13.0398      2.00000
      5     -12.2681      2.00000
      6     -12.1858      2.00000
      7      -9.1292      2.00000
      8      -9.1156      2.00000
      9      -9.0859      2.00000
     10      -9.0777      2.00000
     11      -9.0592      2.00000
     12      -9.0289      2.00000
     13      -9.0214      2.00000
     14      -8.9834      2.00000
     15      -8.9535      2.00000
     16      -8.9276      2.00000
     17      -8.8818      2.00000
     18      -8.8783      2.00000
     19      -8.7332      2.00000
     20      -8.7256      2.00000
     21      -8.7079      2.00000
     22      -8.6863      2.00000
     23      -8.6759      2.00000
     24      -8.6585      2.00000
     25      -8.5595      2.00000
     26      -8.5570      2.00000
     27      -8.3722      2.00000
     28      -8.3694      2.00000
     29      -8.3267      2.00000
     30      -8.3227      2.00000
     31      -8.2535      2.00000
     32      -8.2468      2.00000
     33      -8.1490      2.00000
     34      -8.1465      2.00000
     35      -8.0417      2.00000
     36      -8.0291      2.00000
     37      -5.2635      2.00000
     38      -5.2387      2.00000
     39      -5.2199      2.00000
     40      -5.2161      2.00000
     41      -4.8790      2.00000
     42      -4.8609      2.00000
     43      -3.2256      2.00000
     44      -3.1640      2.00000
     45      -2.8532      2.00000
     46      -2.8400      2.00000
     47      -2.6370      2.00000
     48      -2.6212      2.00000
     49      -2.5187      2.00000
     50      -2.5050      2.00000
     51      -2.3971      2.00000
     52      -2.3603      2.00000
     53      -1.6865      2.01615
     54      -1.6331      2.03453
     55       0.9749     -0.00000
     56       1.1782     -0.00000
     57       2.3057     -0.00000
     58       2.3074     -0.00000
     59       2.4670     -0.00000
     60       2.4858     -0.00000
     61       3.3046     -0.00000
     62       3.3664     -0.00000
     63       4.0840     -0.00000
     64       4.0894     -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
-19.791   0.000  -0.000   0.019  -0.000 -19.772   0.000  -0.000
  0.000 -19.843   0.011   0.000  -0.016   0.000 -19.823   0.011
 -0.000   0.011 -19.867   0.000   0.004  -0.000   0.011 -19.846
  0.019   0.000   0.000 -19.849   0.000   0.019   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.789  -0.000  -0.016   0.004
-19.772   0.000  -0.000   0.019  -0.000 -19.735   0.000  -0.000
  0.000 -19.823   0.011   0.000  -0.016   0.000 -19.785   0.010
 -0.000   0.011 -19.846   0.000   0.004  -0.000   0.010 -19.808
  0.019   0.000   0.000 -19.829   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.771  -0.000  -0.016   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.018  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.029  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.044  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.019  -0.000  -0.035  -0.000  -0.042  -0.018
 -0.000   0.030  -0.049  -0.000  -0.002  -0.000   0.030  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.676   0.000  -0.000   1.020   0.000  -1.528  -0.000   0.000  -0.976  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.910   0.095   0.000   0.325  -0.000  -0.793  -0.079  -0.000  -0.306  -0.437   0.102  -0.087  -0.079  -0.000  -0.052
 -0.000   0.095   2.661   0.000   0.321   0.000  -0.079  -0.593  -0.000  -0.303   0.646  -0.107  -0.096   0.024  -0.000  -0.006
  1.020   0.000   0.000   3.863   0.000  -0.978  -0.000  -0.000  -1.730  -0.000  -0.000   0.000  -0.000  -0.000  -0.456   0.000
  0.000   0.325   0.321   0.000   4.712  -0.000  -0.305  -0.301  -0.000  -2.527  -0.145   0.100  -0.492  -0.210  -0.000   0.018
 -1.528  -0.000   0.000  -0.978  -0.000   1.382   0.000  -0.000   0.935   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.793  -0.079  -0.000  -0.305   0.000   0.679   0.065   0.000   0.288   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.593  -0.000  -0.301  -0.000   0.065   0.524   0.000   0.283  -0.667   0.167   0.125   0.043  -0.000  -0.028
 -0.976  -0.000  -0.000  -1.730  -0.000   0.935   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.303  -0.000  -2.527   0.000   0.288   0.283   0.000   2.344   0.137  -0.093   0.525   0.201   0.000  -0.089
 -0.000  -0.437   0.646  -0.000  -0.145   0.000   0.447  -0.667   0.000   0.137   2.643  -0.668  -0.081   0.221   0.000   0.036
  0.000   0.102  -0.107   0.000   0.100  -0.000  -0.135   0.167  -0.000  -0.093  -0.668   0.212   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.096  -0.000  -0.492   0.000   0.145   0.125   0.000   0.525  -0.081   0.006   0.196   0.049   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.210   0.000   0.033   0.043   0.000   0.201   0.221  -0.069   0.049   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.456  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.052  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.110   0.000   0.000   0.020   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0185: real time      0.0186
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0939: real time      0.0939
    STRESS:  cpu time      0.2308: real time      0.2310
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5591.90651  5565.93518-10184.36765    -0.02132    -4.42895     0.04565
  Hartree  8386.39668  8378.93166 -6518.09557    -0.00993    -1.36428     0.02244
  E(xc)    -506.37421  -506.47591  -507.77351    -0.00006    -0.01987     0.00010
  Local  -15142.88074-15112.20229 15530.03825     0.03046     5.40742    -0.06636
  n-local   -79.58881   -80.01304   -81.91543    -0.00026    -0.01937     0.00042
  augment    90.04006    89.89765    87.69342    -0.00000    -0.01164     0.00007
  Kinetic  1381.60470  1383.52189  1396.58785     0.00075     0.38718    -0.00133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.24323    -3.75228    -1.18006    -0.00036    -0.04951     0.00100
  in kB      -7.28339   -12.18302    -3.83145    -0.00115    -0.16076     0.00325
  external pressure =       -7.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.708E-02 -.402E+02 0.114E+04   -.691E-02 0.355E+02 -.113E+04   -.121E-02 0.387E+01 -.453E+01   -.404E-06 0.590E-04 0.946E-03
   0.192E-02 0.275E+01 0.163E+03   -.187E-02 -.311E+01 -.162E+03   -.783E-03 0.273E+00 -.948E+00   0.935E-08 -.143E-04 -.408E-03
   -.198E-02 0.206E+02 -.827E+03   0.197E-02 -.187E+02 0.829E+03   -.935E-03 -.153E+01 -.118E+01   0.895E-06 0.844E-04 -.738E-03
   -.500E-02 0.985E+01 0.827E+03   0.485E-02 -.776E+01 -.829E+03   -.578E-03 -.160E+01 0.115E+01   0.320E-06 -.886E-04 -.446E-03
   -.861E-02 -.304E+01 -.163E+03   0.851E-02 0.274E+01 0.162E+03   -.485E-03 0.259E+00 0.988E+00   -.682E-06 -.750E-04 -.111E-02
   -.457E-02 -.512E+02 -.113E+04   0.462E-02 0.467E+02 0.113E+04   -.817E-03 0.389E+01 0.408E+01   -.433E-05 -.801E-03 -.304E-02
   0.593E-02 0.329E+02 0.600E+03   -.620E-02 -.355E+02 -.604E+03   0.114E-03 0.288E+01 0.359E+01   -.152E-06 -.106E-04 0.687E-03
   0.792E-02 -.234E+01 0.815E+02   -.839E-02 0.227E+01 -.823E+02   0.190E-03 0.685E-01 0.993E+00   -.174E-06 0.747E-05 0.485E-04
   0.236E-02 -.159E+02 -.409E+03   -.257E-02 0.162E+02 0.408E+03   0.341E-04 -.145E+00 0.125E+01   0.325E-06 0.194E-03 -.717E-04
   -.492E-02 -.781E+01 0.406E+03   0.511E-02 0.801E+01 -.405E+03   0.102E-03 0.419E-02 -.144E+01   0.437E-06 0.122E-04 -.659E-04
   -.325E-02 0.618E+00 -.806E+02   0.333E-02 -.728E+00 0.814E+02   0.376E-04 0.107E+00 -.918E+00   0.757E-06 0.756E-05 -.548E-03
   0.228E-02 0.429E+02 -.604E+03   -.246E-02 -.456E+02 0.608E+03   0.226E-03 0.280E+01 -.374E+01   -.280E-06 0.385E-03 -.107E-02
 -----------------------------------------------------------------------------------------------
   -.836E-03 -.109E+02 0.721E+00   -.289E-13 0.000E+00 -.455E-12   -.410E-02 0.109E+02 -.713E+00   -.328E-05 -.240E-03 -.583E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000628     -0.901579      0.914001
      2.22729      5.12642      4.10636        -0.000325     -0.090659      0.143590
      0.12402      5.15442      7.75381        -0.000525      0.391465      0.248153
      2.22726      1.70963      1.66682        -0.000309      0.489055     -0.283996
      0.12399      1.70497      5.29913        -0.000176     -0.038980     -0.036707
      2.22727      1.66558      8.90896        -0.000357     -0.680537     -0.791907
      0.12405      2.55350      0.45258         0.000254      0.299275     -0.243362
      2.22731      2.55367      4.11077         0.000135     -0.001357      0.212597
      0.12406      2.56413      7.76991         0.000238      0.228866      0.387683
      2.22726      5.97495      1.66682         0.000710      0.206557     -0.620994
      0.12403      5.97512      5.29453         0.000533     -0.003245     -0.161513
      2.22729      5.98951      8.96515         0.000450      0.101138      0.232455
 -----------------------------------------------------------------------------------
    total drift:                               -0.004940     -0.001548      0.001634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -34.97944077 eV

  energy  without entropy=      -35.01508219  energy(sigma->0) =      -34.99132125
 
 d Force = 0.1236245E+00[ 0.105E+00, 0.142E+00]  d Energy = 0.1237010E+00-0.765E-04
 d Force =-0.2505054E+02[-0.253E+02,-0.248E+02]  d Ewald  =-0.2505565E+02 0.511E-02


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -2.24323     -0.00036      0.00100
     -0.00036     -3.75228     -0.04951
      0.00100     -0.04951     -1.18006
  FORCES: max atom, RMS     1.044149    0.373610
  FORCE total and by dimension    1.294224    0.791907
  Stress total and by dimension    4.528696    3.752277
 Steepest descent step on ions:
 trial-energy change:   -0.123701  1 .order   -0.123625   -0.142294   -0.104955
  (g-gl).g = 0.142E+00      g.g   = 0.142E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.142E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.81095  (harmonic =   3.81095) maximal distance =0.12010777
 next E    =   -35.126877   (d E  =  -0.27114)


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


    WAVPRE:  cpu time      0.0113: real time      0.0125
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0431: real time      0.0432
     LOOP+:  cpu time      6.8305: real time      6.9552


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


    POTLOK:  cpu time      0.0075: real time      0.0076
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5091: real time      0.5094
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5376: real time      0.5379

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3385561E+00  (-0.4472715E+02)
 number of electron     107.9999997 magnetization 
 augmentation part       29.8733486 magnetization 

 Broyden mixing:
  rms(total) = 0.60707E+00    rms(broyden)= 0.60705E+00
  rms(prec ) = 0.61050E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10319.55620285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.67164990
  PAW double counting   =     10775.15313727   -10547.55787178
  entropy T*S    EENTRO =         0.02763144
  eigenvalues    EBANDS =      -790.78450858
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.64087936 eV

  energy without entropy =      -34.66851081  energy(sigma->0) =      -34.65008985


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




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


    POTLOK:  cpu time      0.0098: real time      0.0201
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5596: real time      0.5597
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5903: real time      0.6008

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.4865048E+00  (-0.5352861E+00)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7316908 magnetization 

 Broyden mixing:
  rms(total) = 0.22067E+00    rms(broyden)= 0.22065E+00
  rms(prec ) = 0.22511E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  0.7628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10319.52616969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.70322431
  PAW double counting   =     10936.46294671   -10709.57871003
  entropy T*S    EENTRO =         0.02406273
  eigenvalues    EBANDS =      -790.61802340
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.12738413 eV

  energy without entropy =      -35.15144686  energy(sigma->0) =      -35.13540504


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




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


    POTLOK:  cpu time      0.0103: real time      0.0195
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5712: real time      0.5714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6024: real time      0.6118

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1178191E-01  (-0.7467577E-02)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7559491 magnetization 

 Broyden mixing:
  rms(total) = 0.15400E+00    rms(broyden)= 0.15400E+00
  rms(prec ) = 0.15636E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  0.8480  0.8480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10317.54786100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.67269035
  PAW double counting   =     10906.84640047   -10679.77496567
  entropy T*S    EENTRO =         0.02431234
  eigenvalues    EBANDS =      -792.74146394
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11560221 eV

  energy without entropy =      -35.13991455  energy(sigma->0) =      -35.12370633


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




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


    POTLOK:  cpu time      0.0099: real time      0.0191
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5594: real time      0.5594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5904: real time      0.5996

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.4256524E-02  (-0.1150730E-02)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7617201 magnetization 

 Broyden mixing:
  rms(total) = 0.99611E-01    rms(broyden)= 0.99611E-01
  rms(prec ) = 0.10089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3341
  2.0698  1.0761  0.8564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10316.93853933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66887132
  PAW double counting   =     10879.67262129   -10652.56425439
  entropy T*S    EENTRO =         0.02438167
  eigenvalues    EBANDS =      -793.37971148
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11134569 eV

  energy without entropy =      -35.13572736  energy(sigma->0) =      -35.11947291


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




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


    POTLOK:  cpu time      0.0101: real time      0.0185
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5584: real time      0.5587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5895: real time      0.5982

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1605182E-02  (-0.9425422E-03)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7674455 magnetization 

 Broyden mixing:
  rms(total) = 0.19797E-01    rms(broyden)= 0.19797E-01
  rms(prec ) = 0.20368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3249
  2.5268  0.9723  0.9723  0.8284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10316.05405230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65431482
  PAW double counting   =     10839.55903495   -10612.39327800
  entropy T*S    EENTRO =         0.02392690
  eigenvalues    EBANDS =      -794.30497212
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.10974051 eV

  energy without entropy =      -35.13366741  energy(sigma->0) =      -35.11771614


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




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


    POTLOK:  cpu time      0.0089: real time      0.0196
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5782: real time      0.5784
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6083: real time      0.6193

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.4777689E-03  (-0.1908161E-03)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7682659 magnetization 

 Broyden mixing:
  rms(total) = 0.14176E-01    rms(broyden)= 0.14176E-01
  rms(prec ) = 0.14550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2156
  2.6087  1.0298  1.0298  0.7905  0.6189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.87797869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65228196
  PAW double counting   =     10833.73597298   -10606.55483895
  entropy T*S    EENTRO =         0.02388424
  eigenvalues    EBANDS =      -794.49482505
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11021828 eV

  energy without entropy =      -35.13410251  energy(sigma->0) =      -35.11817969


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0166: real time      0.0266
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5582: real time      0.5594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5957: real time      0.6068

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1481627E-03  (-0.1716239E-04)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7684770 magnetization 

 Broyden mixing:
  rms(total) = 0.11075E-01    rms(broyden)= 0.11075E-01
  rms(prec ) = 0.11369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2818
  2.6630  1.2609  1.2609  0.8158  0.8449  0.8449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.80908757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65197313
  PAW double counting   =     10834.18194723   -10606.99580947
  entropy T*S    EENTRO =         0.02390442
  eigenvalues    EBANDS =      -794.56857941
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11036644 eV

  energy without entropy =      -35.13427086  energy(sigma->0) =      -35.11833458


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0094: real time      0.0189
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5181: real time      0.5208
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.5492: real time      0.5615

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2123149E-03  (-0.9008578E-05)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7683698 magnetization 

 Broyden mixing:
  rms(total) = 0.63801E-02    rms(broyden)= 0.63801E-02
  rms(prec ) = 0.65691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3348
  2.6572  1.6285  1.6285  0.9085  0.9085  0.8605  0.7519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.71176932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65167278
  PAW double counting   =     10836.15270092   -10608.96320619
  entropy T*S    EENTRO =         0.02390058
  eigenvalues    EBANDS =      -794.66916277
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11057875 eV

  energy without entropy =      -35.13447934  energy(sigma->0) =      -35.11854561


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0102: real time      0.0193
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5003: real time      0.5003
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5318: real time      0.5411

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2066717E-03  (-0.6306121E-05)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7681167 magnetization 

 Broyden mixing:
  rms(total) = 0.16472E-02    rms(broyden)= 0.16471E-02
  rms(prec ) = 0.18899E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3309
  2.6212  2.2988  1.1562  1.1562  0.8287  0.8533  0.8666  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.60239040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65121719
  PAW double counting   =     10838.12511928   -10610.93416428
  entropy T*S    EENTRO =         0.02390736
  eigenvalues    EBANDS =      -794.77975982
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11078542 eV

  energy without entropy =      -35.13469279  energy(sigma->0) =      -35.11875455


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0094: real time      0.0177
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4771: real time      0.4772
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0192: real time      0.0192
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.5087: real time      0.5171

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1050893E-03  (-0.1494923E-05)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7680625 magnetization 

 Broyden mixing:
  rms(total) = 0.11294E-02    rms(broyden)= 0.11294E-02
  rms(prec ) = 0.13133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4091
  2.7779  2.5212  1.4650  1.4650  0.9326  0.9326  0.8716  0.8578  0.8578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.53415293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65065586
  PAW double counting   =     10838.68040485   -10611.48895416
  entropy T*S    EENTRO =         0.02390868
  eigenvalues    EBANDS =      -794.84803805
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11089051 eV

  energy without entropy =      -35.13479920  energy(sigma->0) =      -35.11886008


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0101: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4950: real time      0.4979
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5262: real time      0.5389

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1086179E-03  (-0.1954369E-05)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7680620 magnetization 

 Broyden mixing:
  rms(total) = 0.70528E-03    rms(broyden)= 0.70528E-03
  rms(prec ) = 0.78817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4463
  3.0999  2.6532  1.6849  1.6849  0.8785  0.8785  0.9963  0.9963  0.7669  0.8239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.43868676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64987871
  PAW double counting   =     10838.65137540   -10611.45956977
  entropy T*S    EENTRO =         0.02391441
  eigenvalues    EBANDS =      -794.94319636
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11099913 eV

  energy without entropy =      -35.13491354  energy(sigma->0) =      -35.11897060


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0201
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4574: real time      0.4580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4868: real time      0.4994

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5172318E-04  (-0.9036447E-06)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7680978 magnetization 

 Broyden mixing:
  rms(total) = 0.54746E-03    rms(broyden)= 0.54746E-03
  rms(prec ) = 0.58587E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4659
  3.5667  2.5184  1.7285  1.7285  1.1023  1.1023  0.9798  0.8733  0.8733  0.8258
  0.8258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.38212538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64941864
  PAW double counting   =     10838.53432883   -10611.34244889
  entropy T*S    EENTRO =         0.02391939
  eigenvalues    EBANDS =      -794.99942868
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11105086 eV

  energy without entropy =      -35.13497025  energy(sigma->0) =      -35.11902399


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0086: real time      0.0198
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4422: real time      0.4423
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      0.4720: real time      0.4832

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2761897E-04  (-0.4446971E-06)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7680992 magnetization 

 Broyden mixing:
  rms(total) = 0.33483E-03    rms(broyden)= 0.33483E-03
  rms(prec ) = 0.36043E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
  3.8295  2.7482  2.0002  2.0002  1.5875  1.1807  0.8751  0.8751  0.9512  0.9512
  0.7911  0.7911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.34787164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64916286
  PAW double counting   =     10838.53690952   -10611.34509369
  entropy T*S    EENTRO =         0.02392125
  eigenvalues    EBANDS =      -795.03339201
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11107847 eV

  energy without entropy =      -35.13499973  energy(sigma->0) =      -35.11905222


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0094: real time      0.0196
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      0.4553: real time      0.4587
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4678: real time      0.4814

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.9693897E-05  (-0.1970049E-06)
 number of electron     107.9999998 magnetization 
 augmentation part       29.7680992 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1045.79567214
  -Hartree energ DENC   =    -10315.31551823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64890159
  PAW double counting   =     10838.54843434   -10611.35680912
  entropy T*S    EENTRO =         0.02392332
  eigenvalues    EBANDS =      -795.06530532
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.11108817 eV

  energy without entropy =      -35.13501149  energy(sigma->0) =      -35.11906261


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4345       2 -42.0960       3 -41.7740       4 -41.7040       5 -42.0608
       6 -42.2394       7 -91.1427       8 -91.8598       9 -91.9173      10 -92.1244
      11 -91.8962      12 -91.3456
 
 
 
 E-fermi :  -1.3242     XC(G=0):  -6.2927     alpha+bet : -4.2771

 Fermi energy:        -1.3241648312

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5330      2.00000
      2     -13.3719      2.00000
      3     -13.2291      2.00000
      4     -13.1526      2.00000
      5     -12.7527      2.00000
      6     -12.3284      2.00000
      7      -9.2873      2.00000
      8      -9.1999      2.00000
      9      -9.1610      2.00000
     10      -9.0994      2.00000
     11      -9.0802      2.00000
     12      -9.0727      2.00000
     13      -9.0551      2.00000
     14      -9.0340      2.00000
     15      -9.0147      2.00000
     16      -8.9862      2.00000
     17      -8.9590      2.00000
     18      -8.9122      2.00000
     19      -8.8751      2.00000
     20      -8.8728      2.00000
     21      -8.8213      2.00000
     22      -8.7486      2.00000
     23      -8.7295      2.00000
     24      -8.7009      2.00000
     25      -8.6383      2.00000
     26      -8.6306      2.00000
     27      -8.6077      2.00000
     28      -8.5410      2.00000
     29      -8.4458      2.00000
     30      -8.3853      2.00000
     31      -8.3705      2.00000
     32      -8.3415      2.00000
     33      -8.3074      2.00000
     34      -8.2088      2.00000
     35      -8.1450      2.00000
     36      -8.1037      2.00000
     37      -5.4538      2.00000
     38      -5.0931      2.00000
     39      -5.0398      2.00000
     40      -4.1758      2.00000
     41      -3.9773      2.00000
     42      -3.3875      2.00000
     43      -3.0716      2.00000
     44      -2.9632      2.00000
     45      -2.6990      2.00000
     46      -2.4191      2.00000
     47      -2.2275      2.00000
     48      -2.0184      2.00001
     49      -1.9623      2.00006
     50      -1.8556      2.00112
     51      -1.6196      2.05730
     52      -1.5410      2.06359
     53      -1.4438      1.83824
     54      -1.3206      0.96966
     55      -0.3236     -0.00000
     56       0.4714     -0.00000
     57       1.4518     -0.00000
     58       1.7632     -0.00000
     59       2.3425     -0.00000
     60       2.4093     -0.00000
     61       2.8867     -0.00000
     62       3.2213     -0.00000
     63       3.6380     -0.00000
     64       4.1854      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4819      2.00000
      2     -13.3332      2.00000
      3     -13.1910      2.00000
      4     -13.1367      2.00000
      5     -12.7359      2.00000
      6     -12.3023      2.00000
      7      -9.2590      2.00000
      8      -9.1619      2.00000
      9      -9.1354      2.00000
     10      -9.0834      2.00000
     11      -9.0538      2.00000
     12      -9.0456      2.00000
     13      -9.0356      2.00000
     14      -9.0264      2.00000
     15      -9.0184      2.00000
     16      -8.9630      2.00000
     17      -8.9453      2.00000
     18      -8.8986      2.00000
     19      -8.8909      2.00000
     20      -8.8418      2.00000
     21      -8.7999      2.00000
     22      -8.7544      2.00000
     23      -8.7259      2.00000
     24      -8.6943      2.00000
     25      -8.6566      2.00000
     26      -8.6173      2.00000
     27      -8.5850      2.00000
     28      -8.5244      2.00000
     29      -8.4314      2.00000
     30      -8.3926      2.00000
     31      -8.3683      2.00000
     32      -8.3320      2.00000
     33      -8.2879      2.00000
     34      -8.1700      2.00000
     35      -8.1104      2.00000
     36      -8.0639      2.00000
     37      -5.3484      2.00000
     38      -5.0174      2.00000
     39      -4.9631      2.00000
     40      -4.2334      2.00000
     41      -3.9478      2.00000
     42      -3.6081      2.00000
     43      -3.4320      2.00000
     44      -3.2135      2.00000
     45      -3.0816      2.00000
     46      -3.0679      2.00000
     47      -2.5830      2.00000
     48      -2.3673      2.00000
     49      -2.2187      2.00000
     50      -2.0353      2.00001
     51      -1.8444      2.00146
     52      -1.8069      2.00338
     53      -1.7075      2.02074
     54      -1.4763      1.95866
     55       0.2454     -0.00000
     56       0.8856     -0.00000
     57       1.8079     -0.00000
     58       2.3174     -0.00000
     59       2.7926     -0.00000
     60       3.0087     -0.00000
     61       3.4054     -0.00000
     62       3.5070     -0.00000
     63       3.7355     -0.00000
     64       4.2098      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3773      2.00000
      2     -13.2472      2.00000
      3     -13.1252      2.00000
      4     -13.1030      2.00000
      5     -12.7033      2.00000
      6     -12.2497      2.00000
      7      -9.1835      2.00000
      8      -9.1046      2.00000
      9      -9.0825      2.00000
     10      -9.0688      2.00000
     11      -9.0486      2.00000
     12      -9.0146      2.00000
     13      -8.9887      2.00000
     14      -8.9713      2.00000
     15      -8.9608      2.00000
     16      -8.9280      2.00000
     17      -8.9060      2.00000
     18      -8.8874      2.00000
     19      -8.8535      2.00000
     20      -8.8032      2.00000
     21      -8.7777      2.00000
     22      -8.7521      2.00000
     23      -8.7146      2.00000
     24      -8.6855      2.00000
     25      -8.6436      2.00000
     26      -8.5851      2.00000
     27      -8.5155      2.00000
     28      -8.4357      2.00000
     29      -8.4278      2.00000
     30      -8.3915      2.00000
     31      -8.3698      2.00000
     32      -8.3258      2.00000
     33      -8.1967      2.00000
     34      -8.1027      2.00000
     35      -8.0586      2.00000
     36      -8.0401      2.00000
     37      -5.2240      2.00000
     38      -4.9778      2.00000
     39      -4.9000      2.00000
     40      -4.6562      2.00000
     41      -4.3577      2.00000
     42      -4.0454      2.00000
     43      -3.8925      2.00000
     44      -3.7450      2.00000
     45      -3.5747      2.00000
     46      -3.3100      2.00000
     47      -3.1273      2.00000
     48      -2.7611      2.00000
     49      -2.5819      2.00000
     50      -2.4658      2.00000
     51      -2.3062      2.00000
     52      -2.0786      2.00000
     53      -1.8451      2.00143
     54      -1.5790      2.07021
     55       0.7266     -0.00000
     56       1.5358     -0.00000
     57       2.0903     -0.00000
     58       2.7512     -0.00000
     59       2.9747     -0.00000
     60       3.1040     -0.00000
     61       3.4496     -0.00000
     62       3.7392     -0.00000
     63       3.9468     -0.00000
     64       4.4914      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3250      2.00000
      2     -13.1877      2.00000
      3     -13.1267      2.00000
      4     -13.0671      2.00000
      5     -12.6875      2.00000
      6     -12.2232      2.00000
      7      -9.1359      2.00000
      8      -9.1083      2.00000
      9      -9.0735      2.00000
     10      -9.0568      2.00000
     11      -9.0290      2.00000
     12      -8.9849      2.00000
     13      -8.9784      2.00000
     14      -8.9693      2.00000
     15      -8.9265      2.00000
     16      -8.9095      2.00000
     17      -8.8792      2.00000
     18      -8.8577      2.00000
     19      -8.8317      2.00000
     20      -8.8027      2.00000
     21      -8.7437      2.00000
     22      -8.7133      2.00000
     23      -8.7065      2.00000
     24      -8.6906      2.00000
     25      -8.5818      2.00000
     26      -8.5734      2.00000
     27      -8.4506      2.00000
     28      -8.4493      2.00000
     29      -8.3873      2.00000
     30      -8.3796      2.00000
     31      -8.3226      2.00000
     32      -8.2684      2.00000
     33      -8.1682      2.00000
     34      -8.1434      2.00000
     35      -8.0627      2.00000
     36      -8.0488      2.00000
     37      -5.2381      2.00000
     38      -5.1497      2.00000
     39      -4.9731      2.00000
     40      -4.9695      2.00000
     41      -4.4911      2.00000
     42      -4.4535      2.00000
     43      -3.8229      2.00000
     44      -3.8190      2.00000
     45      -3.6005      2.00000
     46      -3.4970      2.00000
     47      -3.1133      2.00000
     48      -2.9428      2.00000
     49      -2.7518      2.00000
     50      -2.7209      2.00000
     51      -2.3731      2.00000
     52      -2.3248      2.00000
     53      -1.9244      2.00019
     54      -1.6265      2.05424
     55       0.8579     -0.00000
     56       1.7522     -0.00000
     57       2.4464     -0.00000
     58       2.5520     -0.00000
     59       2.8468     -0.00000
     60       2.9631     -0.00000
     61       3.5876     -0.00000
     62       3.6971     -0.00000
     63       4.1073     -0.00000
     64       4.4269      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4945      2.00000
      2     -13.3513      2.00000
      3     -13.2140      2.00000
      4     -13.1879      2.00000
      5     -12.7692      2.00000
      6     -12.3294      2.00000
      7      -9.2867      2.00000
      8      -9.2017      2.00000
      9      -9.1549      2.00000
     10      -9.0930      2.00000
     11      -9.0633      2.00000
     12      -9.0623      2.00000
     13      -9.0488      2.00000
     14      -9.0309      2.00000
     15      -9.0127      2.00000
     16      -8.9940      2.00000
     17      -8.9741      2.00000
     18      -8.9162      2.00000
     19      -8.8886      2.00000
     20      -8.8765      2.00000
     21      -8.8250      2.00000
     22      -8.7308      2.00000
     23      -8.7214      2.00000
     24      -8.6935      2.00000
     25      -8.6587      2.00000
     26      -8.6501      2.00000
     27      -8.6137      2.00000
     28      -8.5441      2.00000
     29      -8.4445      2.00000
     30      -8.3971      2.00000
     31      -8.3755      2.00000
     32      -8.3750      2.00000
     33      -8.3227      2.00000
     34      -8.3093      2.00000
     35      -8.2657      2.00000
     36      -8.1602      2.00000
     37      -5.1344      2.00000
     38      -4.8970      2.00000
     39      -4.7853      2.00000
     40      -4.3657      2.00000
     41      -3.6470      2.00000
     42      -3.3298      2.00000
     43      -3.0959      2.00000
     44      -2.9411      2.00000
     45      -2.6088      2.00000
     46      -2.5765      2.00000
     47      -2.3417      2.00000
     48      -2.2121      2.00000
     49      -2.1074      2.00000
     50      -1.9699      2.00005
     51      -1.7471      2.01085
     52      -1.5731      2.07080
     53      -1.5355      2.06012
     54      -1.4263      1.75202
     55       0.2440     -0.00000
     56       0.8232     -0.00000
     57       1.5439     -0.00000
     58       1.7906     -0.00000
     59       2.2094     -0.00000
     60       2.4221     -0.00000
     61       2.8779     -0.00000
     62       3.0780     -0.00000
     63       3.9158     -0.00000
     64       4.1581      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4492      2.00000
      2     -13.3131      2.00000
      3     -13.1796      2.00000
      4     -13.1671      2.00000
      5     -12.7474      2.00000
      6     -12.3012      2.00000
      7      -9.2588      2.00000
      8      -9.1635      2.00000
      9      -9.1297      2.00000
     10      -9.0835      2.00000
     11      -9.0462      2.00000
     12      -9.0386      2.00000
     13      -9.0338      2.00000
     14      -9.0196      2.00000
     15      -9.0059      2.00000
     16      -8.9618      2.00000
     17      -8.9568      2.00000
     18      -8.9054      2.00000
     19      -8.8867      2.00000
     20      -8.8586      2.00000
     21      -8.8149      2.00000
     22      -8.7378      2.00000
     23      -8.7184      2.00000
     24      -8.6967      2.00000
     25      -8.6804      2.00000
     26      -8.6273      2.00000
     27      -8.5753      2.00000
     28      -8.5240      2.00000
     29      -8.4325      2.00000
     30      -8.4034      2.00000
     31      -8.3742      2.00000
     32      -8.3430      2.00000
     33      -8.3181      2.00000
     34      -8.2638      2.00000
     35      -8.2213      2.00000
     36      -8.1124      2.00000
     37      -5.1080      2.00000
     38      -4.8404      2.00000
     39      -4.7835      2.00000
     40      -4.4364      2.00000
     41      -3.8757      2.00000
     42      -3.3972      2.00000
     43      -3.3061      2.00000
     44      -3.2182      2.00000
     45      -3.1102      2.00000
     46      -2.9003      2.00000
     47      -2.8062      2.00000
     48      -2.4663      2.00000
     49      -2.2562      2.00000
     50      -2.0174      2.00001
     51      -1.9611      2.00006
     52      -1.8484      2.00133
     53      -1.7497      2.01035
     54      -1.5305      2.05622
     55       0.5391     -0.00000
     56       1.1709     -0.00000
     57       1.8774     -0.00000
     58       2.3196     -0.00000
     59       2.5915     -0.00000
     60       2.9018     -0.00000
     61       3.4324     -0.00000
     62       3.4803     -0.00000
     63       4.0167     -0.00000
     64       4.1888      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4492      2.00000
      2     -13.3131      2.00000
      3     -13.1796      2.00000
      4     -13.1671      2.00000
      5     -12.7474      2.00000
      6     -12.3012      2.00000
      7      -9.2588      2.00000
      8      -9.1635      2.00000
      9      -9.1297      2.00000
     10      -9.0835      2.00000
     11      -9.0462      2.00000
     12      -9.0386      2.00000
     13      -9.0338      2.00000
     14      -9.0196      2.00000
     15      -9.0059      2.00000
     16      -8.9618      2.00000
     17      -8.9569      2.00000
     18      -8.9054      2.00000
     19      -8.8867      2.00000
     20      -8.8586      2.00000
     21      -8.8148      2.00000
     22      -8.7378      2.00000
     23      -8.7184      2.00000
     24      -8.6967      2.00000
     25      -8.6804      2.00000
     26      -8.6273      2.00000
     27      -8.5753      2.00000
     28      -8.5240      2.00000
     29      -8.4325      2.00000
     30      -8.4034      2.00000
     31      -8.3742      2.00000
     32      -8.3430      2.00000
     33      -8.3181      2.00000
     34      -8.2639      2.00000
     35      -8.2213      2.00000
     36      -8.1123      2.00000
     37      -5.1079      2.00000
     38      -4.8403      2.00000
     39      -4.7835      2.00000
     40      -4.4364      2.00000
     41      -3.8757      2.00000
     42      -3.3972      2.00000
     43      -3.3061      2.00000
     44      -3.2184      2.00000
     45      -3.1102      2.00000
     46      -2.9003      2.00000
     47      -2.8063      2.00000
     48      -2.4664      2.00000
     49      -2.2561      2.00000
     50      -2.0174      2.00001
     51      -1.9610      2.00006
     52      -1.8483      2.00133
     53      -1.7498      2.01034
     54      -1.5305      2.05623
     55       0.5391     -0.00000
     56       1.1710     -0.00000
     57       1.8774     -0.00000
     58       2.3196     -0.00000
     59       2.5915     -0.00000
     60       2.9018     -0.00000
     61       3.4323     -0.00000
     62       3.4803     -0.00000
     63       4.0166     -0.00000
     64       4.1887      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3582      2.00000
      2     -13.2287      2.00000
      3     -13.1343      2.00000
      4     -13.1090      2.00000
      5     -12.7042      2.00000
      6     -12.2449      2.00000
      7      -9.1843      2.00000
      8      -9.1065      2.00000
      9      -9.0873      2.00000
     10      -9.0618      2.00000
     11      -9.0471      2.00000
     12      -9.0157      2.00000
     13      -8.9964      2.00000
     14      -8.9734      2.00000
     15      -8.9559      2.00000
     16      -8.9194      2.00000
     17      -8.9170      2.00000
     18      -8.8890      2.00000
     19      -8.8466      2.00000
     20      -8.8079      2.00000
     21      -8.7836      2.00000
     22      -8.7430      2.00000
     23      -8.7178      2.00000
     24      -8.7011      2.00000
     25      -8.6383      2.00000
     26      -8.5944      2.00000
     27      -8.5045      2.00000
     28      -8.4395      2.00000
     29      -8.4188      2.00000
     30      -8.3933      2.00000
     31      -8.3721      2.00000
     32      -8.3282      2.00000
     33      -8.2200      2.00000
     34      -8.1985      2.00000
     35      -8.1016      2.00000
     36      -8.0648      2.00000
     37      -5.2263      2.00000
     38      -5.0136      2.00000
     39      -4.8731      2.00000
     40      -4.8390      2.00000
     41      -4.5062      2.00000
     42      -4.1683      2.00000
     43      -3.7048      2.00000
     44      -3.4917      2.00000
     45      -3.3610      2.00000
     46      -3.0094      2.00000
     47      -2.9366      2.00000
     48      -2.7880      2.00000
     49      -2.5181      2.00000
     50      -2.3406      2.00000
     51      -2.2452      2.00000
     52      -2.2279      2.00000
     53      -1.8662      2.00086
     54      -1.5918      2.06752
     55       0.8043     -0.00000
     56       1.5922     -0.00000
     57       1.9815     -0.00000
     58       2.6240     -0.00000
     59       2.8175     -0.00000
     60       2.9809     -0.00000
     61       3.6374     -0.00000
     62       3.9311     -0.00000
     63       4.0236     -0.00000
     64       4.0694     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3582      2.00000
      2     -13.2287      2.00000
      3     -13.1343      2.00000
      4     -13.1090      2.00000
      5     -12.7042      2.00000
      6     -12.2449      2.00000
      7      -9.1843      2.00000
      8      -9.1065      2.00000
      9      -9.0873      2.00000
     10      -9.0618      2.00000
     11      -9.0471      2.00000
     12      -9.0157      2.00000
     13      -8.9964      2.00000
     14      -8.9733      2.00000
     15      -8.9559      2.00000
     16      -8.9194      2.00000
     17      -8.9170      2.00000
     18      -8.8890      2.00000
     19      -8.8467      2.00000
     20      -8.8079      2.00000
     21      -8.7836      2.00000
     22      -8.7430      2.00000
     23      -8.7178      2.00000
     24      -8.7011      2.00000
     25      -8.6383      2.00000
     26      -8.5944      2.00000
     27      -8.5045      2.00000
     28      -8.4395      2.00000
     29      -8.4188      2.00000
     30      -8.3933      2.00000
     31      -8.3721      2.00000
     32      -8.3282      2.00000
     33      -8.2200      2.00000
     34      -8.1985      2.00000
     35      -8.1016      2.00000
     36      -8.0648      2.00000
     37      -5.2261      2.00000
     38      -5.0136      2.00000
     39      -4.8730      2.00000
     40      -4.8391      2.00000
     41      -4.5062      2.00000
     42      -4.1684      2.00000
     43      -3.7049      2.00000
     44      -3.4918      2.00000
     45      -3.3611      2.00000
     46      -3.0094      2.00000
     47      -2.9366      2.00000
     48      -2.7879      2.00000
     49      -2.5182      2.00000
     50      -2.3405      2.00000
     51      -2.2452      2.00000
     52      -2.2279      2.00000
     53      -1.8663      2.00086
     54      -1.5918      2.06752
     55       0.8043     -0.00000
     56       1.5922     -0.00000
     57       1.9816     -0.00000
     58       2.6240     -0.00000
     59       2.8175     -0.00000
     60       2.9809     -0.00000
     61       3.6374     -0.00000
     62       3.9311     -0.00000
     63       4.0236     -0.00000
     64       4.0694     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3134      2.00000
      2     -13.1729      2.00000
      3     -13.1302      2.00000
      4     -13.0738      2.00000
      5     -12.6826      2.00000
      6     -12.2167      2.00000
      7      -9.1348      2.00000
      8      -9.1147      2.00000
      9      -9.0831      2.00000
     10      -9.0480      2.00000
     11      -9.0250      2.00000
     12      -8.9875      2.00000
     13      -8.9789      2.00000
     14      -8.9788      2.00000
     15      -8.9322      2.00000
     16      -8.9267      2.00000
     17      -8.8881      2.00000
     18      -8.8559      2.00000
     19      -8.8118      2.00000
     20      -8.7994      2.00000
     21      -8.7448      2.00000
     22      -8.7165      2.00000
     23      -8.7135      2.00000
     24      -8.6899      2.00000
     25      -8.5939      2.00000
     26      -8.5780      2.00000
     27      -8.4530      2.00000
     28      -8.4343      2.00000
     29      -8.3899      2.00000
     30      -8.3747      2.00000
     31      -8.3210      2.00000
     32      -8.2733      2.00000
     33      -8.1959      2.00000
     34      -8.1663      2.00000
     35      -8.0691      2.00000
     36      -8.0653      2.00000
     37      -5.3492      2.00000
     38      -5.2761      2.00000
     39      -5.1002      2.00000
     40      -5.0825      2.00000
     41      -4.7786      2.00000
     42      -4.6817      2.00000
     43      -3.4651      2.00000
     44      -3.3899      2.00000
     45      -3.3681      2.00000
     46      -3.2657      2.00000
     47      -2.8791      2.00000
     48      -2.7067      2.00000
     49      -2.5612      2.00000
     50      -2.5467      2.00000
     51      -2.4843      2.00000
     52      -2.4497      2.00000
     53      -1.9356      2.00014
     54      -1.6243      2.05523
     55       0.8708     -0.00000
     56       1.6708     -0.00000
     57       2.1815     -0.00000
     58       2.2861     -0.00000
     59       2.7760     -0.00000
     60       2.8637     -0.00000
     61       3.7493     -0.00000
     62       3.7525     -0.00000
     63       4.0588     -0.00000
     64       4.0795     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4481      2.00000
      2     -13.3048      2.00000
      3     -13.2665      2.00000
      4     -13.1874      2.00000
      5     -12.7876      2.00000
      6     -12.3304      2.00000
      7      -9.2862      2.00000
      8      -9.2032      2.00000
      9      -9.1486      2.00000
     10      -9.0945      2.00000
     11      -9.0400      2.00000
     12      -9.0383      2.00000
     13      -9.0351      2.00000
     14      -9.0205      2.00000
     15      -9.0101      2.00000
     16      -9.0013      2.00000
     17      -8.9769      2.00000
     18      -8.9665      2.00000
     19      -8.8853      2.00000
     20      -8.8780      2.00000
     21      -8.7906      2.00000
     22      -8.7679      2.00000
     23      -8.7101      2.00000
     24      -8.7099      2.00000
     25      -8.6743      2.00000
     26      -8.6650      2.00000
     27      -8.6204      2.00000
     28      -8.5474      2.00000
     29      -8.4692      2.00000
     30      -8.4545      2.00000
     31      -8.4365      2.00000
     32      -8.3844      2.00000
     33      -8.3792      2.00000
     34      -8.3112      2.00000
     35      -8.2639      2.00000
     36      -8.2421      2.00000
     37      -4.9693      2.00000
     38      -4.7886      2.00000
     39      -4.1368      2.00000
     40      -4.0782      2.00000
     41      -3.8525      2.00000
     42      -3.7567      2.00000
     43      -2.7313      2.00000
     44      -2.6955      2.00000
     45      -2.6892      2.00000
     46      -2.5760      2.00000
     47      -2.4714      2.00000
     48      -2.3878      2.00000
     49      -2.2929      2.00000
     50      -2.2253      2.00000
     51      -1.7485      2.01059
     52      -1.7358      2.01319
     53      -1.5532      2.06876
     54      -1.5411      2.06365
     55       0.5977     -0.00000
     56       1.2363     -0.00000
     57       1.9140     -0.00000
     58       2.0096     -0.00000
     59       2.1090     -0.00000
     60       2.1825     -0.00000
     61       2.9209     -0.00000
     62       3.0391     -0.00000
     63       3.7533     -0.00000
     64       3.8678     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4115      2.00000
      2     -13.2642      2.00000
      3     -13.2385      2.00000
      4     -13.1597      2.00000
      5     -12.7602      2.00000
      6     -12.3002      2.00000
      7      -9.2586      2.00000
      8      -9.1650      2.00000
      9      -9.1241      2.00000
     10      -9.0849      2.00000
     11      -9.0392      2.00000
     12      -9.0337      2.00000
     13      -9.0285      2.00000
     14      -9.0051      2.00000
     15      -8.9829      2.00000
     16      -8.9778      2.00000
     17      -8.9370      2.00000
     18      -8.9227      2.00000
     19      -8.8970      2.00000
     20      -8.8725      2.00000
     21      -8.8011      2.00000
     22      -8.7807      2.00000
     23      -8.7127      2.00000
     24      -8.6942      2.00000
     25      -8.6670      2.00000
     26      -8.6545      2.00000
     27      -8.5667      2.00000
     28      -8.5269      2.00000
     29      -8.4442      2.00000
     30      -8.4274      2.00000
     31      -8.4120      2.00000
     32      -8.3807      2.00000
     33      -8.3606      2.00000
     34      -8.3256      2.00000
     35      -8.2133      2.00000
     36      -8.1872      2.00000
     37      -4.9834      2.00000
     38      -4.8070      2.00000
     39      -4.2996      2.00000
     40      -4.2297      2.00000
     41      -4.0137      2.00000
     42      -3.9506      2.00000
     43      -3.1734      2.00000
     44      -3.0748      2.00000
     45      -2.6987      2.00000
     46      -2.6454      2.00000
     47      -2.5925      2.00000
     48      -2.5641      2.00000
     49      -2.4369      2.00000
     50      -2.3417      2.00000
     51      -2.1567      2.00000
     52      -2.0259      2.00001
     53      -1.7715      2.00692
     54      -1.5449      2.06561
     55       0.7933     -0.00000
     56       1.5654     -0.00000
     57       2.2579     -0.00000
     58       2.3092     -0.00000
     59       2.5454     -0.00000
     60       2.5847     -0.00000
     61       3.3075     -0.00000
     62       3.3752     -0.00000
     63       3.9586     -0.00000
     64       4.0070     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3379      2.00000
      2     -13.1828      2.00000
      3     -13.1797      2.00000
      4     -13.1070      2.00000
      5     -12.7052      2.00000
      6     -12.2400      2.00000
      7      -9.1855      2.00000
      8      -9.1105      2.00000
      9      -9.0897      2.00000
     10      -9.0547      2.00000
     11      -9.0464      2.00000
     12      -9.0160      2.00000
     13      -9.0029      2.00000
     14      -8.9676      2.00000
     15      -8.9575      2.00000
     16      -8.9412      2.00000
     17      -8.9030      2.00000
     18      -8.8826      2.00000
     19      -8.8306      2.00000
     20      -8.8157      2.00000
     21      -8.7886      2.00000
     22      -8.7703      2.00000
     23      -8.7125      2.00000
     24      -8.6960      2.00000
     25      -8.6273      2.00000
     26      -8.6098      2.00000
     27      -8.4640      2.00000
     28      -8.4532      2.00000
     29      -8.4162      2.00000
     30      -8.3896      2.00000
     31      -8.3781      2.00000
     32      -8.3270      2.00000
     33      -8.3045      2.00000
     34      -8.2784      2.00000
     35      -8.1138      2.00000
     36      -8.0903      2.00000
     37      -5.2195      2.00000
     38      -5.0793      2.00000
     39      -4.8558      2.00000
     40      -4.8048      2.00000
     41      -4.6046      2.00000
     42      -4.5504      2.00000
     43      -3.4401      2.00000
     44      -3.2579      2.00000
     45      -2.8556      2.00000
     46      -2.7979      2.00000
     47      -2.6305      2.00000
     48      -2.5951      2.00000
     49      -2.5335      2.00000
     50      -2.4789      2.00000
     51      -2.4504      2.00000
     52      -2.3517      2.00000
     53      -1.8980      2.00038
     54      -1.6156      2.05902
     55       0.9550     -0.00000
     56       1.7523     -0.00000
     57       2.2955     -0.00000
     58       2.3196     -0.00000
     59       2.5566     -0.00000
     60       2.6105     -0.00000
     61       3.3500     -0.00000
     62       3.4913     -0.00000
     63       4.0177     -0.00000
     64       4.0578     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3010      2.00000
      2     -13.1547      2.00000
      3     -13.1346      2.00000
      4     -13.0838      2.00000
      5     -12.6778      2.00000
      6     -12.2101      2.00000
      7      -9.1343      2.00000
      8      -9.1210      2.00000
      9      -9.0928      2.00000
     10      -9.0387      2.00000
     11      -9.0218      2.00000
     12      -8.9902      2.00000
     13      -8.9875      2.00000
     14      -8.9815      2.00000
     15      -8.9537      2.00000
     16      -8.9366      2.00000
     17      -8.8763      2.00000
     18      -8.8545      2.00000
     19      -8.8021      2.00000
     20      -8.7760      2.00000
     21      -8.7550      2.00000
     22      -8.7354      2.00000
     23      -8.7145      2.00000
     24      -8.6901      2.00000
     25      -8.6053      2.00000
     26      -8.5815      2.00000
     27      -8.4564      2.00000
     28      -8.4145      2.00000
     29      -8.3898      2.00000
     30      -8.3622      2.00000
     31      -8.3176      2.00000
     32      -8.2886      2.00000
     33      -8.2385      2.00000
     34      -8.1895      2.00000
     35      -8.0791      2.00000
     36      -8.0715      2.00000
     37      -5.4020      2.00000
     38      -5.3127      2.00000
     39      -5.2318      2.00000
     40      -5.1835      2.00000
     41      -5.0123      2.00000
     42      -4.8740      2.00000
     43      -3.2290      2.00000
     44      -3.0194      2.00000
     45      -2.9231      2.00000
     46      -2.9064      2.00000
     47      -2.7255      2.00000
     48      -2.6595      2.00000
     49      -2.5576      2.00000
     50      -2.5313      2.00000
     51      -2.4972      2.00000
     52      -2.3757      2.00000
     53      -1.9806      2.00004
     54      -1.6577      2.03996
     55       0.9709     -0.00000
     56       1.6988     -0.00000
     57       2.2104     -0.00000
     58       2.2529     -0.00000
     59       2.3284     -0.00000
     60       2.4675     -0.00000
     61       3.2727     -0.00000
     62       3.4291     -0.00000
     63       4.0072     -0.00000
     64       4.0634     -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
-19.793   0.000  -0.000   0.019  -0.000 -19.775   0.000  -0.000
  0.000 -19.846   0.011   0.000  -0.016   0.000 -19.826   0.010
 -0.000   0.011 -19.870   0.000   0.004  -0.000   0.010 -19.849
  0.019   0.000   0.000 -19.852   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.792  -0.000  -0.016   0.004
-19.775   0.000  -0.000   0.018  -0.000 -19.738   0.000  -0.000
  0.000 -19.826   0.010   0.000  -0.016   0.000 -19.788   0.010
 -0.000   0.010 -19.849   0.000   0.004  -0.000   0.010 -19.810
  0.018   0.000   0.000 -19.832   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.773  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.027  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.676   0.000  -0.000   1.017   0.000  -1.528  -0.000   0.000  -0.974  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.909   0.096   0.000   0.326  -0.000  -0.793  -0.079  -0.000  -0.306  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.096   2.663   0.000   0.323   0.000  -0.079  -0.595  -0.000  -0.304   0.647  -0.107  -0.097   0.024  -0.000  -0.006
  1.017   0.000   0.000   3.863   0.000  -0.975  -0.000  -0.000  -1.731  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.326   0.323   0.000   4.713  -0.000  -0.306  -0.303  -0.000  -2.527  -0.144   0.098  -0.494  -0.209  -0.000   0.019
 -1.528  -0.000   0.000  -0.975  -0.000   1.382   0.000  -0.000   0.932   0.000   0.000  -0.000   0.000   0.000   0.338  -0.000
 -0.000  -0.793  -0.079  -0.000  -0.306   0.000   0.679   0.065   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.595  -0.000  -0.303  -0.000   0.065   0.526   0.000   0.285  -0.669   0.168   0.125   0.044  -0.000  -0.028
 -0.974  -0.000  -0.000  -1.731  -0.000   0.932   0.000   0.000   1.600   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.304  -0.000  -2.527   0.000   0.288   0.285   0.000   2.344   0.136  -0.092   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.647  -0.000  -0.144   0.000   0.446  -0.669   0.000   0.136   2.643  -0.668  -0.080   0.222   0.000   0.035
  0.000   0.102  -0.107   0.000   0.098  -0.000  -0.135   0.168  -0.000  -0.092  -0.668   0.212   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.494   0.000   0.145   0.125   0.000   0.526  -0.080   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.338   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.019  -0.000  -0.016  -0.028  -0.000  -0.089   0.035  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.071  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0192: real time      0.0192
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0948: real time      0.0972
    STRESS:  cpu time      0.2335: real time      0.2392
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0019: real time      0.0019
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5720.58996  5672.79192-10347.59423    -0.08880   -19.00174    -0.00051
  Hartree  8484.03710  8454.19629 -6622.96938    -0.04138    -6.71313     0.00082
  E(xc)    -506.46041  -506.59013  -508.17664    -0.00023    -0.07308    -0.00000
  Local  -15369.03027-15292.58688 15794.51738     0.12673    24.00619    -0.00064
  n-local   -78.02869   -78.25961   -82.02919    -0.00106    -0.06536    -0.00000
  augment    90.24211    89.86318    87.92831     0.00087    -0.06051    -0.00008
  Kinetic  1380.96280  1383.15396  1399.22999     0.00299     1.64625    -0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03480    -0.77867    -2.44117    -0.00088    -0.26138    -0.00051
  in kB      -3.35984    -2.52822    -7.92607    -0.00285    -0.84866    -0.00166
  external pressure =       -4.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.721E-02 -.397E+02 0.114E+04   -.706E-02 0.350E+02 -.113E+04   -.119E-02 0.381E+01 -.457E+01   0.211E-08 0.722E-04 0.148E-02
   -.860E-02 0.752E+01 0.163E+03   0.865E-02 -.789E+01 -.162E+03   -.626E-03 0.274E+00 -.903E+00   0.890E-09 -.295E-03 0.179E-03
   -.253E-01 0.501E+02 -.827E+03   0.248E-01 -.489E+02 0.828E+03   0.744E-03 -.102E+01 -.144E+01   0.174E-06 -.562E-04 -.865E-03
   -.394E-02 0.721E+01 0.828E+03   0.382E-02 -.523E+01 -.829E+03   -.593E-03 -.148E+01 0.140E+01   0.529E-07 -.987E-04 0.678E-03
   -.197E-01 -.142E+02 -.162E+03   0.196E-01 0.141E+02 0.161E+03   -.142E-03 0.118E+00 0.111E+01   -.997E-07 0.106E-03 -.211E-03
   0.379E-02 -.848E+02 -.111E+04   -.352E-02 0.818E+02 0.110E+04   -.115E-02 0.354E+01 0.263E+01   0.960E-06 0.343E-05 -.197E-02
   0.583E-02 0.325E+02 0.600E+03   -.613E-02 -.351E+02 -.604E+03   0.161E-03 0.289E+01 0.375E+01   -.717E-07 0.226E-04 0.919E-03
   0.185E-01 -.478E+01 0.806E+02   -.196E-01 0.470E+01 -.815E+02   0.302E-03 0.666E-01 0.892E+00   -.727E-09 0.421E-04 0.113E-03
   -.374E-02 -.359E+02 -.421E+03   0.352E-02 0.367E+02 0.421E+03   0.227E-03 -.467E+00 0.713E+00   -.206E-06 0.635E-04 0.158E-03
   -.561E-02 -.605E+01 0.405E+03   0.580E-02 0.615E+01 -.404E+03   0.131E-03 0.731E-01 -.150E+01   -.133E-06 -.169E-04 0.172E-03
   0.237E-02 0.648E+01 -.777E+02   -.278E-02 -.666E+01 0.785E+02   -.152E-04 0.180E+00 -.490E+00   0.213E-06 -.555E-04 -.144E-03
   0.258E-01 0.715E+02 -.617E+03   -.271E-01 -.746E+02 0.622E+03   0.410E-03 0.213E+01 -.411E+01   0.387E-06 0.382E-03 -.115E-02
 -----------------------------------------------------------------------------------------------
   -.333E-02 -.101E+02 0.250E+01   -.289E-13 -.284E-13 -.455E-12   -.175E-02 0.101E+02 -.251E+01   0.128E-05 0.170E-03 -.646E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000621     -0.881400      0.921571
      2.22727      5.11333      4.13694        -0.000155     -0.094989     -0.081003
      0.12392      5.22004      7.79714         0.000642      0.099181      0.057221
      2.22726      1.70963      1.66682        -0.000297      0.502730     -0.213654
      0.12394      1.69188      5.26883         0.000257      0.088510      0.342638
      2.22729      1.54176      8.78569        -0.000458      0.482540     -0.577726
      0.12405      2.55350      0.45258         0.000283      0.290894     -0.202307
      2.22734      2.55415      4.15373        -0.000371     -0.007870     -0.049327
      0.12407      2.59403      7.85850         0.000435      0.254396     -0.165731
      2.22726      5.97495      1.66682         0.000743      0.173601     -0.530281
      0.12410      5.97560      5.25133         0.000005      0.003109      0.267146
      2.22737      6.03044      8.99984        -0.000463     -0.910701      0.231453
 -----------------------------------------------------------------------------------
    total drift:                               -0.005077      0.005217     -0.002121


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.11108817 eV

  energy  without entropy=      -35.13501149  energy(sigma->0) =      -35.11906261
 
 d Force = 0.1263576E+00[-0.423E-01, 0.295E+00]  d Energy = 0.1316474E+00-0.529E-02
 d Force =-0.7221202E+02[-0.734E+02,-0.710E+02]  d Ewald  =-0.7231313E+02 0.101E+00


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -1.03480     -0.00088     -0.00051
     -0.00088     -0.77867     -0.26138
     -0.00051     -0.26138     -2.44117
  FORCES: max atom, RMS     0.939652    0.384008
  FORCE total and by dimension    1.330243    0.910701
  Stress total and by dimension    2.788027    2.441169


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


    WAVPRE:  cpu time      0.0082: real time      0.0139
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0438: real time      0.0438
     LOOP+:  cpu time      8.0794: real time      8.2455


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


    POTLOK:  cpu time      0.0075: real time      0.0076
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      0.5121: real time      0.5154
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0184
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5407: real time      0.5442

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1481723E-01  (-0.1146697E+02)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7953817 magnetization 

 Broyden mixing:
  rms(total) = 0.22843E+00    rms(broyden)= 0.22842E+00
  rms(prec ) = 0.23070E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10367.45442193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65337690
  PAW double counting   =     10838.56257511   -10611.37100148
  entropy T*S    EENTRO =         0.02367203
  eigenvalues    EBANDS =      -794.39541392
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.09626124 eV

  energy without entropy =      -35.11993327  energy(sigma->0) =      -35.10415192


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




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


    POTLOK:  cpu time      0.0088: real time      0.0186
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5850: real time      0.5852
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6150: real time      0.6249

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.1020373E+00  (-0.1133548E+00)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7587430 magnetization 

 Broyden mixing:
  rms(total) = 0.95489E-01    rms(broyden)= 0.95482E-01
  rms(prec ) = 0.97987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10366.98613861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64932216
  PAW double counting   =     10871.93705229   -10644.90593492
  entropy T*S    EENTRO =         0.02312310
  eigenvalues    EBANDS =      -794.80067460
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19829853 eV

  energy without entropy =      -35.22142163  energy(sigma->0) =      -35.20600623


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




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


    POTLOK:  cpu time      0.0135: real time      0.0181
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5793: real time      0.5794
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6139: real time      0.6185

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.2789372E-02  (-0.1446656E-02)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7644181 magnetization 

 Broyden mixing:
  rms(total) = 0.73418E-01    rms(broyden)= 0.73417E-01
  rms(prec ) = 0.74689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1212
  1.1212  1.1212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10366.30299388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64815251
  PAW double counting   =     10860.75791619   -10633.65378237
  entropy T*S    EENTRO =         0.02327094
  eigenvalues    EBANDS =      -795.55302459
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19550916 eV

  energy without entropy =      -35.21878009  energy(sigma->0) =      -35.20326614


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




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


    POTLOK:  cpu time      0.0087: real time      0.0204
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5616: real time      0.5618
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5914: real time      0.6034

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1625008E-02  (-0.5413586E-03)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7651596 magnetization 

 Broyden mixing:
  rms(total) = 0.36587E-01    rms(broyden)= 0.36587E-01
  rms(prec ) = 0.36893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3451
  1.9772  1.2152  0.8429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10365.81648395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65091799
  PAW double counting   =     10844.01204226   -10616.86947407
  entropy T*S    EENTRO =         0.02339576
  eigenvalues    EBANDS =      -796.07923420
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19388415 eV

  energy without entropy =      -35.21727991  energy(sigma->0) =      -35.20168274


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0094: real time      0.0213
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5736: real time      0.5737
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6042: real time      0.6161

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1127014E-04  (-0.1433871E-03)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7659732 magnetization 

 Broyden mixing:
  rms(total) = 0.78344E-02    rms(broyden)= 0.78343E-02
  rms(prec ) = 0.81660E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2214
  2.2082  0.9773  0.8500  0.8500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10365.45836807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64726910
  PAW double counting   =     10834.03034607   -10606.85493270
  entropy T*S    EENTRO =         0.02336227
  eigenvalues    EBANDS =      -796.46652414
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19389542 eV

  energy without entropy =      -35.21725769  energy(sigma->0) =      -35.20168284


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0101: real time      0.0185
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5268: real time      0.5271
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5582: real time      0.5669

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.4795120E-04  (-0.5074476E-05)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7663713 magnetization 

 Broyden mixing:
  rms(total) = 0.60054E-02    rms(broyden)= 0.60054E-02
  rms(prec ) = 0.62604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3934
  2.2998  0.9364  1.0355  1.3476  1.3476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10365.33122365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64585692
  PAW double counting   =     10832.13491448   -10604.94882673
  entropy T*S    EENTRO =         0.02336467
  eigenvalues    EBANDS =      -796.60298111
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19394337 eV

  energy without entropy =      -35.21730804  energy(sigma->0) =      -35.20173160


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0092: real time      0.0172
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      0.5057: real time      0.5057
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5361: real time      0.5441

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1045603E-03  (-0.5236674E-05)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7665341 magnetization 

 Broyden mixing:
  rms(total) = 0.22499E-02    rms(broyden)= 0.22499E-02
  rms(prec ) = 0.24572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4214
  2.5277  1.6559  1.3695  1.0625  1.0625  0.8504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10365.16000515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64414122
  PAW double counting   =     10831.33573362   -10604.14213995
  entropy T*S    EENTRO =         0.02336711
  eigenvalues    EBANDS =      -796.78009683
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19404793 eV

  energy without entropy =      -35.21741504  energy(sigma->0) =      -35.20183697


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0092: real time      0.0180
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5023: real time      0.5024
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.0187: real time      0.0187
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5452: real time      0.5540

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7928793E-04  (-0.2050077E-05)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7664982 magnetization 

 Broyden mixing:
  rms(total) = 0.84448E-03    rms(broyden)= 0.84448E-03
  rms(prec ) = 0.10820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  2.5753  1.4518  1.4518  0.8726  0.9347  1.1415  1.1415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10365.04926627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64333358
  PAW double counting   =     10831.21872639   -10604.02305015
  entropy T*S    EENTRO =         0.02337144
  eigenvalues    EBANDS =      -796.89219427
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19412722 eV

  energy without entropy =      -35.21749866  energy(sigma->0) =      -35.20191770


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0175: real time      0.0179
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4573: real time      0.4573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0193: real time      0.0216
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.4982: real time      0.5008

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3550860E-04  (-0.2294418E-06)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7665147 magnetization 

 Broyden mixing:
  rms(total) = 0.48136E-03    rms(broyden)= 0.48136E-03
  rms(prec ) = 0.74639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4629
  2.4805  1.9355  1.9355  1.4405  1.2199  0.9381  0.9381  0.8149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10365.00556833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64297690
  PAW double counting   =     10831.34812459   -10604.15238887
  entropy T*S    EENTRO =         0.02337493
  eigenvalues    EBANDS =      -796.93563400
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19416273 eV

  energy without entropy =      -35.21753765  energy(sigma->0) =      -35.20195437


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0133: real time      0.0262
    SETDIJ:  cpu time      0.0022: real time      0.0025
     EDDAV:  cpu time      0.5043: real time      0.5063
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5397: real time      0.5549

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.9290129E-04  (-0.1941735E-05)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7664839 magnetization 

 Broyden mixing:
  rms(total) = 0.55224E-03    rms(broyden)= 0.55224E-03
  rms(prec ) = 0.62154E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4996
  3.1300  2.5137  1.5632  1.5632  1.0354  1.0354  0.9548  0.9491  0.7513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10364.87507526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64200405
  PAW double counting   =     10831.77219742   -10604.57677233
  entropy T*S    EENTRO =         0.02338329
  eigenvalues    EBANDS =      -797.06494485
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19425563 eV

  energy without entropy =      -35.21763892  energy(sigma->0) =      -35.20205006


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0091: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4634: real time      0.4732
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0186: real time      0.0186
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4939: real time      0.5146

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3306019E-04  (-0.5094814E-06)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7664911 magnetization 

 Broyden mixing:
  rms(total) = 0.40120E-03    rms(broyden)= 0.40120E-03
  rms(prec ) = 0.43361E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5175
  3.3389  2.6168  1.5606  1.5606  1.3039  1.3039  0.9589  0.9589  0.8567  0.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10364.81448549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64155234
  PAW double counting   =     10831.83949858   -10604.64399341
  entropy T*S    EENTRO =         0.02338732
  eigenvalues    EBANDS =      -797.12520008
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19428869 eV

  energy without entropy =      -35.21767601  energy(sigma->0) =      -35.20208446


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0194
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4716: real time      0.4718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5012: real time      0.5126

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1274367E-04  (-0.1911983E-06)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7664942 magnetization 

 Broyden mixing:
  rms(total) = 0.18050E-03    rms(broyden)= 0.18050E-03
  rms(prec ) = 0.21303E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5994
  4.1932  2.5052  1.6763  1.6763  1.4544  1.3610  1.0905  1.0905  0.9290  0.8697
  0.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10364.78619392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64130504
  PAW double counting   =     10831.76810546   -10604.57272365
  entropy T*S    EENTRO =         0.02338714
  eigenvalues    EBANDS =      -797.15313355
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19430143 eV

  energy without entropy =      -35.21768858  energy(sigma->0) =      -35.20209715


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0204
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4574: real time      0.4578
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4682: real time      0.4805

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5797519E-05  (-0.9495303E-07)
 number of electron     107.9999927 magnetization 
 augmentation part       29.7664942 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1097.27533895
  -Hartree energ DENC   =    -10364.75493358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64108272
  PAW double counting   =     10831.72239527   -10604.52712846
  entropy T*S    EENTRO =         0.02338788
  eigenvalues    EBANDS =      -797.18406311
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.19430723 eV

  energy without entropy =      -35.21769511  energy(sigma->0) =      -35.20210319


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4517       2 -42.1178       3 -41.7831       4 -41.7306       5 -42.0915
       6 -42.2379       7 -91.1697       8 -91.8896       9 -91.9422      10 -92.1402
      11 -91.9135      12 -91.3786
 
 
 
 E-fermi :  -1.3534     XC(G=0):  -6.2891     alpha+bet : -4.2771

 Fermi energy:        -1.3534231730

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5496      2.00000
      2     -13.3954      2.00000
      3     -13.2739      2.00000
      4     -13.1720      2.00000
      5     -12.7434      2.00000
      6     -12.3535      2.00000
      7      -9.3040      2.00000
      8      -9.2151      2.00000
      9      -9.1857      2.00000
     10      -9.1221      2.00000
     11      -9.1043      2.00000
     12      -9.0928      2.00000
     13      -9.0558      2.00000
     14      -9.0485      2.00000
     15      -9.0324      2.00000
     16      -8.9844      2.00000
     17      -8.9822      2.00000
     18      -8.9073      2.00000
     19      -8.8846      2.00000
     20      -8.8748      2.00000
     21      -8.8424      2.00000
     22      -8.7716      2.00000
     23      -8.7513      2.00000
     24      -8.7230      2.00000
     25      -8.6652      2.00000
     26      -8.6446      2.00000
     27      -8.6402      2.00000
     28      -8.5670      2.00000
     29      -8.4602      2.00000
     30      -8.4102      2.00000
     31      -8.3814      2.00000
     32      -8.3623      2.00000
     33      -8.3328      2.00000
     34      -8.2293      2.00000
     35      -8.1653      2.00000
     36      -8.1309      2.00000
     37      -5.4877      2.00000
     38      -5.0638      2.00000
     39      -5.0510      2.00000
     40      -4.1788      2.00000
     41      -4.0068      2.00000
     42      -3.4404      2.00000
     43      -3.0951      2.00000
     44      -2.9581      2.00000
     45      -2.7281      2.00000
     46      -2.4481      2.00000
     47      -2.2400      2.00000
     48      -2.0121      2.00003
     49      -1.9828      2.00008
     50      -1.8798      2.00126
     51      -1.6596      2.05250
     52      -1.5600      2.05644
     53      -1.4830      1.88087
     54      -1.3501      0.97183
     55      -0.3239     -0.00000
     56       0.4943     -0.00000
     57       1.4282     -0.00000
     58       1.7411     -0.00000
     59       2.3197     -0.00000
     60       2.3726     -0.00000
     61       2.8807     -0.00000
     62       3.2186     -0.00000
     63       3.6171     -0.00000
     64       4.1905      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4974      2.00000
      2     -13.3559      2.00000
      3     -13.2359      2.00000
      4     -13.1565      2.00000
      5     -12.7239      2.00000
      6     -12.3274      2.00000
      7      -9.2758      2.00000
      8      -9.1772      2.00000
      9      -9.1595      2.00000
     10      -9.1030      2.00000
     11      -9.0763      2.00000
     12      -9.0658      2.00000
     13      -9.0524      2.00000
     14      -9.0436      2.00000
     15      -9.0149      2.00000
     16      -8.9699      2.00000
     17      -8.9651      2.00000
     18      -8.8943      2.00000
     19      -8.8899      2.00000
     20      -8.8553      2.00000
     21      -8.8197      2.00000
     22      -8.7773      2.00000
     23      -8.7509      2.00000
     24      -8.7163      2.00000
     25      -8.6806      2.00000
     26      -8.6373      2.00000
     27      -8.6127      2.00000
     28      -8.5489      2.00000
     29      -8.4474      2.00000
     30      -8.4063      2.00000
     31      -8.3926      2.00000
     32      -8.3566      2.00000
     33      -8.3087      2.00000
     34      -8.1913      2.00000
     35      -8.1281      2.00000
     36      -8.0884      2.00000
     37      -5.3818      2.00000
     38      -4.9884      2.00000
     39      -4.9803      2.00000
     40      -4.2248      2.00000
     41      -3.9902      2.00000
     42      -3.6284      2.00000
     43      -3.4795      2.00000
     44      -3.2561      2.00000
     45      -3.1025      2.00000
     46      -3.0770      2.00000
     47      -2.5983      2.00000
     48      -2.3778      2.00000
     49      -2.2651      2.00000
     50      -2.0200      2.00003
     51      -1.8592      2.00203
     52      -1.8481      2.00261
     53      -1.7633      2.01358
     54      -1.5080      1.96552
     55       0.2338     -0.00000
     56       0.9473     -0.00000
     57       1.8189     -0.00000
     58       2.2963     -0.00000
     59       2.7660     -0.00000
     60       2.9939     -0.00000
     61       3.3295     -0.00000
     62       3.4451     -0.00000
     63       3.7415     -0.00000
     64       4.1840      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3903      2.00000
      2     -13.2688      2.00000
      3     -13.1639      2.00000
      4     -13.1304      2.00000
      5     -12.6857      2.00000
      6     -12.2749      2.00000
      7      -9.2004      2.00000
      8      -9.1210      2.00000
      9      -9.0997      2.00000
     10      -9.0844      2.00000
     11      -9.0654      2.00000
     12      -9.0320      2.00000
     13      -8.9972      2.00000
     14      -8.9804      2.00000
     15      -8.9680      2.00000
     16      -8.9429      2.00000
     17      -8.9181      2.00000
     18      -8.8932      2.00000
     19      -8.8619      2.00000
     20      -8.8177      2.00000
     21      -8.7981      2.00000
     22      -8.7726      2.00000
     23      -8.7393      2.00000
     24      -8.7093      2.00000
     25      -8.6685      2.00000
     26      -8.6010      2.00000
     27      -8.5416      2.00000
     28      -8.4592      2.00000
     29      -8.4453      2.00000
     30      -8.4077      2.00000
     31      -8.3947      2.00000
     32      -8.3511      2.00000
     33      -8.2170      2.00000
     34      -8.1277      2.00000
     35      -8.0826      2.00000
     36      -8.0482      2.00000
     37      -5.2457      2.00000
     38      -5.0088      2.00000
     39      -4.9164      2.00000
     40      -4.6621      2.00000
     41      -4.3901      2.00000
     42      -4.0737      2.00000
     43      -3.9237      2.00000
     44      -3.7680      2.00000
     45      -3.6065      2.00000
     46      -3.3360      2.00000
     47      -3.1362      2.00000
     48      -2.7697      2.00000
     49      -2.6086      2.00000
     50      -2.4682      2.00000
     51      -2.3304      2.00000
     52      -2.1059      2.00000
     53      -1.9252      2.00040
     54      -1.6059      2.07050
     55       0.7140     -0.00000
     56       1.6724     -0.00000
     57       2.0873     -0.00000
     58       2.7156     -0.00000
     59       2.9418     -0.00000
     60       3.0566     -0.00000
     61       3.3333     -0.00000
     62       3.6955     -0.00000
     63       3.9851     -0.00000
     64       4.3875      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3365      2.00000
      2     -13.2065      2.00000
      3     -13.1572      2.00000
      4     -13.1059      2.00000
      5     -12.6670      2.00000
      6     -12.2485      2.00000
      7      -9.1529      2.00000
      8      -9.1255      2.00000
      9      -9.0909      2.00000
     10      -9.0721      2.00000
     11      -9.0347      2.00000
     12      -9.0022      2.00000
     13      -8.9863      2.00000
     14      -8.9641      2.00000
     15      -8.9458      2.00000
     16      -8.9102      2.00000
     17      -8.8990      2.00000
     18      -8.8722      2.00000
     19      -8.8535      2.00000
     20      -8.8128      2.00000
     21      -8.7648      2.00000
     22      -8.7354      2.00000
     23      -8.7294      2.00000
     24      -8.7132      2.00000
     25      -8.5965      2.00000
     26      -8.5948      2.00000
     27      -8.4739      2.00000
     28      -8.4677      2.00000
     29      -8.4117      2.00000
     30      -8.4053      2.00000
     31      -8.3401      2.00000
     32      -8.2939      2.00000
     33      -8.1842      2.00000
     34      -8.1684      2.00000
     35      -8.0867      2.00000
     36      -8.0598      2.00000
     37      -5.2525      2.00000
     38      -5.1711      2.00000
     39      -5.0403      2.00000
     40      -4.9855      2.00000
     41      -4.5575      2.00000
     42      -4.4711      2.00000
     43      -3.8531      2.00000
     44      -3.8406      2.00000
     45      -3.6068      2.00000
     46      -3.4865      2.00000
     47      -3.0819      2.00000
     48      -2.9670      2.00000
     49      -2.7951      2.00000
     50      -2.7511      2.00000
     51      -2.3995      2.00000
     52      -2.3392      2.00000
     53      -2.0181      2.00003
     54      -1.6502      2.05672
     55       0.8442     -0.00000
     56       1.9279     -0.00000
     57       2.4043     -0.00000
     58       2.5251     -0.00000
     59       2.8130     -0.00000
     60       2.9281     -0.00000
     61       3.3828     -0.00000
     62       3.6775     -0.00000
     63       4.0982     -0.00000
     64       4.4946      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5088      2.00000
      2     -13.3767      2.00000
      3     -13.2588      2.00000
      4     -13.2086      2.00000
      5     -12.7593      2.00000
      6     -12.3546      2.00000
      7      -9.3034      2.00000
      8      -9.2169      2.00000
      9      -9.1789      2.00000
     10      -9.1117      2.00000
     11      -9.0866      2.00000
     12      -9.0833      2.00000
     13      -9.0525      2.00000
     14      -9.0442      2.00000
     15      -9.0306      2.00000
     16      -9.0002      2.00000
     17      -8.9904      2.00000
     18      -8.9297      2.00000
     19      -8.8872      2.00000
     20      -8.8761      2.00000
     21      -8.8446      2.00000
     22      -8.7517      2.00000
     23      -8.7431      2.00000
     24      -8.7183      2.00000
     25      -8.6768      2.00000
     26      -8.6761      2.00000
     27      -8.6462      2.00000
     28      -8.5701      2.00000
     29      -8.4593      2.00000
     30      -8.4182      2.00000
     31      -8.3948      2.00000
     32      -8.3873      2.00000
     33      -8.3438      2.00000
     34      -8.3347      2.00000
     35      -8.2822      2.00000
     36      -8.1856      2.00000
     37      -5.1558      2.00000
     38      -4.9028      2.00000
     39      -4.8007      2.00000
     40      -4.3442      2.00000
     41      -3.6828      2.00000
     42      -3.3499      2.00000
     43      -3.1112      2.00000
     44      -2.9630      2.00000
     45      -2.6363      2.00000
     46      -2.6023      2.00000
     47      -2.3710      2.00000
     48      -2.2259      2.00000
     49      -2.1301      2.00000
     50      -1.9606      2.00015
     51      -1.7881      2.00878
     52      -1.6127      2.06948
     53      -1.5595      2.05597
     54      -1.4550      1.74891
     55       0.2335     -0.00000
     56       0.8687     -0.00000
     57       1.5138     -0.00000
     58       1.7687     -0.00000
     59       2.2066     -0.00000
     60       2.3898     -0.00000
     61       2.8657     -0.00000
     62       3.0651     -0.00000
     63       3.8649     -0.00000
     64       4.1351      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4626      2.00000
      2     -13.3377      2.00000
      3     -13.2240      2.00000
      4     -13.1883      2.00000
      5     -12.7349      2.00000
      6     -12.3265      2.00000
      7      -9.2755      2.00000
      8      -9.1788      2.00000
      9      -9.1541      2.00000
     10      -9.1018      2.00000
     11      -9.0666      2.00000
     12      -9.0565      2.00000
     13      -9.0492      2.00000
     14      -9.0301      2.00000
     15      -9.0116      2.00000
     16      -8.9823      2.00000
     17      -8.9653      2.00000
     18      -8.9056      2.00000
     19      -8.8926      2.00000
     20      -8.8662      2.00000
     21      -8.8339      2.00000
     22      -8.7584      2.00000
     23      -8.7422      2.00000
     24      -8.7211      2.00000
     25      -8.7048      2.00000
     26      -8.6505      2.00000
     27      -8.6006      2.00000
     28      -8.5480      2.00000
     29      -8.4481      2.00000
     30      -8.4193      2.00000
     31      -8.3969      2.00000
     32      -8.3661      2.00000
     33      -8.3368      2.00000
     34      -8.2874      2.00000
     35      -8.2354      2.00000
     36      -8.1363      2.00000
     37      -5.1280      2.00000
     38      -4.8492      2.00000
     39      -4.8030      2.00000
     40      -4.4163      2.00000
     41      -3.9025      2.00000
     42      -3.4175      2.00000
     43      -3.3429      2.00000
     44      -3.2413      2.00000
     45      -3.1352      2.00000
     46      -2.9339      2.00000
     47      -2.8183      2.00000
     48      -2.5028      2.00000
     49      -2.2703      2.00000
     50      -2.0301      2.00002
     51      -1.9832      2.00008
     52      -1.8676      2.00168
     53      -1.8083      2.00597
     54      -1.5595      2.05597
     55       0.5256     -0.00000
     56       1.2517     -0.00000
     57       1.8820     -0.00000
     58       2.3095     -0.00000
     59       2.5782     -0.00000
     60       2.8793     -0.00000
     61       3.3067     -0.00000
     62       3.4627     -0.00000
     63       3.9774     -0.00000
     64       4.1703      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4626      2.00000
      2     -13.3377      2.00000
      3     -13.2240      2.00000
      4     -13.1883      2.00000
      5     -12.7349      2.00000
      6     -12.3265      2.00000
      7      -9.2755      2.00000
      8      -9.1788      2.00000
      9      -9.1541      2.00000
     10      -9.1018      2.00000
     11      -9.0665      2.00000
     12      -9.0565      2.00000
     13      -9.0492      2.00000
     14      -9.0302      2.00000
     15      -9.0116      2.00000
     16      -8.9824      2.00000
     17      -8.9654      2.00000
     18      -8.9056      2.00000
     19      -8.8926      2.00000
     20      -8.8662      2.00000
     21      -8.8339      2.00000
     22      -8.7584      2.00000
     23      -8.7422      2.00000
     24      -8.7211      2.00000
     25      -8.7048      2.00000
     26      -8.6506      2.00000
     27      -8.6006      2.00000
     28      -8.5480      2.00000
     29      -8.4481      2.00000
     30      -8.4193      2.00000
     31      -8.3969      2.00000
     32      -8.3661      2.00000
     33      -8.3368      2.00000
     34      -8.2874      2.00000
     35      -8.2354      2.00000
     36      -8.1363      2.00000
     37      -5.1279      2.00000
     38      -4.8492      2.00000
     39      -4.8030      2.00000
     40      -4.4164      2.00000
     41      -3.9024      2.00000
     42      -3.4175      2.00000
     43      -3.3429      2.00000
     44      -3.2414      2.00000
     45      -3.1353      2.00000
     46      -2.9339      2.00000
     47      -2.8184      2.00000
     48      -2.5028      2.00000
     49      -2.2702      2.00000
     50      -2.0301      2.00002
     51      -1.9831      2.00008
     52      -1.8675      2.00168
     53      -1.8084      2.00597
     54      -1.5595      2.05598
     55       0.5256     -0.00000
     56       1.2517     -0.00000
     57       1.8820     -0.00000
     58       2.3096     -0.00000
     59       2.5781     -0.00000
     60       2.8793     -0.00000
     61       3.3067     -0.00000
     62       3.4627     -0.00000
     63       3.9774     -0.00000
     64       4.1703      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3698      2.00000
      2     -13.2512      2.00000
      3     -13.1619      2.00000
      4     -13.1483      2.00000
      5     -12.6864      2.00000
      6     -12.2702      2.00000
      7      -9.2011      2.00000
      8      -9.1229      2.00000
      9      -9.1046      2.00000
     10      -9.0786      2.00000
     11      -9.0636      2.00000
     12      -9.0330      2.00000
     13      -9.0020      2.00000
     14      -8.9790      2.00000
     15      -8.9652      2.00000
     16      -8.9373      2.00000
     17      -8.9285      2.00000
     18      -8.8951      2.00000
     19      -8.8581      2.00000
     20      -8.8239      2.00000
     21      -8.8037      2.00000
     22      -8.7636      2.00000
     23      -8.7411      2.00000
     24      -8.7249      2.00000
     25      -8.6617      2.00000
     26      -8.6125      2.00000
     27      -8.5277      2.00000
     28      -8.4577      2.00000
     29      -8.4378      2.00000
     30      -8.4119      2.00000
     31      -8.3957      2.00000
     32      -8.3533      2.00000
     33      -8.2371      2.00000
     34      -8.2234      2.00000
     35      -8.1185      2.00000
     36      -8.0840      2.00000
     37      -5.2441      2.00000
     38      -5.0484      2.00000
     39      -4.8960      2.00000
     40      -4.8441      2.00000
     41      -4.5452      2.00000
     42      -4.2058      2.00000
     43      -3.7142      2.00000
     44      -3.5173      2.00000
     45      -3.3809      2.00000
     46      -3.0186      2.00000
     47      -2.9600      2.00000
     48      -2.8207      2.00000
     49      -2.5272      2.00000
     50      -2.3515      2.00000
     51      -2.2693      2.00000
     52      -2.2493      2.00000
     53      -1.9507      2.00020
     54      -1.6182      2.06827
     55       0.7916     -0.00000
     56       1.7341     -0.00000
     57       1.9639     -0.00000
     58       2.6237     -0.00000
     59       2.7870     -0.00000
     60       2.9416     -0.00000
     61       3.4704     -0.00000
     62       3.8736     -0.00000
     63       3.9910     -0.00000
     64       4.0846     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3698      2.00000
      2     -13.2512      2.00000
      3     -13.1619      2.00000
      4     -13.1483      2.00000
      5     -12.6864      2.00000
      6     -12.2702      2.00000
      7      -9.2011      2.00000
      8      -9.1229      2.00000
      9      -9.1046      2.00000
     10      -9.0786      2.00000
     11      -9.0636      2.00000
     12      -9.0330      2.00000
     13      -9.0019      2.00000
     14      -8.9790      2.00000
     15      -8.9652      2.00000
     16      -8.9373      2.00000
     17      -8.9286      2.00000
     18      -8.8952      2.00000
     19      -8.8582      2.00000
     20      -8.8239      2.00000
     21      -8.8037      2.00000
     22      -8.7635      2.00000
     23      -8.7411      2.00000
     24      -8.7249      2.00000
     25      -8.6617      2.00000
     26      -8.6125      2.00000
     27      -8.5277      2.00000
     28      -8.4577      2.00000
     29      -8.4378      2.00000
     30      -8.4119      2.00000
     31      -8.3957      2.00000
     32      -8.3533      2.00000
     33      -8.2371      2.00000
     34      -8.2234      2.00000
     35      -8.1185      2.00000
     36      -8.0840      2.00000
     37      -5.2439      2.00000
     38      -5.0484      2.00000
     39      -4.8959      2.00000
     40      -4.8441      2.00000
     41      -4.5453      2.00000
     42      -4.2059      2.00000
     43      -3.7143      2.00000
     44      -3.5173      2.00000
     45      -3.3809      2.00000
     46      -3.0186      2.00000
     47      -2.9600      2.00000
     48      -2.8207      2.00000
     49      -2.5273      2.00000
     50      -2.3515      2.00000
     51      -2.2693      2.00000
     52      -2.2493      2.00000
     53      -1.9507      2.00020
     54      -1.6182      2.06827
     55       0.7916     -0.00000
     56       1.7342     -0.00000
     57       1.9639     -0.00000
     58       2.6237     -0.00000
     59       2.7870     -0.00000
     60       2.9416     -0.00000
     61       3.4703     -0.00000
     62       3.8736     -0.00000
     63       3.9910     -0.00000
     64       4.0846     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3241      2.00000
      2     -13.1895      2.00000
      3     -13.1614      2.00000
      4     -13.1150      2.00000
      5     -12.6621      2.00000
      6     -12.2420      2.00000
      7      -9.1518      2.00000
      8      -9.1319      2.00000
      9      -9.1006      2.00000
     10      -9.0630      2.00000
     11      -9.0324      2.00000
     12      -9.0051      2.00000
     13      -8.9901      2.00000
     14      -8.9751      2.00000
     15      -8.9461      2.00000
     16      -8.9323      2.00000
     17      -8.9035      2.00000
     18      -8.8685      2.00000
     19      -8.8346      2.00000
     20      -8.8129      2.00000
     21      -8.7665      2.00000
     22      -8.7391      2.00000
     23      -8.7321      2.00000
     24      -8.7128      2.00000
     25      -8.6087      2.00000
     26      -8.5997      2.00000
     27      -8.4681      2.00000
     28      -8.4547      2.00000
     29      -8.4142      2.00000
     30      -8.4001      2.00000
     31      -8.3387      2.00000
     32      -8.2986      2.00000
     33      -8.2122      2.00000
     34      -8.1934      2.00000
     35      -8.0937      2.00000
     36      -8.0758      2.00000
     37      -5.3652      2.00000
     38      -5.3037      2.00000
     39      -5.1309      2.00000
     40      -5.1163      2.00000
     41      -4.8492      2.00000
     42      -4.7014      2.00000
     43      -3.4766      2.00000
     44      -3.4114      2.00000
     45      -3.3897      2.00000
     46      -3.2636      2.00000
     47      -2.8584      2.00000
     48      -2.7286      2.00000
     49      -2.5871      2.00000
     50      -2.5741      2.00000
     51      -2.5126      2.00000
     52      -2.4697      2.00000
     53      -2.0350      2.00002
     54      -1.6480      2.05767
     55       0.8570     -0.00000
     56       1.8089     -0.00000
     57       2.1514     -0.00000
     58       2.2836     -0.00000
     59       2.7783     -0.00000
     60       2.7947     -0.00000
     61       3.5876     -0.00000
     62       3.7377     -0.00000
     63       4.0201     -0.00000
     64       4.0410     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4571      2.00000
      2     -13.3449      2.00000
      3     -13.2754      2.00000
      4     -13.2358      2.00000
      5     -12.7768      2.00000
      6     -12.3559      2.00000
      7      -9.3028      2.00000
      8      -9.2184      2.00000
      9      -9.1717      2.00000
     10      -9.1123      2.00000
     11      -9.0568      2.00000
     12      -9.0529      2.00000
     13      -9.0360      2.00000
     14      -9.0338      2.00000
     15      -9.0248      2.00000
     16      -9.0186      2.00000
     17      -9.0041      2.00000
     18      -8.9873      2.00000
     19      -8.8776      2.00000
     20      -8.8763      2.00000
     21      -8.8116      2.00000
     22      -8.7893      2.00000
     23      -8.7317      2.00000
     24      -8.7311      2.00000
     25      -8.7010      2.00000
     26      -8.6919      2.00000
     27      -8.6529      2.00000
     28      -8.5734      2.00000
     29      -8.4801      2.00000
     30      -8.4669      2.00000
     31      -8.4529      2.00000
     32      -8.4064      2.00000
     33      -8.3930      2.00000
     34      -8.3366      2.00000
     35      -8.2865      2.00000
     36      -8.2636      2.00000
     37      -4.9891      2.00000
     38      -4.7873      2.00000
     39      -4.1943      2.00000
     40      -4.0665      2.00000
     41      -3.8261      2.00000
     42      -3.7715      2.00000
     43      -2.7472      2.00000
     44      -2.7204      2.00000
     45      -2.7072      2.00000
     46      -2.6075      2.00000
     47      -2.5081      2.00000
     48      -2.4001      2.00000
     49      -2.3186      2.00000
     50      -2.2562      2.00000
     51      -1.7758      2.01096
     52      -1.7690      2.01232
     53      -1.5819      2.06857
     54      -1.5673      2.06183
     55       0.5846     -0.00000
     56       1.3416     -0.00000
     57       1.8822     -0.00000
     58       1.9726     -0.00000
     59       2.0818     -0.00000
     60       2.1675     -0.00000
     61       2.8851     -0.00000
     62       3.0142     -0.00000
     63       3.7107     -0.00000
     64       3.8483     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4207      2.00000
      2     -13.3030      2.00000
      3     -13.2473      2.00000
      4     -13.2075      2.00000
      5     -12.7469      2.00000
      6     -12.3256      2.00000
      7      -9.2754      2.00000
      8      -9.1805      2.00000
      9      -9.1488      2.00000
     10      -9.1025      2.00000
     11      -9.0563      2.00000
     12      -9.0509      2.00000
     13      -9.0322      2.00000
     14      -9.0210      2.00000
     15      -8.9934      2.00000
     16      -8.9879      2.00000
     17      -8.9559      2.00000
     18      -8.9457      2.00000
     19      -8.9024      2.00000
     20      -8.8676      2.00000
     21      -8.8198      2.00000
     22      -8.8023      2.00000
     23      -8.7352      2.00000
     24      -8.7195      2.00000
     25      -8.6883      2.00000
     26      -8.6820      2.00000
     27      -8.5926      2.00000
     28      -8.5505      2.00000
     29      -8.4542      2.00000
     30      -8.4454      2.00000
     31      -8.4331      2.00000
     32      -8.3916      2.00000
     33      -8.3837      2.00000
     34      -8.3497      2.00000
     35      -8.2333      2.00000
     36      -8.2104      2.00000
     37      -5.0025      2.00000
     38      -4.8064      2.00000
     39      -4.3576      2.00000
     40      -4.2143      2.00000
     41      -4.0231      2.00000
     42      -3.9528      2.00000
     43      -3.1933      2.00000
     44      -3.1036      2.00000
     45      -2.7261      2.00000
     46      -2.6786      2.00000
     47      -2.6021      2.00000
     48      -2.5898      2.00000
     49      -2.4678      2.00000
     50      -2.3585      2.00000
     51      -2.2030      2.00000
     52      -2.0529      2.00001
     53      -1.8057      2.00629
     54      -1.5734      2.06528
     55       0.7812     -0.00000
     56       1.7290     -0.00000
     57       2.2250     -0.00000
     58       2.3048     -0.00000
     59       2.5113     -0.00000
     60       2.5578     -0.00000
     61       3.1535     -0.00000
     62       3.3517     -0.00000
     63       3.9303     -0.00000
     64       3.9758     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3475      2.00000
      2     -13.2155      2.00000
      3     -13.1913      2.00000
      4     -13.1545      2.00000
      5     -12.6871      2.00000
      6     -12.2654      2.00000
      7      -9.2024      2.00000
      8      -9.1272      2.00000
      9      -9.1069      2.00000
     10      -9.0730      2.00000
     11      -9.0624      2.00000
     12      -9.0330      2.00000
     13      -8.9939      2.00000
     14      -8.9922      2.00000
     15      -8.9651      2.00000
     16      -8.9510      2.00000
     17      -8.9146      2.00000
     18      -8.8879      2.00000
     19      -8.8513      2.00000
     20      -8.8342      2.00000
     21      -8.8060      2.00000
     22      -8.7930      2.00000
     23      -8.7330      2.00000
     24      -8.7201      2.00000
     25      -8.6452      2.00000
     26      -8.6336      2.00000
     27      -8.4818      2.00000
     28      -8.4727      2.00000
     29      -8.4327      2.00000
     30      -8.4104      2.00000
     31      -8.3988      2.00000
     32      -8.3515      2.00000
     33      -8.3205      2.00000
     34      -8.3031      2.00000
     35      -8.1282      2.00000
     36      -8.1161      2.00000
     37      -5.2370      2.00000
     38      -5.0880      2.00000
     39      -4.9001      2.00000
     40      -4.8299      2.00000
     41      -4.6454      2.00000
     42      -4.5711      2.00000
     43      -3.4595      2.00000
     44      -3.2585      2.00000
     45      -2.8859      2.00000
     46      -2.8170      2.00000
     47      -2.6612      2.00000
     48      -2.6223      2.00000
     49      -2.5490      2.00000
     50      -2.5022      2.00000
     51      -2.4498      2.00000
     52      -2.3755      2.00000
     53      -1.9781      2.00009
     54      -1.6417      2.06035
     55       0.9420     -0.00000
     56       1.9445     -0.00000
     57       2.2194     -0.00000
     58       2.2958     -0.00000
     59       2.5665     -0.00000
     60       2.6034     -0.00000
     61       3.2476     -0.00000
     62       3.4000     -0.00000
     63       3.9350     -0.00000
     64       4.0307     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3107      2.00000
      2     -13.1668      2.00000
      3     -13.1635      2.00000
      4     -13.1330      2.00000
      5     -12.6573      2.00000
      6     -12.2354      2.00000
      7      -9.1513      2.00000
      8      -9.1382      2.00000
      9      -9.1103      2.00000
     10      -9.0533      2.00000
     11      -9.0308      2.00000
     12      -9.0078      2.00000
     13      -8.9959      2.00000
     14      -8.9866      2.00000
     15      -8.9574      2.00000
     16      -8.9514      2.00000
     17      -8.8840      2.00000
     18      -8.8661      2.00000
     19      -8.8227      2.00000
     20      -8.7989      2.00000
     21      -8.7799      2.00000
     22      -8.7556      2.00000
     23      -8.7291      2.00000
     24      -8.7129      2.00000
     25      -8.6200      2.00000
     26      -8.6036      2.00000
     27      -8.4695      2.00000
     28      -8.4326      2.00000
     29      -8.4102      2.00000
     30      -8.3871      2.00000
     31      -8.3353      2.00000
     32      -8.3136      2.00000
     33      -8.2578      2.00000
     34      -8.2180      2.00000
     35      -8.0962      2.00000
     36      -8.0899      2.00000
     37      -5.4181      2.00000
     38      -5.3354      2.00000
     39      -5.2562      2.00000
     40      -5.2197      2.00000
     41      -5.0879      2.00000
     42      -4.8937      2.00000
     43      -3.2393      2.00000
     44      -3.0365      2.00000
     45      -2.9345      2.00000
     46      -2.9273      2.00000
     47      -2.7408      2.00000
     48      -2.6645      2.00000
     49      -2.5593      2.00000
     50      -2.5438      2.00000
     51      -2.5263      2.00000
     52      -2.3965      2.00000
     53      -2.0940      2.00000
     54      -1.6814      2.04247
     55       0.9569     -0.00000
     56       1.8490     -0.00000
     57       2.1411     -0.00000
     58       2.1876     -0.00000
     59       2.4019     -0.00000
     60       2.4469     -0.00000
     61       3.2550     -0.00000
     62       3.3184     -0.00000
     63       3.9531     -0.00000
     64       4.0137     -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
-19.804   0.000  -0.000   0.019  -0.000 -19.785   0.000  -0.000
  0.000 -19.856   0.011   0.000  -0.016   0.000 -19.836   0.010
 -0.000   0.011 -19.880   0.000   0.004  -0.000   0.010 -19.859
  0.019   0.000   0.000 -19.862   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.802  -0.000  -0.016   0.004
-19.785   0.000  -0.000   0.018  -0.000 -19.747   0.000  -0.000
  0.000 -19.836   0.010   0.000  -0.016   0.000 -19.797   0.010
 -0.000   0.010 -19.859   0.000   0.004  -0.000   0.010 -19.820
  0.018   0.000   0.000 -19.842   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.783  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.027  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.674   0.000  -0.000   1.015   0.000  -1.526  -0.000   0.000  -0.972  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.909   0.095   0.000   0.326  -0.000  -0.793  -0.079  -0.000  -0.307  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.095   2.665   0.000   0.324   0.000  -0.079  -0.596  -0.000  -0.305   0.648  -0.107  -0.098   0.024  -0.000  -0.005
  1.015   0.000   0.000   3.864   0.000  -0.974  -0.000  -0.000  -1.731  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.326   0.324   0.000   4.714  -0.000  -0.306  -0.304  -0.000  -2.528  -0.144   0.097  -0.494  -0.209  -0.000   0.019
 -1.526  -0.000   0.000  -0.974  -0.000   1.380   0.000  -0.000   0.931   0.000   0.000  -0.000   0.000   0.000   0.338  -0.000
 -0.000  -0.793  -0.079  -0.000  -0.306   0.000   0.678   0.064   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.596  -0.000  -0.304  -0.000   0.064   0.527   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.972  -0.000  -0.000  -1.731  -0.000   0.931   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.307  -0.305  -0.000  -2.528   0.000   0.288   0.285   0.000   2.345   0.136  -0.091   0.526   0.200   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.144   0.000   0.446  -0.670   0.000   0.136   2.642  -0.668  -0.080   0.222   0.000   0.035
  0.000   0.102  -0.107   0.000   0.097  -0.000  -0.135   0.168  -0.000  -0.091  -0.668   0.212   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.098  -0.000  -0.494   0.000   0.145   0.125   0.000   0.526  -0.080   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.200   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.338   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.005   0.000   0.019  -0.000  -0.016  -0.028  -0.000  -0.089   0.035  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.071  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0192: real time      0.0192
    FORLOC:  cpu time      0.0006: real time      0.0006
    FORNL :  cpu time      0.0957: real time      0.0958
    STRESS:  cpu time      0.2609: real time      0.2627
    FORCOR:  cpu time      0.0073: real time      0.0073
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5802.69729  5720.58459-10426.01502    -0.10654   -29.22783    -0.00383
  Hartree  8549.41353  8504.59175 -6689.29197    -0.04916   -12.69753    -0.00052
  E(xc)    -506.38835  -506.59464  -508.19390    -0.00027    -0.09562    -0.00001
  Local  -15515.59162-15391.47712 15939.03199     0.15141    39.67825     0.00384
  n-local   -77.71881   -78.50563   -82.14957    -0.00132    -0.02475    -0.00006
  augment    90.22097    89.91796    87.87480     0.00099    -0.11986     0.00009
  Kinetic  1380.09655  1383.33056  1399.55243     0.00349     2.38475    -0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61784    -1.49992    -2.53864    -0.00140    -0.10260    -0.00056
  in kB      -2.00601    -4.87000    -8.24255    -0.00455    -0.33314    -0.00183
  external pressure =       -5.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.743E-02 -.399E+02 0.114E+04   -.728E-02 0.352E+02 -.113E+04   -.119E-02 0.378E+01 -.457E+01   -.224E-06 0.274E-04 0.193E-02
   -.162E-01 0.495E+01 0.167E+03   0.162E-01 -.530E+01 -.166E+03   -.285E-03 0.323E+00 -.931E+00   0.392E-06 -.143E-03 -.288E-03
   -.226E-01 0.515E+02 -.830E+03   0.222E-01 -.506E+02 0.832E+03   0.469E-03 -.941E+00 -.167E+01   0.106E-05 -.378E-03 -.740E-03
   -.466E-02 0.739E+01 0.828E+03   0.452E-02 -.544E+01 -.830E+03   -.580E-03 -.144E+01 0.147E+01   0.349E-06 0.479E-04 0.682E-03
   -.148E-01 -.144E+02 -.157E+03   0.149E-01 0.144E+02 0.156E+03   -.352E-03 0.107E+00 0.117E+01   0.476E-07 0.260E-03 -.134E-03
   -.736E-02 -.744E+02 -.110E+04   0.751E-02 0.715E+02 0.109E+04   -.570E-03 0.292E+01 0.190E+01   -.119E-05 0.405E-03 -.719E-03
   0.591E-02 0.326E+02 0.601E+03   -.621E-02 -.352E+02 -.605E+03   0.148E-03 0.289E+01 0.380E+01   -.353E-06 0.936E-05 0.111E-02
   0.161E-01 -.289E+01 0.837E+02   -.171E-01 0.272E+01 -.846E+02   0.402E-03 0.118E+00 0.875E+00   0.216E-06 0.155E-04 -.334E-03
   0.538E-02 -.405E+02 -.431E+03   -.600E-02 0.418E+02 0.431E+03   0.166E-03 -.118E+01 0.371E+00   0.700E-06 -.334E-03 -.293E-03
   -.628E-02 -.619E+01 0.405E+03   0.647E-02 0.627E+01 -.404E+03   0.138E-03 0.760E-01 -.151E+01   0.111E-06 0.355E-04 0.246E-03
   0.868E-02 0.765E+01 -.743E+02   -.936E-02 -.789E+01 0.750E+02   -.713E-04 0.258E+00 -.428E+00   -.982E-06 -.889E-04 -.302E-03
   0.245E-01 0.647E+02 -.631E+03   -.258E-01 -.675E+02 0.636E+03   0.335E-03 0.250E+01 -.462E+01   -.899E-06 0.514E-03 -.103E-02
 -----------------------------------------------------------------------------------------------
   -.386E-02 -.940E+01 0.414E+01   -.289E-13 0.284E-13 0.114E-12   -.140E-02 0.940E+01 -.415E+01   -.768E-06 0.371E-03 0.124E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000610     -0.873710      0.920303
      2.22725      5.10103      4.14282         0.000154     -0.030121     -0.084979
      0.12393      5.25325      7.81845         0.000513      0.028059     -0.039473
      2.22726      1.70963      1.66682        -0.000284      0.503492     -0.189637
      0.12394      1.69341      5.28277         0.000211      0.103433      0.347694
      2.22727      1.52956      8.69380         0.000019      0.018064     -0.321334
      0.12405      2.55350      0.45258         0.000293      0.288810     -0.187607
      2.22733      2.55374      4.16686        -0.000251     -0.052687     -0.094068
      0.12411      2.62493      7.88076        -0.000016      0.108344     -0.328235
      2.22726      5.97495      1.66682         0.000766      0.164227     -0.499686
      0.12413      5.97603      5.25452        -0.000309      0.019562      0.292771
      2.22737      5.97786      9.03089        -0.000485     -0.277474      0.184250
 -----------------------------------------------------------------------------------
    total drift:                               -0.005258      0.000948     -0.004468


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.19430723 eV

  energy  without entropy=      -35.21769511  energy(sigma->0) =      -35.20210319
 
 d Force = 0.8355973E-01[ 0.504E-01, 0.117E+00]  d Energy = 0.8321906E-01 0.341E-03
 d Force =-0.5147125E+02[-0.509E+02,-0.521E+02]  d Ewald  =-0.5147967E+02 0.842E-02


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


    POTLOK:  cpu time      0.0090: real time      0.0090


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


 stress matrix after NEB project (eV)
     -0.61784     -0.00140     -0.00056
     -0.00140     -1.49992     -0.10260
     -0.00056     -0.10260     -2.53864
  FORCES: max atom, RMS     0.362753    0.218667
  FORCE total and by dimension    0.757486    0.347694
  Stress total and by dimension    3.016164    2.538641
 Conjugate gradient step on ions:
 trial-energy change:   -0.083219  1 .order   -0.083560   -0.116767   -0.050353
  (g-gl).g = 0.100E+00      g.g   = 0.854E-01  gl.gl    = 0.142E+00
 g(Force)  = 0.854E-01   g(Stress)= 0.000E+00 ortho     =-0.151E-01
 gamma     =   0.70572
 trial     =   1.56219
 opt step  =   2.81617  (harmonic =   2.74660) maximal distance =0.05986947
 next E    =   -35.214340   (d E  =  -0.10325)


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


    WAVPRE:  cpu time      0.0019: real time      0.0128
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0435: real time      0.0435
     LOOP+:  cpu time      7.5514: real time      7.7048


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5118: real time      0.5118
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5400: real time      0.5404

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4047723E-01  (-0.7321870E+01)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7841278 magnetization 

 Broyden mixing:
  rms(total) = 0.16584E+00    rms(broyden)= 0.16583E+00
  rms(prec ) = 0.16784E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10405.63928221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.63447215
  PAW double counting   =     10831.73607707   -10604.54088563
  entropy T*S    EENTRO =         0.02347015
  eigenvalues    EBANDS =      -796.66958372
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.15382420 eV

  energy without entropy =      -35.17729435  energy(sigma->0) =      -35.16164758


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




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


    POTLOK:  cpu time      0.0181: real time      0.0185
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5627: real time      0.5630
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0186: real time      0.0186
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6022: real time      0.6028

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.6252916E-01  (-0.6979407E-01)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7597941 magnetization 

 Broyden mixing:
  rms(total) = 0.69669E-01    rms(broyden)= 0.69663E-01
  rms(prec ) = 0.71875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10405.20228915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62937642
  PAW double counting   =     10850.25332563   -10623.16090988
  entropy T*S    EENTRO =         0.02316915
  eigenvalues    EBANDS =      -797.06093352
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21635336 eV

  energy without entropy =      -35.23952251  energy(sigma->0) =      -35.22407641


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




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


    POTLOK:  cpu time      0.0085: real time      0.0190
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5785: real time      0.5785
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0186: real time      0.0186
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6083: real time      0.6188

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.1830718E-02  (-0.8913116E-03)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7635236 magnetization 

 Broyden mixing:
  rms(total) = 0.53909E-01    rms(broyden)= 0.53908E-01
  rms(prec ) = 0.54985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1371
  1.1371  1.1371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10404.65450406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62873215
  PAW double counting   =     10843.16759274   -10616.02407979
  entropy T*S    EENTRO =         0.02327809
  eigenvalues    EBANDS =      -797.65744977
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21452264 eV

  energy without entropy =      -35.23780073  energy(sigma->0) =      -35.22228200


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0187: real time      0.0191
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5641: real time      0.5643
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6039: real time      0.6046

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.1031259E-02  (-0.3411565E-03)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7638797 magnetization 

 Broyden mixing:
  rms(total) = 0.26479E-01    rms(broyden)= 0.26479E-01
  rms(prec ) = 0.26730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3556
  1.9741  1.2345  0.8583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10404.23599326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62982356
  PAW double counting   =     10832.19171812   -10605.02199201
  entropy T*S    EENTRO =         0.02336652
  eigenvalues    EBANDS =      -798.10232230
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21349138 eV

  energy without entropy =      -35.23685790  energy(sigma->0) =      -35.22128022


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




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


    POTLOK:  cpu time      0.0081: real time      0.0201
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5815: real time      0.5835
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6110: real time      0.6249

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.5613561E-05  (-0.8035035E-04)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7643910 magnetization 

 Broyden mixing:
  rms(total) = 0.57379E-02    rms(broyden)= 0.57379E-02
  rms(prec ) = 0.59980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2349
  2.2086  0.9568  0.9568  0.8174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.94931411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62629458
  PAW double counting   =     10826.00309307   -10598.81200480
  entropy T*S    EENTRO =         0.02335555
  eigenvalues    EBANDS =      -798.40681805
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21348577 eV

  energy without entropy =      -35.23684132  energy(sigma->0) =      -35.22127095


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5123: real time      0.5125
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5413: real time      0.5533

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2900823E-04  (-0.2784056E-05)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7646959 magnetization 

 Broyden mixing:
  rms(total) = 0.44352E-02    rms(broyden)= 0.44352E-02
  rms(prec ) = 0.46346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3853
  2.2071  1.3794  1.3794  0.9517  1.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.83791187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62514949
  PAW double counting   =     10824.58147824   -10597.38263758
  entropy T*S    EENTRO =         0.02336337
  eigenvalues    EBANDS =      -798.52486441
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21351477 eV

  energy without entropy =      -35.23687814  energy(sigma->0) =      -35.22130256


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0198
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4752: real time      0.4752
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5041: real time      0.5158

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.6708499E-04  (-0.2708265E-05)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7647927 magnetization 

 Broyden mixing:
  rms(total) = 0.17491E-02    rms(broyden)= 0.17491E-02
  rms(prec ) = 0.19134E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4369
  2.6302  1.6047  1.4774  1.0394  1.0394  0.8304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.70945123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62384132
  PAW double counting   =     10824.04467692   -10596.84127482
  entropy T*S    EENTRO =         0.02336762
  eigenvalues    EBANDS =      -798.65664966
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21358186 eV

  energy without entropy =      -35.23694948  energy(sigma->0) =      -35.22137107


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4855: real time      0.4857
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5151: real time      0.5266

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5478296E-04  (-0.1355148E-05)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7647756 magnetization 

 Broyden mixing:
  rms(total) = 0.56712E-03    rms(broyden)= 0.56712E-03
  rms(prec ) = 0.76094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3649
  2.5596  1.4066  1.4066  1.1889  1.1889  0.8662  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.61329064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62308100
  PAW double counting   =     10823.81897486   -10596.61397985
  entropy T*S    EENTRO =         0.02337282
  eigenvalues    EBANDS =      -798.75370284
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21363664 eV

  energy without entropy =      -35.23700946  energy(sigma->0) =      -35.22142758


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0202
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4539: real time      0.4541
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4833: real time      0.4954

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2703512E-04  (-0.1988154E-06)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7647657 magnetization 

 Broyden mixing:
  rms(total) = 0.30477E-03    rms(broyden)= 0.30477E-03
  rms(prec ) = 0.51861E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5098
  2.6610  2.0378  2.0378  1.3114  1.3114  0.9383  0.9383  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.57844201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62279031
  PAW double counting   =     10823.95294918   -10596.74824783
  entropy T*S    EENTRO =         0.02337565
  eigenvalues    EBANDS =      -798.78799697
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21366368 eV

  energy without entropy =      -35.23703933  energy(sigma->0) =      -35.22145556


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0192: real time      0.0196
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4712: real time      0.4712
       DOS:  cpu time      0.0010: real time      0.0012
    CHARGE:  cpu time      0.0189: real time      0.0189
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.5123: real time      0.5129

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.6178132E-04  (-0.1313873E-05)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7647530 magnetization 

 Broyden mixing:
  rms(total) = 0.34308E-03    rms(broyden)= 0.34307E-03
  rms(prec ) = 0.39495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5032
  3.0786  2.4736  1.5779  1.5779  1.0361  1.0361  1.0494  0.9180  0.7810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.47477504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62198941
  PAW double counting   =     10824.17041158   -10596.96586209
  entropy T*S    EENTRO =         0.02338241
  eigenvalues    EBANDS =      -798.89077972
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21372546 eV

  energy without entropy =      -35.23710787  energy(sigma->0) =      -35.22151959


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0179
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4549: real time      0.4549
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4842: real time      0.4942

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1559482E-04  (-0.1987991E-06)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7647594 magnetization 

 Broyden mixing:
  rms(total) = 0.21607E-03    rms(broyden)= 0.21607E-03
  rms(prec ) = 0.25029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5158
  3.4616  2.6104  1.5481  1.5481  1.2756  1.2756  0.9338  0.9338  0.8007  0.7704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.44160554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62173009
  PAW double counting   =     10824.21303775   -10597.00856890
  entropy T*S    EENTRO =         0.02338469
  eigenvalues    EBANDS =      -798.92362714
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21374105 eV

  energy without entropy =      -35.23712575  energy(sigma->0) =      -35.22153595


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4710: real time      0.4714
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4817: real time      0.4938

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6447399E-05  (-0.9528268E-07)
 number of electron     107.9999847 magnetization 
 augmentation part       29.7647594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1137.69229490
  -Hartree energ DENC   =    -10403.41740211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62153050
  PAW double counting   =     10824.20574492   -10597.00140964
  entropy T*S    EENTRO =         0.02338484
  eigenvalues    EBANDS =      -798.94750400
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21374750 eV

  energy without entropy =      -35.23713234  energy(sigma->0) =      -35.22154245


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4665       2 -42.1370       3 -41.7925       4 -41.7531       5 -42.1184
       6 -42.2444       7 -91.1924       8 -91.9151       9 -91.9586      10 -92.1540
      11 -91.9287      12 -91.4002
 
 
 
 E-fermi :  -1.3775     XC(G=0):  -6.2859     alpha+bet : -4.2771

 Fermi energy:        -1.3775031392

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5647      2.00000
      2     -13.4141      2.00000
      3     -13.3027      2.00000
      4     -13.1882      2.00000
      5     -12.7335      2.00000
      6     -12.3748      2.00000
      7      -9.3185      2.00000
      8      -9.2284      2.00000
      9      -9.2058      2.00000
     10      -9.1438      2.00000
     11      -9.1263      2.00000
     12      -9.1118      2.00000
     13      -9.0683      2.00000
     14      -9.0522      2.00000
     15      -9.0477      2.00000
     16      -9.0067      2.00000
     17      -8.9804      2.00000
     18      -8.9158      2.00000
     19      -8.8930      2.00000
     20      -8.8821      2.00000
     21      -8.8599      2.00000
     22      -8.7923      2.00000
     23      -8.7703      2.00000
     24      -8.7420      2.00000
     25      -8.6888      2.00000
     26      -8.6679      2.00000
     27      -8.6573      2.00000
     28      -8.5890      2.00000
     29      -8.4723      2.00000
     30      -8.4314      2.00000
     31      -8.3923      2.00000
     32      -8.3816      2.00000
     33      -8.3543      2.00000
     34      -8.2487      2.00000
     35      -8.1843      2.00000
     36      -8.1547      2.00000
     37      -5.5170      2.00000
     38      -5.0815      2.00000
     39      -5.0142      2.00000
     40      -4.1868      2.00000
     41      -4.0259      2.00000
     42      -3.4817      2.00000
     43      -3.1136      2.00000
     44      -2.9529      2.00000
     45      -2.7454      2.00000
     46      -2.4695      2.00000
     47      -2.2541      2.00000
     48      -2.0175      2.00006
     49      -2.0004      2.00010
     50      -1.8910      2.00170
     51      -1.6849      2.05196
     52      -1.5742      2.04667
     53      -1.5122      1.90050
     54      -1.3737      0.96803
     55      -0.3278     -0.00000
     56       0.5044     -0.00000
     57       1.4043     -0.00000
     58       1.7212     -0.00000
     59       2.2997     -0.00000
     60       2.3435     -0.00000
     61       2.8756     -0.00000
     62       3.1899     -0.00000
     63       3.6212     -0.00000
     64       4.1775      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5118      2.00000
      2     -13.3741      2.00000
      3     -13.2648      2.00000
      4     -13.1728      2.00000
      5     -12.7118      2.00000
      6     -12.3488      2.00000
      7      -9.2904      2.00000
      8      -9.1907      2.00000
      9      -9.1803      2.00000
     10      -9.1209      2.00000
     11      -9.0975      2.00000
     12      -9.0874      2.00000
     13      -9.0689      2.00000
     14      -9.0590      2.00000
     15      -9.0135      2.00000
     16      -8.9912      2.00000
     17      -8.9693      2.00000
     18      -8.9035      2.00000
     19      -8.8922      2.00000
     20      -8.8659      2.00000
     21      -8.8368      2.00000
     22      -8.7979      2.00000
     23      -8.7728      2.00000
     24      -8.7356      2.00000
     25      -8.7015      2.00000
     26      -8.6592      2.00000
     27      -8.6324      2.00000
     28      -8.5696      2.00000
     29      -8.4609      2.00000
     30      -8.4207      2.00000
     31      -8.4123      2.00000
     32      -8.3777      2.00000
     33      -8.3274      2.00000
     34      -8.2110      2.00000
     35      -8.1449      2.00000
     36      -8.1096      2.00000
     37      -5.4104      2.00000
     38      -5.0005      2.00000
     39      -4.9552      2.00000
     40      -4.2185      2.00000
     41      -4.0236      2.00000
     42      -3.6450      2.00000
     43      -3.5154      2.00000
     44      -3.2856      2.00000
     45      -3.1257      2.00000
     46      -3.0733      2.00000
     47      -2.6112      2.00000
     48      -2.3885      2.00000
     49      -2.3010      2.00000
     50      -2.0108      2.00007
     51      -1.8870      2.00187
     52      -1.8575      2.00358
     53      -1.8001      2.01092
     54      -1.5336      1.96974
     55       0.2218     -0.00000
     56       0.9765     -0.00000
     57       1.8276     -0.00000
     58       2.2748     -0.00000
     59       2.7398     -0.00000
     60       2.9799     -0.00000
     61       3.2218     -0.00000
     62       3.4339     -0.00000
     63       3.7488     -0.00000
     64       4.1651      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4025      2.00000
      2     -13.2866      2.00000
      3     -13.1925      2.00000
      4     -13.1473      2.00000
      5     -12.6690      2.00000
      6     -12.2963      2.00000
      7      -9.2150      2.00000
      8      -9.1354      2.00000
      9      -9.1147      2.00000
     10      -9.1020      2.00000
     11      -9.0806      2.00000
     12      -9.0471      2.00000
     13      -9.0211      2.00000
     14      -8.9982      2.00000
     15      -8.9763      2.00000
     16      -8.9594      2.00000
     17      -8.9193      2.00000
     18      -8.8990      2.00000
     19      -8.8749      2.00000
     20      -8.8294      2.00000
     21      -8.8154      2.00000
     22      -8.7914      2.00000
     23      -8.7611      2.00000
     24      -8.7302      2.00000
     25      -8.6900      2.00000
     26      -8.6156      2.00000
     27      -8.5633      2.00000
     28      -8.4800      2.00000
     29      -8.4609      2.00000
     30      -8.4222      2.00000
     31      -8.4159      2.00000
     32      -8.3725      2.00000
     33      -8.2353      2.00000
     34      -8.1495      2.00000
     35      -8.1035      2.00000
     36      -8.0574      2.00000
     37      -5.2648      2.00000
     38      -5.0315      2.00000
     39      -4.9299      2.00000
     40      -4.6678      2.00000
     41      -4.4134      2.00000
     42      -4.0928      2.00000
     43      -3.9460      2.00000
     44      -3.7806      2.00000
     45      -3.6320      2.00000
     46      -3.3551      2.00000
     47      -3.1433      2.00000
     48      -2.7759      2.00000
     49      -2.6286      2.00000
     50      -2.4631      2.00000
     51      -2.3446      2.00000
     52      -2.1261      2.00000
     53      -1.9822      2.00016
     54      -1.6285      2.07065
     55       0.7027     -0.00000
     56       1.7346     -0.00000
     57       2.1132     -0.00000
     58       2.6757     -0.00000
     59       2.8927     -0.00000
     60       3.0088     -0.00000
     61       3.2254     -0.00000
     62       3.6639     -0.00000
     63       4.0084     -0.00000
     64       4.3306      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3474      2.00000
      2     -13.2225      2.00000
      3     -13.1833      2.00000
      4     -13.1274      2.00000
      5     -12.6480      2.00000
      6     -12.2699      2.00000
      7      -9.1677      2.00000
      8      -9.1404      2.00000
      9      -9.1060      2.00000
     10      -9.0862      2.00000
     11      -9.0470      2.00000
     12      -9.0176      2.00000
     13      -9.0024      2.00000
     14      -8.9825      2.00000
     15      -8.9638      2.00000
     16      -8.9190      2.00000
     17      -8.9049      2.00000
     18      -8.8816      2.00000
     19      -8.8692      2.00000
     20      -8.8235      2.00000
     21      -8.7832      2.00000
     22      -8.7569      2.00000
     23      -8.7494      2.00000
     24      -8.7339      2.00000
     25      -8.6138      2.00000
     26      -8.6094      2.00000
     27      -8.4930      2.00000
     28      -8.4840      2.00000
     29      -8.4325      2.00000
     30      -8.4273      2.00000
     31      -8.3566      2.00000
     32      -8.3155      2.00000
     33      -8.1989      2.00000
     34      -8.1909      2.00000
     35      -8.1072      2.00000
     36      -8.0713      2.00000
     37      -5.2665      2.00000
     38      -5.1890      2.00000
     39      -5.0823      2.00000
     40      -4.9995      2.00000
     41      -4.6058      2.00000
     42      -4.4862      2.00000
     43      -3.8768      2.00000
     44      -3.8596      2.00000
     45      -3.6143      2.00000
     46      -3.4720      2.00000
     47      -3.0339      2.00000
     48      -2.9874      2.00000
     49      -2.8297      2.00000
     50      -2.7763      2.00000
     51      -2.4225      2.00000
     52      -2.3454      2.00000
     53      -2.0861      2.00001
     54      -1.6704      2.05842
     55       0.8320     -0.00000
     56       2.0536     -0.00000
     57       2.3643     -0.00000
     58       2.5026     -0.00000
     59       2.7676     -0.00000
     60       2.8766     -0.00000
     61       3.2055     -0.00000
     62       3.6597     -0.00000
     63       4.0902      0.00000
     64       4.4985      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5223      2.00000
      2     -13.3971      2.00000
      3     -13.2881      2.00000
      4     -13.2245      2.00000
      5     -12.7491      2.00000
      6     -12.3761      2.00000
      7      -9.3179      2.00000
      8      -9.2303      2.00000
      9      -9.1985      2.00000
     10      -9.1286      2.00000
     11      -9.1082      2.00000
     12      -9.1062      2.00000
     13      -9.0662      2.00000
     14      -9.0487      2.00000
     15      -9.0462      2.00000
     16      -9.0224      2.00000
     17      -8.9878      2.00000
     18      -8.9448      2.00000
     19      -8.8928      2.00000
     20      -8.8836      2.00000
     21      -8.8604      2.00000
     22      -8.7706      2.00000
     23      -8.7621      2.00000
     24      -8.7397      2.00000
     25      -8.7000      2.00000
     26      -8.6920      2.00000
     27      -8.6737      2.00000
     28      -8.5921      2.00000
     29      -8.4722      2.00000
     30      -8.4378      2.00000
     31      -8.4113      2.00000
     32      -8.3995      2.00000
     33      -8.3631      2.00000
     34      -8.3563      2.00000
     35      -8.2964      2.00000
     36      -8.2075      2.00000
     37      -5.1806      2.00000
     38      -4.9062      2.00000
     39      -4.8122      2.00000
     40      -4.3266      2.00000
     41      -3.7075      2.00000
     42      -3.3675      2.00000
     43      -3.1206      2.00000
     44      -2.9805      2.00000
     45      -2.6531      2.00000
     46      -2.6225      2.00000
     47      -2.3921      2.00000
     48      -2.2386      2.00000
     49      -2.1493      2.00000
     50      -1.9542      2.00035
     51      -1.8129      2.00867
     52      -1.6408      2.06863
     53      -1.5785      2.05123
     54      -1.4784      1.74511
     55       0.2219     -0.00000
     56       0.8856     -0.00000
     57       1.4847     -0.00000
     58       1.7476     -0.00000
     59       2.2006     -0.00000
     60       2.3660     -0.00000
     61       2.8569     -0.00000
     62       3.0517     -0.00000
     63       3.8338     -0.00000
     64       4.1197      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4753      2.00000
      2     -13.3579      2.00000
      3     -13.2534      2.00000
      4     -13.2042      2.00000
      5     -12.7226      2.00000
      6     -12.3479      2.00000
      7      -9.2901      2.00000
      8      -9.1924      2.00000
      9      -9.1754      2.00000
     10      -9.1180      2.00000
     11      -9.0874      2.00000
     12      -9.0737      2.00000
     13      -9.0667      2.00000
     14      -9.0502      2.00000
     15      -9.0137      2.00000
     16      -8.9997      2.00000
     17      -8.9699      2.00000
     18      -8.9123      2.00000
     19      -8.9067      2.00000
     20      -8.8721      2.00000
     21      -8.8503      2.00000
     22      -8.7771      2.00000
     23      -8.7637      2.00000
     24      -8.7421      2.00000
     25      -8.7258      2.00000
     26      -8.6708      2.00000
     27      -8.6219      2.00000
     28      -8.5685      2.00000
     29      -8.4616      2.00000
     30      -8.4345      2.00000
     31      -8.4163      2.00000
     32      -8.3864      2.00000
     33      -8.3535      2.00000
     34      -8.3082      2.00000
     35      -8.2483      2.00000
     36      -8.1570      2.00000
     37      -5.1498      2.00000
     38      -4.8550      2.00000
     39      -4.8196      2.00000
     40      -4.4002      2.00000
     41      -3.9199      2.00000
     42      -3.4335      2.00000
     43      -3.3704      2.00000
     44      -3.2586      2.00000
     45      -3.1527      2.00000
     46      -2.9572      2.00000
     47      -2.8264      2.00000
     48      -2.5313      2.00000
     49      -2.2827      2.00000
     50      -2.0520      2.00002
     51      -1.9875      2.00014
     52      -1.8801      2.00219
     53      -1.8442      2.00472
     54      -1.5834      2.05583
     55       0.5130     -0.00000
     56       1.2818     -0.00000
     57       1.8877     -0.00000
     58       2.2938     -0.00000
     59       2.5673     -0.00000
     60       2.8593     -0.00000
     61       3.2017     -0.00000
     62       3.4536     -0.00000
     63       3.9523     -0.00000
     64       4.1558      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4753      2.00000
      2     -13.3578      2.00000
      3     -13.2534      2.00000
      4     -13.2042      2.00000
      5     -12.7226      2.00000
      6     -12.3479      2.00000
      7      -9.2901      2.00000
      8      -9.1924      2.00000
      9      -9.1754      2.00000
     10      -9.1180      2.00000
     11      -9.0873      2.00000
     12      -9.0737      2.00000
     13      -9.0668      2.00000
     14      -9.0503      2.00000
     15      -9.0137      2.00000
     16      -8.9997      2.00000
     17      -8.9699      2.00000
     18      -8.9122      2.00000
     19      -8.9067      2.00000
     20      -8.8722      2.00000
     21      -8.8503      2.00000
     22      -8.7771      2.00000
     23      -8.7637      2.00000
     24      -8.7421      2.00000
     25      -8.7258      2.00000
     26      -8.6708      2.00000
     27      -8.6219      2.00000
     28      -8.5685      2.00000
     29      -8.4616      2.00000
     30      -8.4345      2.00000
     31      -8.4163      2.00000
     32      -8.3864      2.00000
     33      -8.3535      2.00000
     34      -8.3082      2.00000
     35      -8.2483      2.00000
     36      -8.1570      2.00000
     37      -5.1497      2.00000
     38      -4.8549      2.00000
     39      -4.8196      2.00000
     40      -4.4002      2.00000
     41      -3.9199      2.00000
     42      -3.4334      2.00000
     43      -3.3704      2.00000
     44      -3.2588      2.00000
     45      -3.1527      2.00000
     46      -2.9572      2.00000
     47      -2.8266      2.00000
     48      -2.5313      2.00000
     49      -2.2827      2.00000
     50      -2.0520      2.00002
     51      -1.9873      2.00014
     52      -1.8800      2.00219
     53      -1.8442      2.00472
     54      -1.5834      2.05584
     55       0.5130     -0.00000
     56       1.2818     -0.00000
     57       1.8877     -0.00000
     58       2.2938     -0.00000
     59       2.5672     -0.00000
     60       2.8594     -0.00000
     61       3.2016     -0.00000
     62       3.4536     -0.00000
     63       3.9522     -0.00000
     64       4.1558      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3808      2.00000
      2     -13.2707      2.00000
      3     -13.1900      2.00000
      4     -13.1655      2.00000
      5     -12.6697      2.00000
      6     -12.2916      2.00000
      7      -9.2158      2.00000
      8      -9.1374      2.00000
      9      -9.1196      2.00000
     10      -9.0978      2.00000
     11      -9.0783      2.00000
     12      -9.0480      2.00000
     13      -9.0257      2.00000
     14      -8.9907      2.00000
     15      -8.9819      2.00000
     16      -8.9529      2.00000
     17      -8.9275      2.00000
     18      -8.9007      2.00000
     19      -8.8731      2.00000
     20      -8.8374      2.00000
     21      -8.8209      2.00000
     22      -8.7827      2.00000
     23      -8.7616      2.00000
     24      -8.7461      2.00000
     25      -8.6822      2.00000
     26      -8.6280      2.00000
     27      -8.5472      2.00000
     28      -8.4749      2.00000
     29      -8.4538      2.00000
     30      -8.4290      2.00000
     31      -8.4152      2.00000
     32      -8.3746      2.00000
     33      -8.2539      2.00000
     34      -8.2442      2.00000
     35      -8.1359      2.00000
     36      -8.0990      2.00000
     37      -5.2600      2.00000
     38      -5.0769      2.00000
     39      -4.9145      2.00000
     40      -4.8470      2.00000
     41      -4.5739      2.00000
     42      -4.2328      2.00000
     43      -3.7216      2.00000
     44      -3.5351      2.00000
     45      -3.3916      2.00000
     46      -3.0276      2.00000
     47      -2.9774      2.00000
     48      -2.8424      2.00000
     49      -2.5354      2.00000
     50      -2.3528      2.00000
     51      -2.2888      2.00000
     52      -2.2589      2.00000
     53      -2.0100      2.00007
     54      -1.6406      2.06869
     55       0.7801     -0.00000
     56       1.7785     -0.00000
     57       1.9868     -0.00000
     58       2.6049     -0.00000
     59       2.7657     -0.00000
     60       2.9012     -0.00000
     61       3.3173     -0.00000
     62       3.8409     -0.00000
     63       3.9713     -0.00000
     64       4.0963      0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3808      2.00000
      2     -13.2707      2.00000
      3     -13.1900      2.00000
      4     -13.1655      2.00000
      5     -12.6697      2.00000
      6     -12.2916      2.00000
      7      -9.2158      2.00000
      8      -9.1374      2.00000
      9      -9.1196      2.00000
     10      -9.0978      2.00000
     11      -9.0783      2.00000
     12      -9.0480      2.00000
     13      -9.0256      2.00000
     14      -8.9907      2.00000
     15      -8.9819      2.00000
     16      -8.9530      2.00000
     17      -8.9275      2.00000
     18      -8.9007      2.00000
     19      -8.8731      2.00000
     20      -8.8374      2.00000
     21      -8.8209      2.00000
     22      -8.7826      2.00000
     23      -8.7616      2.00000
     24      -8.7461      2.00000
     25      -8.6822      2.00000
     26      -8.6280      2.00000
     27      -8.5472      2.00000
     28      -8.4749      2.00000
     29      -8.4538      2.00000
     30      -8.4290      2.00000
     31      -8.4152      2.00000
     32      -8.3746      2.00000
     33      -8.2539      2.00000
     34      -8.2442      2.00000
     35      -8.1359      2.00000
     36      -8.0989      2.00000
     37      -5.2598      2.00000
     38      -5.0768      2.00000
     39      -4.9144      2.00000
     40      -4.8470      2.00000
     41      -4.5740      2.00000
     42      -4.2329      2.00000
     43      -3.7217      2.00000
     44      -3.5351      2.00000
     45      -3.3916      2.00000
     46      -3.0276      2.00000
     47      -2.9773      2.00000
     48      -2.8424      2.00000
     49      -2.5355      2.00000
     50      -2.3527      2.00000
     51      -2.2888      2.00000
     52      -2.2589      2.00000
     53      -2.0100      2.00007
     54      -1.6406      2.06869
     55       0.7801     -0.00000
     56       1.7786     -0.00000
     57       1.9869     -0.00000
     58       2.6049     -0.00000
     59       2.7657     -0.00000
     60       2.9012     -0.00000
     61       3.3173     -0.00000
     62       3.8409     -0.00000
     63       3.9713     -0.00000
     64       4.0963      0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3343      2.00000
      2     -13.2049      2.00000
      3     -13.1883      2.00000
      4     -13.1372      2.00000
      5     -12.6432      2.00000
      6     -12.2634      2.00000
      7      -9.1665      2.00000
      8      -9.1468      2.00000
      9      -9.1157      2.00000
     10      -9.0767      2.00000
     11      -9.0464      2.00000
     12      -9.0204      2.00000
     13      -9.0090      2.00000
     14      -8.9963      2.00000
     15      -8.9645      2.00000
     16      -8.9216      2.00000
     17      -8.9202      2.00000
     18      -8.8783      2.00000
     19      -8.8530      2.00000
     20      -8.8257      2.00000
     21      -8.7855      2.00000
     22      -8.7587      2.00000
     23      -8.7503      2.00000
     24      -8.7338      2.00000
     25      -8.6213      2.00000
     26      -8.6190      2.00000
     27      -8.4822      2.00000
     28      -8.4715      2.00000
     29      -8.4349      2.00000
     30      -8.4216      2.00000
     31      -8.3555      2.00000
     32      -8.3200      2.00000
     33      -8.2271      2.00000
     34      -8.2170      2.00000
     35      -8.1147      2.00000
     36      -8.0867      2.00000
     37      -5.3805      2.00000
     38      -5.3275      2.00000
     39      -5.1594      2.00000
     40      -5.1303      2.00000
     41      -4.8998      2.00000
     42      -4.7179      2.00000
     43      -3.4876      2.00000
     44      -3.4323      2.00000
     45      -3.4083      2.00000
     46      -3.2542      2.00000
     47      -2.8210      2.00000
     48      -2.7466      2.00000
     49      -2.6090      2.00000
     50      -2.5966      2.00000
     51      -2.5365      2.00000
     52      -2.4775      2.00000
     53      -2.1057      2.00000
     54      -1.6682      2.05931
     55       0.8446     -0.00000
     56       1.8785     -0.00000
     57       2.1142     -0.00000
     58       2.2992     -0.00000
     59       2.7142     -0.00000
     60       2.7733     -0.00000
     61       3.4425     -0.00000
     62       3.7238     -0.00000
     63       4.0032     -0.00000
     64       4.0105     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4657      2.00000
      2     -13.3755      2.00000
      3     -13.2836      2.00000
      4     -13.2682      2.00000
      5     -12.7662      2.00000
      6     -12.3774      2.00000
      7      -9.3173      2.00000
      8      -9.2318      2.00000
      9      -9.1907      2.00000
     10      -9.1276      2.00000
     11      -9.0732      2.00000
     12      -9.0700      2.00000
     13      -9.0625      2.00000
     14      -9.0465      2.00000
     15      -9.0404      2.00000
     16      -9.0349      2.00000
     17      -9.0120      2.00000
     18      -8.9917      2.00000
     19      -8.8854      2.00000
     20      -8.8819      2.00000
     21      -8.8306      2.00000
     22      -8.8060      2.00000
     23      -8.7501      2.00000
     24      -8.7498      2.00000
     25      -8.7244      2.00000
     26      -8.7151      2.00000
     27      -8.6803      2.00000
     28      -8.5954      2.00000
     29      -8.4999      2.00000
     30      -8.4699      2.00000
     31      -8.4670      2.00000
     32      -8.4247      2.00000
     33      -8.4066      2.00000
     34      -8.3581      2.00000
     35      -8.3069      2.00000
     36      -8.2813      2.00000
     37      -5.0087      2.00000
     38      -4.7925      2.00000
     39      -4.2417      2.00000
     40      -4.0670      2.00000
     41      -3.8316      2.00000
     42      -3.7368      2.00000
     43      -2.7674      2.00000
     44      -2.7390      2.00000
     45      -2.7176      2.00000
     46      -2.6291      2.00000
     47      -2.5340      2.00000
     48      -2.4076      2.00000
     49      -2.3379      2.00000
     50      -2.2793      2.00000
     51      -1.8024      2.01047
     52      -1.7811      2.01508
     53      -1.6057      2.06850
     54      -1.5891      2.06028
     55       0.5728     -0.00000
     56       1.3862     -0.00000
     57       1.8535     -0.00000
     58       1.9177     -0.00000
     59       2.0711     -0.00000
     60       2.1729     -0.00000
     61       2.8547     -0.00000
     62       3.0066     -0.00000
     63       3.6806     -0.00000
     64       3.8357     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4294      2.00000
      2     -13.3330      2.00000
      3     -13.2555      2.00000
      4     -13.2393      2.00000
      5     -12.7343      2.00000
      6     -12.3471      2.00000
      7      -9.2899      2.00000
      8      -9.1941      2.00000
      9      -9.1706      2.00000
     10      -9.1177      2.00000
     11      -9.0714      2.00000
     12      -9.0663      2.00000
     13      -9.0526      2.00000
     14      -9.0432      2.00000
     15      -9.0079      2.00000
     16      -8.9859      2.00000
     17      -8.9717      2.00000
     18      -8.9575      2.00000
     19      -8.9147      2.00000
     20      -8.8726      2.00000
     21      -8.8367      2.00000
     22      -8.8204      2.00000
     23      -8.7541      2.00000
     24      -8.7426      2.00000
     25      -8.7078      2.00000
     26      -8.7037      2.00000
     27      -8.6149      2.00000
     28      -8.5708      2.00000
     29      -8.4681      2.00000
     30      -8.4595      2.00000
     31      -8.4495      2.00000
     32      -8.4065      2.00000
     33      -8.3996      2.00000
     34      -8.3699      2.00000
     35      -8.2520      2.00000
     36      -8.2292      2.00000
     37      -5.0206      2.00000
     38      -4.8116      2.00000
     39      -4.4042      2.00000
     40      -4.2109      2.00000
     41      -4.0416      2.00000
     42      -3.9271      2.00000
     43      -3.2097      2.00000
     44      -3.1243      2.00000
     45      -2.7499      2.00000
     46      -2.7072      2.00000
     47      -2.6100      2.00000
     48      -2.6074      2.00000
     49      -2.4820      2.00000
     50      -2.3695      2.00000
     51      -2.2348      2.00000
     52      -2.0754      2.00001
     53      -1.8242      2.00701
     54      -1.5973      2.06515
     55       0.7703     -0.00000
     56       1.8012     -0.00000
     57       2.1899     -0.00000
     58       2.3201     -0.00000
     59       2.4716     -0.00000
     60       2.5478     -0.00000
     61       3.0404     -0.00000
     62       3.3386     -0.00000
     63       3.9015     -0.00000
     64       3.9528     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3564      2.00000
      2     -13.2442      2.00000
      3     -13.1995      2.00000
      4     -13.1848      2.00000
      5     -12.6704      2.00000
      6     -12.2868      2.00000
      7      -9.2171      2.00000
      8      -9.1418      2.00000
      9      -9.1219      2.00000
     10      -9.0939      2.00000
     11      -9.0766      2.00000
     12      -9.0478      2.00000
     13      -9.0166      2.00000
     14      -9.0110      2.00000
     15      -8.9832      2.00000
     16      -8.9407      2.00000
     17      -8.9268      2.00000
     18      -8.8964      2.00000
     19      -8.8697      2.00000
     20      -8.8500      2.00000
     21      -8.8233      2.00000
     22      -8.8116      2.00000
     23      -8.7520      2.00000
     24      -8.7415      2.00000
     25      -8.6605      2.00000
     26      -8.6539      2.00000
     27      -8.4978      2.00000
     28      -8.4889      2.00000
     29      -8.4474      2.00000
     30      -8.4294      2.00000
     31      -8.4166      2.00000
     32      -8.3727      2.00000
     33      -8.3352      2.00000
     34      -8.3243      2.00000
     35      -8.1437      2.00000
     36      -8.1359      2.00000
     37      -5.2526      2.00000
     38      -5.0976      2.00000
     39      -4.9417      2.00000
     40      -4.8441      2.00000
     41      -4.6720      2.00000
     42      -4.5854      2.00000
     43      -3.4766      2.00000
     44      -3.2568      2.00000
     45      -2.9147      2.00000
     46      -2.8239      2.00000
     47      -2.6842      2.00000
     48      -2.6420      2.00000
     49      -2.5617      2.00000
     50      -2.5163      2.00000
     51      -2.4389      2.00000
     52      -2.3947      2.00000
     53      -2.0297      2.00004
     54      -1.6637      2.06116
     55       0.9304     -0.00000
     56       2.0673     -0.00000
     57       2.1509     -0.00000
     58       2.2486     -0.00000
     59       2.5474     -0.00000
     60       2.6410     -0.00000
     61       3.1136     -0.00000
     62       3.3739     -0.00000
     63       3.8599     -0.00000
     64       4.0091     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3198      2.00000
      2     -13.1947      2.00000
      3     -13.1719      2.00000
      4     -13.1624      2.00000
      5     -12.6384      2.00000
      6     -12.2569      2.00000
      7      -9.1661      2.00000
      8      -9.1531      2.00000
      9      -9.1255      2.00000
     10      -9.0665      2.00000
     11      -9.0468      2.00000
     12      -9.0236      2.00000
     13      -9.0158      2.00000
     14      -9.0104      2.00000
     15      -8.9769      2.00000
     16      -8.9376      2.00000
     17      -8.8958      2.00000
     18      -8.8751      2.00000
     19      -8.8401      2.00000
     20      -8.8189      2.00000
     21      -8.8007      2.00000
     22      -8.7734      2.00000
     23      -8.7442      2.00000
     24      -8.7336      2.00000
     25      -8.6321      2.00000
     26      -8.6233      2.00000
     27      -8.4814      2.00000
     28      -8.4502      2.00000
     29      -8.4260      2.00000
     30      -8.4083      2.00000
     31      -8.3529      2.00000
     32      -8.3348      2.00000
     33      -8.2748      2.00000
     34      -8.2423      2.00000
     35      -8.1172      2.00000
     36      -8.1005      2.00000
     37      -5.4341      2.00000
     38      -5.3575      2.00000
     39      -5.2783      2.00000
     40      -5.2391      2.00000
     41      -5.1386      2.00000
     42      -4.9099      2.00000
     43      -3.2488      2.00000
     44      -3.0631      2.00000
     45      -2.9596      2.00000
     46      -2.9151      2.00000
     47      -2.7525      2.00000
     48      -2.6660      2.00000
     49      -2.5709      2.00000
     50      -2.5425      2.00000
     51      -2.5236      2.00000
     52      -2.4138      2.00000
     53      -2.1761      2.00000
     54      -1.7016      2.04423
     55       0.9445     -0.00000
     56       1.9354     -0.00000
     57       2.0744     -0.00000
     58       2.1226     -0.00000
     59       2.4253     -0.00000
     60       2.4639     -0.00000
     61       3.2270     -0.00000
     62       3.2378     -0.00000
     63       3.7808     -0.00000
     64       3.9854     -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
-19.812   0.000  -0.000   0.019  -0.000 -19.793   0.000  -0.000
  0.000 -19.865   0.011   0.000  -0.016   0.000 -19.844   0.010
 -0.000   0.011 -19.889   0.000   0.004  -0.000   0.010 -19.867
  0.019   0.000   0.000 -19.871   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.811  -0.000  -0.016   0.004
-19.793   0.000  -0.000   0.018  -0.000 -19.756   0.000  -0.000
  0.000 -19.844   0.010   0.000  -0.016   0.000 -19.805   0.010
 -0.000   0.010 -19.867   0.000   0.004  -0.000   0.010 -19.828
  0.018   0.000   0.000 -19.850   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.792  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.027  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.026  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.672   0.000  -0.000   1.014   0.000  -1.525  -0.000   0.000  -0.971  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.909   0.095   0.000   0.326  -0.000  -0.792  -0.079  -0.000  -0.306  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.095   2.666   0.000   0.325   0.000  -0.079  -0.598  -0.000  -0.306   0.649  -0.107  -0.098   0.024  -0.000  -0.005
  1.014   0.000   0.000   3.865   0.000  -0.973  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.326   0.325   0.000   4.714  -0.000  -0.306  -0.304  -0.000  -2.529  -0.144   0.097  -0.495  -0.209  -0.000   0.019
 -1.525  -0.000   0.000  -0.973  -0.000   1.379   0.000  -0.000   0.931   0.000   0.000  -0.000   0.000   0.000   0.338  -0.000
 -0.000  -0.792  -0.079  -0.000  -0.306   0.000   0.678   0.064   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.598  -0.000  -0.304  -0.000   0.064   0.528   0.000   0.286  -0.671   0.168   0.125   0.044  -0.000  -0.028
 -0.971  -0.000  -0.000  -1.732  -0.000   0.931   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.306  -0.000  -2.529   0.000   0.288   0.286   0.000   2.345   0.136  -0.090   0.527   0.200   0.000  -0.089
 -0.000  -0.437   0.649  -0.000  -0.144   0.000   0.446  -0.671   0.000   0.136   2.642  -0.668  -0.080   0.222   0.000   0.035
  0.000   0.102  -0.107   0.000   0.097  -0.000  -0.135   0.168  -0.000  -0.090  -0.668   0.212   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.098  -0.000  -0.495   0.000   0.145   0.125   0.000   0.527  -0.080   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.200   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.338   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.005   0.000   0.019  -0.000  -0.016  -0.028  -0.000  -0.089   0.035  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.070  -0.081   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.108   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0187: real time      0.0187
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0952: real time      0.0952
    STRESS:  cpu time      0.2332: real time      0.2335
    FORCOR:  cpu time      0.0071: real time      0.0071
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5866.39456  5756.81199-10485.52252    -0.12132   -35.99434    -0.00723
  Hartree  8600.45995  8542.97133 -6740.07438    -0.05548   -17.09763    -0.00192
  E(xc)    -506.32254  -506.58685  -508.19043    -0.00030    -0.10901    -0.00002
  Local  -15629.62857-15466.52897 16049.13996     0.17179    50.54744     0.00849
  n-local   -77.49614   -78.70063   -82.23780    -0.00154     0.02327    -0.00011
  augment    90.19172    89.93590    87.84018     0.00107    -0.16864    -0.00004
  Kinetic  1379.44357  1383.44496  1399.71689     0.00392     2.87859    -0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30485    -1.99967    -2.67551    -0.00187     0.07967    -0.00085
  in kB      -0.98980    -6.49259    -8.68695    -0.00607     0.25869    -0.00276
  external pressure =       -5.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.760E-02 -.400E+02 0.114E+04   -.746E-02 0.354E+02 -.113E+04   -.119E-02 0.376E+01 -.458E+01   0.895E-08 0.447E-04 0.187E-02
   -.221E-01 0.287E+01 0.171E+03   0.221E-01 -.321E+01 -.170E+03   0.216E-05 0.360E+00 -.953E+00   0.282E-06 -.537E-03 -.505E-04
   -.201E-01 0.524E+02 -.833E+03   0.199E-01 -.516E+02 0.835E+03   0.301E-03 -.820E+00 -.184E+01   0.392E-07 0.145E-02 -.447E-03
   -.523E-02 0.753E+01 0.828E+03   0.507E-02 -.562E+01 -.830E+03   -.568E-03 -.141E+01 0.152E+01   0.125E-06 0.166E-03 0.906E-03
   -.108E-01 -.147E+02 -.152E+03   0.111E-01 0.147E+02 0.151E+03   -.498E-03 0.974E-01 0.121E+01   -.808E-06 0.251E-03 0.904E-03
   -.171E-01 -.662E+02 -.109E+04   0.172E-01 0.635E+02 0.109E+04   -.143E-03 0.239E+01 0.133E+01   -.565E-06 -.121E-02 -.581E-02
   0.597E-02 0.327E+02 0.601E+03   -.626E-02 -.353E+02 -.605E+03   0.138E-03 0.288E+01 0.384E+01   -.249E-07 -.546E-05 0.122E-02
   0.140E-01 -.143E+01 0.861E+02   -.151E-01 0.118E+01 -.871E+02   0.550E-03 0.158E+00 0.858E+00   0.296E-06 0.912E-05 -.262E-03
   0.133E-01 -.437E+02 -.440E+03   -.142E-01 0.455E+02 0.440E+03   0.121E-03 -.175E+01 0.472E-01   -.583E-06 -.806E-03 -.876E-03
   -.681E-02 -.628E+01 0.405E+03   0.700E-02 0.636E+01 -.404E+03   0.142E-03 0.784E-01 -.151E+01   0.945E-09 0.313E-04 0.301E-03
   0.137E-01 0.869E+01 -.717E+02   -.146E-01 -.898E+01 0.723E+02   -.106E-03 0.320E+00 -.384E+00   -.554E-06 0.184E-04 -.888E-04
   0.234E-01 0.594E+02 -.641E+03   -.246E-01 -.620E+02 0.646E+03   0.239E-03 0.273E+01 -.498E+01   0.480E-07 0.103E-02 -.202E-02
 -----------------------------------------------------------------------------------------------
   -.426E-02 -.880E+01 0.545E+01   -.289E-13 -.213E-13 0.796E-12   -.102E-02 0.880E+01 -.544E+01   -.174E-05 0.446E-03 -.435E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000609     -0.868146      0.918481
      2.22724      5.09116      4.14755         0.000389      0.021037     -0.087298
      0.12394      5.27991      7.83555         0.000482     -0.018140     -0.113563
      2.22726      1.70963      1.66682        -0.000282      0.502889     -0.172611
      0.12394      1.69464      5.29396         0.000170      0.114545      0.349395
      2.22725      1.51977      8.62004         0.000383     -0.289540     -0.109130
      0.12405      2.55350      0.45258         0.000290      0.286392     -0.176210
      2.22731      2.55342      4.17740        -0.000093     -0.090841     -0.129552
      0.12414      2.64973      7.89862        -0.000408     -0.016197     -0.436220
      2.22726      5.97495      1.66682         0.000773      0.156009     -0.476449
      0.12416      5.97637      5.25708        -0.000564      0.033071      0.312870
      2.22737      5.93566      9.05581        -0.000534      0.168920      0.120286
 -----------------------------------------------------------------------------------
    total drift:                               -0.005281      0.005768      0.000985


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.21374750 eV

  energy  without entropy=      -35.23713234  energy(sigma->0) =      -35.22154245
 
 d Force = 0.1972868E-01[-0.961E-03, 0.404E-01]  d Energy = 0.1944027E-01 0.288E-03
 d Force =-0.4041331E+02[-0.400E+02,-0.408E+02]  d Ewald  =-0.4041696E+02 0.364E-02


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -0.30485     -0.00187     -0.00085
     -0.00187     -1.99967      0.07967
     -0.00085      0.07967     -2.67551
  FORCES: max atom, RMS     0.436521    0.225426
  FORCE total and by dimension    0.780897    0.436220
  Stress total and by dimension    3.355992    2.675513


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


    WAVPRE:  cpu time      0.0020: real time      0.0119
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0434: real time      0.0434
     LOOP+:  cpu time      6.9035: real time      7.0214


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


    POTLOK:  cpu time      0.0072: real time      0.0077
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5173: real time      0.5176
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5452: real time      0.5459

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5076737E-02  (-0.4427499E+01)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7785950 magnetization 

 Broyden mixing:
  rms(total) = 0.14817E+00    rms(broyden)= 0.14816E+00
  rms(prec ) = 0.14989E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.40986974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61337010
  PAW double counting   =     10824.18043492   -10596.97616697
  entropy T*S    EENTRO =         0.02304936
  eigenvalues    EBANDS =      -798.63208421
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21881779 eV

  energy without entropy =      -35.24186715  energy(sigma->0) =      -35.22650091


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




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


    POTLOK:  cpu time      0.0085: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5634: real time      0.5650
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5929: real time      0.6060

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.3936746E-01  (-0.4502472E-01)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7626291 magnetization 

 Broyden mixing:
  rms(total) = 0.52711E-01    rms(broyden)= 0.52706E-01
  rms(prec ) = 0.54157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  0.7758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.50285310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61011089
  PAW double counting   =     10835.35073428   -10608.19494458
  entropy T*S    EENTRO =         0.02248851
  eigenvalues    EBANDS =      -798.52617001
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25818525 eV

  energy without entropy =      -35.28067376  energy(sigma->0) =      -35.26568142


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




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


    POTLOK:  cpu time      0.0188: real time      0.0192
    SETDIJ:  cpu time      0.0015: real time      0.0014
     EDDAV:  cpu time      0.6210: real time      0.6244
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6607: real time      0.6646

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.8325944E-03  (-0.6848745E-03)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7648695 magnetization 

 Broyden mixing:
  rms(total) = 0.40680E-01    rms(broyden)= 0.40679E-01
  rms(prec ) = 0.41406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0718
  1.0718  1.0718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.33015811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61061349
  PAW double counting   =     10829.75216933   -10602.55649753
  entropy T*S    EENTRO =         0.02243212
  eigenvalues    EBANDS =      -798.73836071
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25735266 eV

  energy without entropy =      -35.27978478  energy(sigma->0) =      -35.26483003


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5885: real time      0.5945
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6185: real time      0.6359

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.5603177E-03  (-0.1306792E-03)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7648910 magnetization 

 Broyden mixing:
  rms(total) = 0.22146E-01    rms(broyden)= 0.22146E-01
  rms(prec ) = 0.22413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3648
  2.0151  1.2058  0.8733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.28131168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61224566
  PAW double counting   =     10822.34958003   -10595.13288239
  entropy T*S    EENTRO =         0.02240715
  eigenvalues    EBANDS =      -798.80927988
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25679234 eV

  energy without entropy =      -35.27919949  energy(sigma->0) =      -35.26426139


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0180: real time      0.0183
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      0.5804: real time      0.5820
       DOS:  cpu time      0.0010: real time      0.0012
    CHARGE:  cpu time      0.0186: real time      0.0186
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6202: real time      0.6223

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6832240E-04  (-0.7137302E-04)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7652105 magnetization 

 Broyden mixing:
  rms(total) = 0.47074E-02    rms(broyden)= 0.47073E-02
  rms(prec ) = 0.48574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3381
  2.4636  0.9335  0.9776  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.18870763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61155002
  PAW double counting   =     10815.46504892   -10588.22405245
  entropy T*S    EENTRO =         0.02230433
  eigenvalues    EBANDS =      -798.92531597
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25672402 eV

  energy without entropy =      -35.27902835  energy(sigma->0) =      -35.26415879


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




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


    POTLOK:  cpu time      0.0160: real time      0.0163
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5641: real time      0.5706
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6012: real time      0.6080

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.2350903E-04  (-0.1261435E-04)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7653294 magnetization 

 Broyden mixing:
  rms(total) = 0.49293E-02    rms(broyden)= 0.49293E-02
  rms(prec ) = 0.50329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2114
  2.4794  1.0428  1.0428  0.8561  0.6357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.13774233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61116635
  PAW double counting   =     10814.51524630   -10587.26728450
  entropy T*S    EENTRO =         0.02228057
  eigenvalues    EBANDS =      -798.98286267
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25674753 eV

  energy without entropy =      -35.27902809  energy(sigma->0) =      -35.26417438


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4419: real time      0.4419
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4638: real time      0.4642

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5307846E-05  (-0.7805874E-06)
 number of electron     107.9999949 magnetization 
 augmentation part       29.7653294 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1177.37283566
  -Hartree energ DENC   =    -10443.11469130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61088981
  PAW double counting   =     10814.45161639   -10587.20276407
  entropy T*S    EENTRO =         0.02227978
  eigenvalues    EBANDS =      -799.00653221
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25675283 eV

  energy without entropy =      -35.27903261  energy(sigma->0) =      -35.26417943


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4656       2 -42.1303       3 -41.8157       4 -41.7365       5 -42.0896
       6 -42.2751       7 -91.1803       8 -91.8721       9 -91.9959      10 -92.1581
      11 -91.9196      12 -91.4402
 
 
 
 E-fermi :  -1.3635     XC(G=0):  -6.2676     alpha+bet : -4.2771

 Fermi energy:        -1.3634743933

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5505      2.00000
      2     -13.4295      2.00000
      3     -13.2944      2.00000
      4     -13.1505      2.00000
      5     -12.7700      2.00000
      6     -12.3629      2.00000
      7      -9.3177      2.00000
      8      -9.2278      2.00000
      9      -9.2219      2.00000
     10      -9.1275      2.00000
     11      -9.0956      2.00000
     12      -9.0899      2.00000
     13      -9.0758      2.00000
     14      -9.0637      2.00000
     15      -9.0459      2.00000
     16      -8.9980      2.00000
     17      -8.9864      2.00000
     18      -8.9394      2.00000
     19      -8.9038      2.00000
     20      -8.8998      2.00000
     21      -8.8450      2.00000
     22      -8.7790      2.00000
     23      -8.7555      2.00000
     24      -8.7326      2.00000
     25      -8.6836      2.00000
     26      -8.6652      2.00000
     27      -8.6635      2.00000
     28      -8.5730      2.00000
     29      -8.4934      2.00000
     30      -8.4174      2.00000
     31      -8.4162      2.00000
     32      -8.3894      2.00000
     33      -8.3389      2.00000
     34      -8.2587      2.00000
     35      -8.1913      2.00000
     36      -8.1521      2.00000
     37      -5.5102      2.00000
     38      -5.0912      2.00000
     39      -5.0274      2.00000
     40      -4.2029      2.00000
     41      -4.0404      2.00000
     42      -3.5235      2.00000
     43      -3.1023      2.00000
     44      -2.9741      2.00000
     45      -2.7566      2.00000
     46      -2.4420      2.00000
     47      -2.2717      2.00000
     48      -2.0487      2.00001
     49      -1.9892      2.00009
     50      -1.8973      2.00105
     51      -1.7075      2.03534
     52      -1.5657      2.05252
     53      -1.5230      1.97882
     54      -1.3621      0.98830
     55      -0.3302     -0.00000
     56       0.5012     -0.00000
     57       1.4377     -0.00000
     58       1.7174     -0.00000
     59       2.3099     -0.00000
     60       2.3718     -0.00000
     61       2.8860     -0.00000
     62       3.1837     -0.00000
     63       3.6720     -0.00000
     64       4.1970      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4995      2.00000
      2     -13.3881      2.00000
      3     -13.2584      2.00000
      4     -13.1356      2.00000
      5     -12.7498      2.00000
      6     -12.3368      2.00000
      7      -9.2896      2.00000
      8      -9.1969      2.00000
      9      -9.1896      2.00000
     10      -9.1120      2.00000
     11      -9.0744      2.00000
     12      -9.0686      2.00000
     13      -9.0588      2.00000
     14      -9.0542      2.00000
     15      -9.0305      2.00000
     16      -8.9907      2.00000
     17      -8.9777      2.00000
     18      -8.9231      2.00000
     19      -8.9127      2.00000
     20      -8.8679      2.00000
     21      -8.8254      2.00000
     22      -8.7831      2.00000
     23      -8.7544      2.00000
     24      -8.7307      2.00000
     25      -8.6862      2.00000
     26      -8.6689      2.00000
     27      -8.6359      2.00000
     28      -8.5570      2.00000
     29      -8.4827      2.00000
     30      -8.4427      2.00000
     31      -8.3994      2.00000
     32      -8.3646      2.00000
     33      -8.3297      2.00000
     34      -8.2112      2.00000
     35      -8.1549      2.00000
     36      -8.1118      2.00000
     37      -5.3999      2.00000
     38      -5.0104      2.00000
     39      -4.9661      2.00000
     40      -4.2421      2.00000
     41      -4.0298      2.00000
     42      -3.6342      2.00000
     43      -3.5459      2.00000
     44      -3.2987      2.00000
     45      -3.1144      2.00000
     46      -3.0682      2.00000
     47      -2.5946      2.00000
     48      -2.4044      2.00000
     49      -2.3052      2.00000
     50      -2.0233      2.00003
     51      -1.9030      2.00092
     52      -1.8612      2.00244
     53      -1.8081      2.00728
     54      -1.5201      1.97116
     55       0.2187     -0.00000
     56       0.9791     -0.00000
     57       1.8439     -0.00000
     58       2.2683     -0.00000
     59       2.7690     -0.00000
     60       2.9774     -0.00000
     61       3.1726     -0.00000
     62       3.4440     -0.00000
     63       3.7830     -0.00000
     64       4.1780      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3969      2.00000
      2     -13.2973      2.00000
      3     -13.1830      2.00000
      4     -13.1158      2.00000
      5     -12.7098      2.00000
      6     -12.2844      2.00000
      7      -9.2140      2.00000
      8      -9.1333      2.00000
      9      -9.1221      2.00000
     10      -9.1128      2.00000
     11      -9.0749      2.00000
     12      -9.0453      2.00000
     13      -9.0196      2.00000
     14      -8.9857      2.00000
     15      -8.9780      2.00000
     16      -8.9595      2.00000
     17      -8.9390      2.00000
     18      -8.9068      2.00000
     19      -8.8806      2.00000
     20      -8.8331      2.00000
     21      -8.8055      2.00000
     22      -8.7793      2.00000
     23      -8.7421      2.00000
     24      -8.7120      2.00000
     25      -8.6878      2.00000
     26      -8.6253      2.00000
     27      -8.5651      2.00000
     28      -8.4943      2.00000
     29      -8.4667      2.00000
     30      -8.4421      2.00000
     31      -8.4012      2.00000
     32      -8.3567      2.00000
     33      -8.2334      2.00000
     34      -8.1402      2.00000
     35      -8.0912      2.00000
     36      -8.0851      2.00000
     37      -5.2297      2.00000
     38      -5.0518      2.00000
     39      -4.9270      2.00000
     40      -4.6667      2.00000
     41      -4.4169      2.00000
     42      -4.0910      2.00000
     43      -3.9309      2.00000
     44      -3.7792      2.00000
     45      -3.6333      2.00000
     46      -3.3404      2.00000
     47      -3.1644      2.00000
     48      -2.7733      2.00000
     49      -2.6423      2.00000
     50      -2.4686      2.00000
     51      -2.3326      2.00000
     52      -2.1331      2.00000
     53      -2.0234      2.00003
     54      -1.6141      2.07068
     55       0.7013     -0.00000
     56       1.7455     -0.00000
     57       2.1154     -0.00000
     58       2.6775     -0.00000
     59       2.8350     -0.00000
     60       3.0312     -0.00000
     61       3.1712     -0.00000
     62       3.6688     -0.00000
     63       4.0016     -0.00000
     64       4.3208      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3470      2.00000
      2     -13.2415      2.00000
      3     -13.1321      2.00000
      4     -13.1270      2.00000
      5     -12.6901      2.00000
      6     -12.2579      2.00000
      7      -9.1665      2.00000
      8      -9.1393      2.00000
      9      -9.1040      2.00000
     10      -9.0823      2.00000
     11      -9.0677      2.00000
     12      -9.0272      2.00000
     13      -9.0153      2.00000
     14      -8.9760      2.00000
     15      -8.9537      2.00000
     16      -8.9152      2.00000
     17      -8.9069      2.00000
     18      -8.9058      2.00000
     19      -8.8585      2.00000
     20      -8.8367      2.00000
     21      -8.7685      2.00000
     22      -8.7582      2.00000
     23      -8.7304      2.00000
     24      -8.7172      2.00000
     25      -8.6195      2.00000
     26      -8.6041      2.00000
     27      -8.5097      2.00000
     28      -8.5072      2.00000
     29      -8.4189      2.00000
     30      -8.4122      2.00000
     31      -8.3720      2.00000
     32      -8.2995      2.00000
     33      -8.1991      2.00000
     34      -8.1833      2.00000
     35      -8.0944      2.00000
     36      -8.0889      2.00000
     37      -5.2353      2.00000
     38      -5.1760      2.00000
     39      -5.0787      2.00000
     40      -4.9982      2.00000
     41      -4.5933      2.00000
     42      -4.4713      2.00000
     43      -3.9125      2.00000
     44      -3.8303      2.00000
     45      -3.6124      2.00000
     46      -3.4875      2.00000
     47      -3.0485      2.00000
     48      -2.9762      2.00000
     49      -2.8301      2.00000
     50      -2.7494      2.00000
     51      -2.4238      2.00000
     52      -2.3662      2.00000
     53      -2.1392      2.00000
     54      -1.6573      2.05802
     55       0.8304     -0.00000
     56       2.0756     -0.00000
     57       2.3800     -0.00000
     58       2.4557     -0.00000
     59       2.7855     -0.00000
     60       2.8409     -0.00000
     61       3.1232     -0.00000
     62       3.6720     -0.00000
     63       4.0954     -0.00000
     64       4.4995      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5118      2.00000
      2     -13.4086      2.00000
      3     -13.2805      2.00000
      4     -13.1864      2.00000
      5     -12.7861      2.00000
      6     -12.3639      2.00000
      7      -9.3171      2.00000
      8      -9.2295      2.00000
      9      -9.2139      2.00000
     10      -9.1237      2.00000
     11      -9.0826      2.00000
     12      -9.0737      2.00000
     13      -9.0725      2.00000
     14      -9.0599      2.00000
     15      -9.0438      2.00000
     16      -9.0042      2.00000
     17      -8.9987      2.00000
     18      -8.9450      2.00000
     19      -8.9231      2.00000
     20      -8.9034      2.00000
     21      -8.8493      2.00000
     22      -8.7626      2.00000
     23      -8.7489      2.00000
     24      -8.7274      2.00000
     25      -8.6914      2.00000
     26      -8.6910      2.00000
     27      -8.6714      2.00000
     28      -8.5761      2.00000
     29      -8.4947      2.00000
     30      -8.4315      2.00000
     31      -8.4253      2.00000
     32      -8.4106      2.00000
     33      -8.3735      2.00000
     34      -8.3408      2.00000
     35      -8.2994      2.00000
     36      -8.2061      2.00000
     37      -5.1888      2.00000
     38      -4.9181      2.00000
     39      -4.8359      2.00000
     40      -4.3523      2.00000
     41      -3.7191      2.00000
     42      -3.3908      2.00000
     43      -3.1310      2.00000
     44      -2.9702      2.00000
     45      -2.6661      2.00000
     46      -2.6306      2.00000
     47      -2.3656      2.00000
     48      -2.2450      2.00000
     49      -2.1355      2.00000
     50      -1.9776      2.00013
     51      -1.8323      2.00452
     52      -1.6509      2.06070
     53      -1.5675      2.05421
     54      -1.4641      1.74375
     55       0.2181     -0.00000
     56       0.8776     -0.00000
     57       1.4974     -0.00000
     58       1.7483     -0.00000
     59       2.2132     -0.00000
     60       2.3739     -0.00000
     61       2.8638     -0.00000
     62       3.0321     -0.00000
     63       3.8877     -0.00000
     64       4.1297      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4670      2.00000
      2     -13.3677      2.00000
      3     -13.2477      2.00000
      4     -13.1664      2.00000
      5     -12.7610      2.00000
      6     -12.3358      2.00000
      7      -9.2893      2.00000
      8      -9.1916      2.00000
      9      -9.1908      2.00000
     10      -9.1132      2.00000
     11      -9.0709      2.00000
     12      -9.0633      2.00000
     13      -9.0565      2.00000
     14      -9.0343      2.00000
     15      -9.0223      2.00000
     16      -8.9944      2.00000
     17      -8.9825      2.00000
     18      -8.9335      2.00000
     19      -8.9095      2.00000
     20      -8.8910      2.00000
     21      -8.8385      2.00000
     22      -8.7694      2.00000
     23      -8.7508      2.00000
     24      -8.7270      2.00000
     25      -8.7123      2.00000
     26      -8.6783      2.00000
     27      -8.6199      2.00000
     28      -8.5573      2.00000
     29      -8.4842      2.00000
     30      -8.4553      2.00000
     31      -8.4066      2.00000
     32      -8.3740      2.00000
     33      -8.3547      2.00000
     34      -8.3085      2.00000
     35      -8.2571      2.00000
     36      -8.1565      2.00000
     37      -5.1475      2.00000
     38      -4.8887      2.00000
     39      -4.8217      2.00000
     40      -4.4180      2.00000
     41      -3.9326      2.00000
     42      -3.4429      2.00000
     43      -3.3775      2.00000
     44      -3.2595      2.00000
     45      -3.1409      2.00000
     46      -2.9427      2.00000
     47      -2.8207      2.00000
     48      -2.5316      2.00000
     49      -2.2856      2.00000
     50      -2.0537      2.00001
     51      -2.0043      2.00006
     52      -1.8914      2.00121
     53      -1.8603      2.00249
     54      -1.5664      2.05318
     55       0.5103     -0.00000
     56       1.2845     -0.00000
     57       1.8936     -0.00000
     58       2.2924     -0.00000
     59       2.5897     -0.00000
     60       2.8397     -0.00000
     61       3.1515     -0.00000
     62       3.4641     -0.00000
     63       3.9845     -0.00000
     64       4.1800      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4670      2.00000
      2     -13.3677      2.00000
      3     -13.2477      2.00000
      4     -13.1664      2.00000
      5     -12.7610      2.00000
      6     -12.3358      2.00000
      7      -9.2893      2.00000
      8      -9.1916      2.00000
      9      -9.1908      2.00000
     10      -9.1132      2.00000
     11      -9.0709      2.00000
     12      -9.0633      2.00000
     13      -9.0564      2.00000
     14      -9.0343      2.00000
     15      -9.0223      2.00000
     16      -8.9945      2.00000
     17      -8.9825      2.00000
     18      -8.9335      2.00000
     19      -8.9095      2.00000
     20      -8.8910      2.00000
     21      -8.8385      2.00000
     22      -8.7694      2.00000
     23      -8.7508      2.00000
     24      -8.7270      2.00000
     25      -8.7123      2.00000
     26      -8.6783      2.00000
     27      -8.6199      2.00000
     28      -8.5573      2.00000
     29      -8.4842      2.00000
     30      -8.4553      2.00000
     31      -8.4066      2.00000
     32      -8.3740      2.00000
     33      -8.3547      2.00000
     34      -8.3085      2.00000
     35      -8.2571      2.00000
     36      -8.1565      2.00000
     37      -5.1475      2.00000
     38      -4.8886      2.00000
     39      -4.8217      2.00000
     40      -4.4180      2.00000
     41      -3.9326      2.00000
     42      -3.4428      2.00000
     43      -3.3775      2.00000
     44      -3.2597      2.00000
     45      -3.1409      2.00000
     46      -2.9427      2.00000
     47      -2.8208      2.00000
     48      -2.5316      2.00000
     49      -2.2856      2.00000
     50      -2.0537      2.00001
     51      -2.0043      2.00006
     52      -1.8914      2.00121
     53      -1.8603      2.00249
     54      -1.5664      2.05319
     55       0.5103     -0.00000
     56       1.2845     -0.00000
     57       1.8937     -0.00000
     58       2.2924     -0.00000
     59       2.5896     -0.00000
     60       2.8397     -0.00000
     61       3.1515     -0.00000
     62       3.4641     -0.00000
     63       3.9845     -0.00000
     64       4.1800      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3789      2.00000
      2     -13.2780      2.00000
      3     -13.1802      2.00000
      4     -13.1340      2.00000
      5     -12.7107      2.00000
      6     -12.2796      2.00000
      7      -9.2147      2.00000
      8      -9.1356      2.00000
      9      -9.1188      2.00000
     10      -9.1166      2.00000
     11      -9.0730      2.00000
     12      -9.0461      2.00000
     13      -9.0225      2.00000
     14      -8.9935      2.00000
     15      -8.9780      2.00000
     16      -8.9534      2.00000
     17      -8.9329      2.00000
     18      -8.9187      2.00000
     19      -8.8721      2.00000
     20      -8.8370      2.00000
     21      -8.8100      2.00000
     22      -8.7769      2.00000
     23      -8.7455      2.00000
     24      -8.7291      2.00000
     25      -8.6782      2.00000
     26      -8.6340      2.00000
     27      -8.5491      2.00000
     28      -8.4932      2.00000
     29      -8.4593      2.00000
     30      -8.4423      2.00000
     31      -8.4044      2.00000
     32      -8.3592      2.00000
     33      -8.2563      2.00000
     34      -8.2338      2.00000
     35      -8.1423      2.00000
     36      -8.1034      2.00000
     37      -5.2230      2.00000
     38      -5.0995      2.00000
     39      -4.9129      2.00000
     40      -4.8397      2.00000
     41      -4.5847      2.00000
     42      -4.2194      2.00000
     43      -3.7104      2.00000
     44      -3.5255      2.00000
     45      -3.3992      2.00000
     46      -3.0412      2.00000
     47      -2.9756      2.00000
     48      -2.8458      2.00000
     49      -2.5398      2.00000
     50      -2.3557      2.00000
     51      -2.2865      2.00000
     52      -2.2684      2.00000
     53      -2.0560      2.00001
     54      -1.6263      2.06874
     55       0.7796     -0.00000
     56       1.7879     -0.00000
     57       1.9872     -0.00000
     58       2.5992     -0.00000
     59       2.7727     -0.00000
     60       2.9025     -0.00000
     61       3.2518     -0.00000
     62       3.8510     -0.00000
     63       3.9662     -0.00000
     64       4.0912     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3789      2.00000
      2     -13.2780      2.00000
      3     -13.1802      2.00000
      4     -13.1340      2.00000
      5     -12.7107      2.00000
      6     -12.2796      2.00000
      7      -9.2147      2.00000
      8      -9.1356      2.00000
      9      -9.1188      2.00000
     10      -9.1166      2.00000
     11      -9.0730      2.00000
     12      -9.0461      2.00000
     13      -9.0225      2.00000
     14      -8.9935      2.00000
     15      -8.9780      2.00000
     16      -8.9534      2.00000
     17      -8.9329      2.00000
     18      -8.9187      2.00000
     19      -8.8721      2.00000
     20      -8.8371      2.00000
     21      -8.8100      2.00000
     22      -8.7769      2.00000
     23      -8.7455      2.00000
     24      -8.7291      2.00000
     25      -8.6782      2.00000
     26      -8.6340      2.00000
     27      -8.5491      2.00000
     28      -8.4932      2.00000
     29      -8.4593      2.00000
     30      -8.4423      2.00000
     31      -8.4044      2.00000
     32      -8.3592      2.00000
     33      -8.2563      2.00000
     34      -8.2338      2.00000
     35      -8.1423      2.00000
     36      -8.1034      2.00000
     37      -5.2228      2.00000
     38      -5.0994      2.00000
     39      -4.9128      2.00000
     40      -4.8397      2.00000
     41      -4.5847      2.00000
     42      -4.2195      2.00000
     43      -3.7104      2.00000
     44      -3.5255      2.00000
     45      -3.3993      2.00000
     46      -3.0412      2.00000
     47      -2.9756      2.00000
     48      -2.8458      2.00000
     49      -2.5398      2.00000
     50      -2.3557      2.00000
     51      -2.2865      2.00000
     52      -2.2684      2.00000
     53      -2.0560      2.00001
     54      -1.6263      2.06874
     55       0.7796     -0.00000
     56       1.7880     -0.00000
     57       1.9872     -0.00000
     58       2.5992     -0.00000
     59       2.7727     -0.00000
     60       2.9025     -0.00000
     61       3.2518     -0.00000
     62       3.8510     -0.00000
     63       3.9662     -0.00000
     64       4.0913     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3363      2.00000
      2     -13.2251      2.00000
      3     -13.1357      2.00000
      4     -13.1347      2.00000
      5     -12.6855      2.00000
      6     -12.2514      2.00000
      7      -9.1654      2.00000
      8      -9.1456      2.00000
      9      -9.1137      2.00000
     10      -9.0749      2.00000
     11      -9.0663      2.00000
     12      -9.0341      2.00000
     13      -9.0184      2.00000
     14      -8.9851      2.00000
     15      -8.9475      2.00000
     16      -8.9381      2.00000
     17      -8.9159      2.00000
     18      -8.9035      2.00000
     19      -8.8377      2.00000
     20      -8.8302      2.00000
     21      -8.7708      2.00000
     22      -8.7576      2.00000
     23      -8.7419      2.00000
     24      -8.7158      2.00000
     25      -8.6318      2.00000
     26      -8.6099      2.00000
     27      -8.5036      2.00000
     28      -8.4894      2.00000
     29      -8.4222      2.00000
     30      -8.4070      2.00000
     31      -8.3720      2.00000
     32      -8.3046      2.00000
     33      -8.2294      2.00000
     34      -8.2043      2.00000
     35      -8.1088      2.00000
     36      -8.1000      2.00000
     37      -5.3425      2.00000
     38      -5.3160      2.00000
     39      -5.1501      2.00000
     40      -5.1259      2.00000
     41      -4.8969      2.00000
     42      -4.7031      2.00000
     43      -3.4857      2.00000
     44      -3.4378      2.00000
     45      -3.3852      2.00000
     46      -3.2893      2.00000
     47      -2.8433      2.00000
     48      -2.7397      2.00000
     49      -2.6044      2.00000
     50      -2.5891      2.00000
     51      -2.5187      2.00000
     52      -2.5057      2.00000
     53      -2.1654      2.00000
     54      -1.6553      2.05887
     55       0.8441     -0.00000
     56       1.8746     -0.00000
     57       2.1230     -0.00000
     58       2.2942     -0.00000
     59       2.6823     -0.00000
     60       2.8091     -0.00000
     61       3.3766     -0.00000
     62       3.7500     -0.00000
     63       3.9792     -0.00000
     64       4.0267     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4660      2.00000
      2     -13.3778      2.00000
      3     -13.2644      2.00000
      4     -13.2400      2.00000
      5     -12.8036      2.00000
      6     -12.3651      2.00000
      7      -9.3165      2.00000
      8      -9.2309      2.00000
      9      -9.2057      2.00000
     10      -9.1256      2.00000
     11      -9.0694      2.00000
     12      -9.0619      2.00000
     13      -9.0475      2.00000
     14      -9.0379      2.00000
     15      -9.0246      2.00000
     16      -9.0246      2.00000
     17      -9.0093      2.00000
     18      -8.9916      2.00000
     19      -8.9213      2.00000
     20      -8.9074      2.00000
     21      -8.8223      2.00000
     22      -8.7975      2.00000
     23      -8.7453      2.00000
     24      -8.7403      2.00000
     25      -8.7115      2.00000
     26      -8.6993      2.00000
     27      -8.6809      2.00000
     28      -8.5793      2.00000
     29      -8.4966      2.00000
     30      -8.4898      2.00000
     31      -8.4825      2.00000
     32      -8.4329      2.00000
     33      -8.4179      2.00000
     34      -8.3426      2.00000
     35      -8.3159      2.00000
     36      -8.2725      2.00000
     37      -5.0402      2.00000
     38      -4.8213      2.00000
     39      -4.2954      2.00000
     40      -4.0641      2.00000
     41      -3.8264      2.00000
     42      -3.7525      2.00000
     43      -2.7622      2.00000
     44      -2.7269      2.00000
     45      -2.7099      2.00000
     46      -2.6374      2.00000
     47      -2.5634      2.00000
     48      -2.4055      2.00000
     49      -2.3305      2.00000
     50      -2.2507      2.00000
     51      -1.8116      2.00682
     52      -1.8109      2.00691
     53      -1.5884      2.06737
     54      -1.5697      2.05614
     55       0.5680     -0.00000
     56       1.3881     -0.00000
     57       1.8451     -0.00000
     58       1.9032     -0.00000
     59       2.0505     -0.00000
     60       2.1814     -0.00000
     61       2.8465     -0.00000
     62       2.9948     -0.00000
     63       3.7148     -0.00000
     64       3.8559     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4308      2.00000
      2     -13.3359      2.00000
      3     -13.2359      2.00000
      4     -13.2126      2.00000
      5     -12.7730      2.00000
      6     -12.3349      2.00000
      7      -9.2891      2.00000
      8      -9.1930      2.00000
      9      -9.1855      2.00000
     10      -9.1151      2.00000
     11      -9.0686      2.00000
     12      -9.0609      2.00000
     13      -9.0337      2.00000
     14      -9.0232      2.00000
     15      -9.0122      2.00000
     16      -8.9967      2.00000
     17      -8.9669      2.00000
     18      -8.9488      2.00000
     19      -8.9296      2.00000
     20      -8.9049      2.00000
     21      -8.8283      2.00000
     22      -8.8090      2.00000
     23      -8.7472      2.00000
     24      -8.7241      2.00000
     25      -8.7034      2.00000
     26      -8.6966      2.00000
     27      -8.6155      2.00000
     28      -8.5607      2.00000
     29      -8.4847      2.00000
     30      -8.4718      2.00000
     31      -8.4491      2.00000
     32      -8.4249      2.00000
     33      -8.3931      2.00000
     34      -8.3573      2.00000
     35      -8.2640      2.00000
     36      -8.2186      2.00000
     37      -5.0425      2.00000
     38      -4.8331      2.00000
     39      -4.4491      2.00000
     40      -4.2068      2.00000
     41      -4.0366      2.00000
     42      -3.9293      2.00000
     43      -3.1981      2.00000
     44      -3.1266      2.00000
     45      -2.7499      2.00000
     46      -2.6869      2.00000
     47      -2.6074      2.00000
     48      -2.5918      2.00000
     49      -2.5085      2.00000
     50      -2.3718      2.00000
     51      -2.2450      2.00000
     52      -2.0600      2.00001
     53      -1.8584      2.00259
     54      -1.5787      2.06265
     55       0.7680     -0.00000
     56       1.8105     -0.00000
     57       2.1806     -0.00000
     58       2.3255     -0.00000
     59       2.4411     -0.00000
     60       2.5592     -0.00000
     61       2.9855     -0.00000
     62       3.3427     -0.00000
     63       3.9074     -0.00000
     64       3.9647     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3603      2.00000
      2     -13.2491      2.00000
      3     -13.1788      2.00000
      4     -13.1608      2.00000
      5     -12.7116      2.00000
      6     -12.2747      2.00000
      7      -9.2160      2.00000
      8      -9.1401      2.00000
      9      -9.1207      2.00000
     10      -9.1129      2.00000
     11      -9.0720      2.00000
     12      -9.0459      2.00000
     13      -9.0227      2.00000
     14      -9.0018      2.00000
     15      -8.9815      2.00000
     16      -8.9498      2.00000
     17      -8.9416      2.00000
     18      -8.9054      2.00000
     19      -8.8554      2.00000
     20      -8.8429      2.00000
     21      -8.8232      2.00000
     22      -8.7969      2.00000
     23      -8.7454      2.00000
     24      -8.7240      2.00000
     25      -8.6657      2.00000
     26      -8.6477      2.00000
     27      -8.5095      2.00000
     28      -8.4930      2.00000
     29      -8.4582      2.00000
     30      -8.4360      2.00000
     31      -8.4145      2.00000
     32      -8.3598      2.00000
     33      -8.3424      2.00000
     34      -8.3121      2.00000
     35      -8.1603      2.00000
     36      -8.1234      2.00000
     37      -5.2340      2.00000
     38      -5.0813      2.00000
     39      -4.9686      2.00000
     40      -4.8470      2.00000
     41      -4.6674      2.00000
     42      -4.5628      2.00000
     43      -3.4761      2.00000
     44      -3.2572      2.00000
     45      -2.9126      2.00000
     46      -2.8205      2.00000
     47      -2.6757      2.00000
     48      -2.6452      2.00000
     49      -2.5746      2.00000
     50      -2.5231      2.00000
     51      -2.4662      2.00000
     52      -2.3852      2.00000
     53      -2.0819      2.00000
     54      -1.6499      2.06108
     55       0.9312     -0.00000
     56       2.0988     -0.00000
     57       2.1520     -0.00000
     58       2.2221     -0.00000
     59       2.5695     -0.00000
     60       2.6521     -0.00000
     61       3.0578     -0.00000
     62       3.3818     -0.00000
     63       3.8212     -0.00000
     64       4.0297     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3249      2.00000
      2     -13.2029      2.00000
      3     -13.1501      2.00000
      4     -13.1379      2.00000
      5     -12.6810      2.00000
      6     -12.2449      2.00000
      7      -9.1650      2.00000
      8      -9.1518      2.00000
      9      -9.1235      2.00000
     10      -9.0709      2.00000
     11      -9.0618      2.00000
     12      -9.0420      2.00000
     13      -9.0206      2.00000
     14      -8.9942      2.00000
     15      -8.9586      2.00000
     16      -8.9579      2.00000
     17      -8.9021      2.00000
     18      -8.8954      2.00000
     19      -8.8352      2.00000
     20      -8.7936      2.00000
     21      -8.7891      2.00000
     22      -8.7628      2.00000
     23      -8.7555      2.00000
     24      -8.7157      2.00000
     25      -8.6431      2.00000
     26      -8.6146      2.00000
     27      -8.5013      2.00000
     28      -8.4592      2.00000
     29      -8.4248      2.00000
     30      -8.3944      2.00000
     31      -8.3738      2.00000
     32      -8.3203      2.00000
     33      -8.2748      2.00000
     34      -8.2243      2.00000
     35      -8.1265      2.00000
     36      -8.1015      2.00000
     37      -5.3872      2.00000
     38      -5.3262      2.00000
     39      -5.2770      2.00000
     40      -5.2276      2.00000
     41      -5.1548      2.00000
     42      -4.8971      2.00000
     43      -3.2599      2.00000
     44      -3.0644      2.00000
     45      -2.9370      2.00000
     46      -2.9269      2.00000
     47      -2.7324      2.00000
     48      -2.6615      2.00000
     49      -2.5920      2.00000
     50      -2.5652      2.00000
     51      -2.5481      2.00000
     52      -2.4116      2.00000
     53      -2.2460      2.00000
     54      -1.6887      2.04371
     55       0.9459     -0.00000
     56       1.9450     -0.00000
     57       2.0913     -0.00000
     58       2.1002     -0.00000
     59       2.4345     -0.00000
     60       2.4839     -0.00000
     61       3.2035     -0.00000
     62       3.2480     -0.00000
     63       3.7363     -0.00000
     64       3.9820     -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
-19.812   0.000  -0.000   0.019  -0.000 -19.793   0.000  -0.000
  0.000 -19.864   0.011   0.000  -0.016   0.000 -19.844   0.010
 -0.000   0.011 -19.888   0.000   0.004  -0.000   0.010 -19.867
  0.019   0.000   0.000 -19.870   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.810  -0.000  -0.016   0.004
-19.793   0.000  -0.000   0.018  -0.000 -19.755   0.000  -0.000
  0.000 -19.844   0.010   0.000  -0.016   0.000 -19.805   0.010
 -0.000   0.010 -19.867   0.000   0.004  -0.000   0.010 -19.827
  0.018   0.000   0.000 -19.849   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.791  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.027  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.672   0.000  -0.000   1.016   0.000  -1.525  -0.000   0.000  -0.973  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.911   0.095   0.000   0.326  -0.000  -0.794  -0.079  -0.000  -0.307  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.095   2.666   0.000   0.324   0.000  -0.079  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.016   0.000   0.000   3.866   0.000  -0.975  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.326   0.324   0.000   4.714  -0.000  -0.306  -0.304  -0.000  -2.529  -0.144   0.098  -0.494  -0.209  -0.000   0.019
 -1.525  -0.000   0.000  -0.975  -0.000   1.379   0.000  -0.000   0.932   0.000   0.000  -0.000   0.000   0.000   0.338  -0.000
 -0.000  -0.794  -0.079  -0.000  -0.306   0.000   0.679   0.064   0.000   0.289   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.598  -0.000  -0.304  -0.000   0.064   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.973  -0.000  -0.000  -1.732  -0.000   0.932   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.307  -0.305  -0.000  -2.529   0.000   0.289   0.285   0.000   2.346   0.136  -0.091   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.144   0.000   0.446  -0.670   0.000   0.136   2.642  -0.668  -0.081   0.222   0.000   0.035
  0.000   0.102  -0.107   0.000   0.098  -0.000  -0.135   0.168  -0.000  -0.091  -0.668   0.212   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.494   0.000   0.145   0.125   0.000   0.526  -0.081   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.338   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.019  -0.000  -0.016  -0.028  -0.000  -0.089   0.035  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.071  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0187: real time      0.0187
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0946: real time      0.0946
    STRESS:  cpu time      0.2311: real time      0.2311
    FORCOR:  cpu time      0.0073: real time      0.0073
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5881.22763  5792.68650-10496.54974    -0.07305   -39.32515     0.01481
  Hartree  8628.89919  8578.22494 -6764.28298    -0.03353   -19.68703     0.00790
  E(xc)    -506.37529  -506.57059  -508.09273    -0.00018    -0.11110     0.00003
  Local  -15674.00200-15537.23814 16085.24067     0.10360    56.32572    -0.02233
  n-local   -77.89333   -78.86576   -82.04842    -0.00090     0.05156     0.00014
  augment    90.15600    89.87766    87.86250     0.00072    -0.17540    -0.00018
  Kinetic  1380.32933  1383.16195  1398.83069     0.00240     3.02601    -0.00055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00587    -2.07085    -2.38743    -0.00094     0.10461    -0.00017
  in kB      -3.26588    -6.72371    -7.75158    -0.00306     0.33965    -0.00057
  external pressure =       -5.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.736E-02 -.403E+02 0.114E+04   -.721E-02 0.357E+02 -.114E+04   -.120E-02 0.381E+01 -.457E+01   0.101E-05 0.175E-02 0.646E-02
   -.132E-01 0.938E+00 0.177E+03   0.131E-01 -.140E+01 -.176E+03   -.431E-03 0.482E+00 -.959E+00   0.828E-05 0.464E-02 0.288E-02
   -.808E-02 0.581E+02 -.841E+03   0.800E-02 -.574E+02 0.843E+03   -.510E-03 -.794E+00 -.162E+01   0.539E-05 -.151E-01 -.155E-01
   -.548E-02 0.837E+01 0.829E+03   0.533E-02 -.641E+01 -.831E+03   -.559E-03 -.145E+01 0.143E+01   -.301E-05 -.123E-02 0.522E-02
   -.835E-02 -.143E+02 -.145E+03   0.846E-02 0.145E+02 0.144E+03   -.474E-04 -.103E-01 0.110E+01   -.185E-05 -.703E-02 -.665E-02
   -.114E-01 -.727E+02 -.109E+04   0.114E-01 0.701E+02 0.109E+04   -.454E-03 0.246E+01 0.981E+00   -.557E-05 0.182E-01 0.168E-01
   0.599E-02 0.329E+02 0.601E+03   -.626E-02 -.355E+02 -.605E+03   0.116E-03 0.289E+01 0.380E+01   0.186E-06 -.607E-03 0.509E-02
   0.113E-01 0.576E-02 0.909E+02   -.121E-01 -.331E+00 -.918E+02   0.418E-03 0.268E+00 0.842E+00   -.137E-04 -.113E-01 -.543E-02
   0.747E-02 -.477E+02 -.447E+03   -.796E-02 0.495E+02 0.447E+03   -.849E-04 -.193E+01 -.129E+00   -.195E-04 0.126E-01 -.258E-01
   -.597E-02 -.681E+01 0.405E+03   0.617E-02 0.694E+01 -.404E+03   0.131E-03 0.259E-01 -.144E+01   -.756E-06 0.180E-02 -.239E-02
   0.674E-02 0.930E+01 -.676E+02   -.713E-02 -.955E+01 0.681E+02   -.138E-03 0.265E+00 -.322E+00   -.289E-04 0.507E-02 0.221E-01
   0.113E-01 0.635E+02 -.649E+03   -.118E-01 -.661E+02 0.654E+03   0.302E-03 0.272E+01 -.507E+01   -.323E-04 -.630E-02 0.685E-02
 -----------------------------------------------------------------------------------------------
   -.236E-02 -.873E+01 0.595E+01   -.289E-13 0.000E+00 -.682E-12   -.246E-02 0.874E+01 -.596E+01   -.908E-04 0.241E-02 0.968E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000640     -0.880814      0.915620
      2.22726      5.08875      4.14194        -0.000049      0.019564     -0.017351
      0.12399      5.28980      7.83298        -0.000176     -0.027115     -0.052604
      2.22726      1.70963      1.66682        -0.000311      0.507528     -0.168948
      0.12395      1.70519      5.32933         0.000468      0.119957      0.204166
      2.22728      1.49023      8.57875        -0.000083     -0.143238     -0.098385
      0.12405      2.55350      0.45258         0.000252      0.290173     -0.187481
      2.22730      2.54533      4.17060         0.000008     -0.069353     -0.073817
      0.12412      2.65899      7.86816        -0.000191     -0.101321     -0.307986
      2.22726      5.97495      1.66682         0.000732      0.155416     -0.463903
      0.12412      5.97941      5.28554        -0.000143      0.020439      0.164036
      2.22732      5.93226      9.07706         0.000133      0.108765      0.086652
 -----------------------------------------------------------------------------------
    total drift:                               -0.004910      0.007305     -0.002237


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.25675283 eV

  energy  without entropy=      -35.27903261  energy(sigma->0) =      -35.26417943
 
 d Force = 0.4266518E-01[ 0.324E-01, 0.529E-01]  d Energy = 0.4300533E-01-0.340E-03
 d Force =-0.3968282E+02[-0.400E+02,-0.394E+02]  d Ewald  =-0.3968054E+02-0.228E-02


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -1.00587     -0.00094     -0.00017
     -0.00094     -2.07085      0.10461
     -0.00017      0.10461     -2.38743
  FORCES: max atom, RMS     0.324224    0.145058
  FORCE total and by dimension    0.502494    0.307986
  Stress total and by dimension    3.319923    2.387427
 Conjugate gradient step on ions:
 trial-energy change:   -0.043005  1 .order   -0.042665   -0.052921   -0.032409
  (g-gl).g = 0.254E-01      g.g   = 0.294E-01  gl.gl    = 0.854E-01
 g(Force)  = 0.294E-01   g(Stress)= 0.000E+00 ortho     =-0.767E-03
 gamma     =   0.29774
 trial     =   1.81299
 opt step  =   4.14646  (harmonic =   4.67746) maximal distance =0.08090811
 next E    =   -35.278335   (d E  =  -0.06459)


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


    WAVPRE:  cpu time      0.0019: real time      0.0142
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0433: real time      0.0448
     LOOP+:  cpu time      4.5154: real time      4.5848


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


    POTLOK:  cpu time      0.0072: real time      0.0077
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5081: real time      0.5084
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5361: real time      0.5369

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4301022E-01  (-0.7373147E+01)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7845919 magnetization 

 Broyden mixing:
  rms(total) = 0.20285E+00    rms(broyden)= 0.20284E+00
  rms(prec ) = 0.20490E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10495.33761121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60844049
  PAW double counting   =     10814.40227656   -10587.15197768
  entropy T*S    EENTRO =         0.02200581
  eigenvalues    EBANDS =      -798.71721955
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.21373731 eV

  energy without entropy =      -35.23574311  energy(sigma->0) =      -35.22107257


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0191
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5867: real time      0.5881
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6159: real time      0.6281

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.6751792E-01  (-0.7678570E-01)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7605897 magnetization 

 Broyden mixing:
  rms(total) = 0.69688E-01    rms(broyden)= 0.69681E-01
  rms(prec ) = 0.71497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  0.7812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10495.35296241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60275464
  PAW double counting   =     10836.65221777   -10609.49430480
  entropy T*S    EENTRO =         0.02153293
  eigenvalues    EBANDS =      -798.67084165
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28125523 eV

  energy without entropy =      -35.30278816  energy(sigma->0) =      -35.28843287


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0097: real time      0.0194
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5764: real time      0.5767
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6069: real time      0.6168

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.1389189E-02  (-0.1115884E-02)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7640306 magnetization 

 Broyden mixing:
  rms(total) = 0.53897E-01    rms(broyden)= 0.53896E-01
  rms(prec ) = 0.54801E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1348
  1.1348  1.1348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10495.08448864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60286680
  PAW double counting   =     10827.95608078   -10600.74287695
  entropy T*S    EENTRO =         0.02146775
  eigenvalues    EBANDS =      -798.99326407
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27986604 eV

  energy without entropy =      -35.30133379  energy(sigma->0) =      -35.28702196


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0194
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.6026: real time      0.6041
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6320: real time      0.6449

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.9443293E-03  (-0.2554326E-03)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7642474 magnetization 

 Broyden mixing:
  rms(total) = 0.26700E-01    rms(broyden)= 0.26700E-01
  rms(prec ) = 0.26990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3762
  2.1312  1.1492  0.8481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.98160146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60470954
  PAW double counting   =     10815.81665709   -10588.57432563
  entropy T*S    EENTRO =         0.02143054
  eigenvalues    EBANDS =      -799.12614007
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27892171 eV

  energy without entropy =      -35.30035225  energy(sigma->0) =      -35.28606522


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5825: real time      0.5843
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6119: real time      0.6251

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.1489682E-04  (-0.1166262E-03)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7646829 magnetization 

 Broyden mixing:
  rms(total) = 0.59464E-02    rms(broyden)= 0.59463E-02
  rms(prec ) = 0.61988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3410
  2.4746  0.8917  0.9989  0.9989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.83198264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60305052
  PAW double counting   =     10806.84719272   -10579.57729409
  entropy T*S    EENTRO =         0.02133302
  eigenvalues    EBANDS =      -799.30155462
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27890681 eV

  energy without entropy =      -35.30023983  energy(sigma->0) =      -35.28601782


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0089: real time      0.0189
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5624: real time      0.5625
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5924: real time      0.6024

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.3851787E-04  (-0.1632630E-04)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7649164 magnetization 

 Broyden mixing:
  rms(total) = 0.63072E-02    rms(broyden)= 0.63071E-02
  rms(prec ) = 0.64351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2502
  2.4329  1.0504  1.0504  0.8587  0.8587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.74868061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60210288
  PAW double counting   =     10805.43228389   -10578.15389303
  entropy T*S    EENTRO =         0.02130063
  eigenvalues    EBANDS =      -799.39240738
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27894533 eV

  energy without entropy =      -35.30024596  energy(sigma->0) =      -35.28604554


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




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


    POTLOK:  cpu time      0.0084: real time      0.0181
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4974: real time      0.4990
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5269: real time      0.5382

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1525451E-04  (-0.1703445E-05)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7648655 magnetization 

 Broyden mixing:
  rms(total) = 0.39196E-02    rms(broyden)= 0.39196E-02
  rms(prec ) = 0.40212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4197
  2.6487  1.4542  1.4542  1.0551  1.0551  0.8509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.70928915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60157540
  PAW double counting   =     10805.55371013   -10578.27464117
  entropy T*S    EENTRO =         0.02130368
  eigenvalues    EBANDS =      -799.43196777
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27896059 eV

  energy without entropy =      -35.30026427  energy(sigma->0) =      -35.28606181


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0088: real time      0.0177
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5096: real time      0.5096
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5396: real time      0.5485

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5080545E-04  (-0.3004856E-05)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7649027 magnetization 

 Broyden mixing:
  rms(total) = 0.11104E-02    rms(broyden)= 0.11104E-02
  rms(prec ) = 0.11943E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3426
  2.6520  1.7097  0.8177  1.0543  1.0543  1.1040  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.60853739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60045562
  PAW double counting   =     10805.32145234   -10578.03996611
  entropy T*S    EENTRO =         0.02129998
  eigenvalues    EBANDS =      -799.53406411
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27901139 eV

  energy without entropy =      -35.30031137  energy(sigma->0) =      -35.28611138


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0188
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4560: real time      0.4576
       DOS:  cpu time      0.0010: real time      0.0012
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4854: real time      0.4980

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2001077E-04  (-0.4676967E-06)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7648552 magnetization 

 Broyden mixing:
  rms(total) = 0.67358E-03    rms(broyden)= 0.67358E-03
  rms(prec ) = 0.76286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2827
  2.6247  1.8511  0.9062  0.9062  1.1661  1.1661  0.7349  0.9064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.57693101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60024493
  PAW double counting   =     10805.37676794   -10578.09551018
  entropy T*S    EENTRO =         0.02129695
  eigenvalues    EBANDS =      -799.56524832
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27903140 eV

  energy without entropy =      -35.30032835  energy(sigma->0) =      -35.28613039


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0188
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4385: real time      0.4385
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4681: real time      0.4785

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1206093E-04  (-0.1208719E-06)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7648556 magnetization 

 Broyden mixing:
  rms(total) = 0.55088E-03    rms(broyden)= 0.55088E-03
  rms(prec ) = 0.63454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3138
  2.5845  1.6963  1.4140  1.4140  1.0885  1.0885  0.8990  0.8990  0.7400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.55696662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.60009429
  PAW double counting   =     10805.42365510   -10578.14255064
  entropy T*S    EENTRO =         0.02129557
  eigenvalues    EBANDS =      -799.58491945
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27904346 eV

  energy without entropy =      -35.30033904  energy(sigma->0) =      -35.28614199


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0086: real time      0.0203
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4681: real time      0.4695
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4980: real time      0.5112

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2247824E-04  (-0.1971621E-06)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7648419 magnetization 

 Broyden mixing:
  rms(total) = 0.16938E-03    rms(broyden)= 0.16938E-03
  rms(prec ) = 0.29515E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  2.7689  2.5111  1.6483  1.6483  1.0695  1.0695  1.0301  0.9337  0.9337  0.6575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.51929830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.59984012
  PAW double counting   =     10805.48608467   -10578.20529861
  entropy T*S    EENTRO =         0.02129412
  eigenvalues    EBANDS =      -799.62203622
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27906594 eV

  energy without entropy =      -35.30036006  energy(sigma->0) =      -35.28616398


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0086: real time      0.0209
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4638: real time      0.4641
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.4936: real time      0.5062

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3150339E-04  (-0.6954498E-06)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7648363 magnetization 

 Broyden mixing:
  rms(total) = 0.35065E-03    rms(broyden)= 0.35065E-03
  rms(prec ) = 0.36989E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.9106  2.5619  1.5877  1.5877  1.2280  1.2280  1.0664  0.8931  0.8931  0.8861
  0.6777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.43904159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.59924300
  PAW double counting   =     10805.55281864   -10578.27231127
  entropy T*S    EENTRO =         0.02129212
  eigenvalues    EBANDS =      -799.70144663
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27909744 eV

  energy without entropy =      -35.30038957  energy(sigma->0) =      -35.28619482


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0196
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4378: real time      0.4392
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4487: real time      0.4613

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2808916E-05  (-0.4813913E-07)
 number of electron     107.9999880 magnetization 
 augmentation part       29.7648363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1229.35073519
  -Hartree energ DENC   =    -10494.42202274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.59908777
  PAW double counting   =     10805.54875662   -10578.26816995
  entropy T*S    EENTRO =         0.02129310
  eigenvalues    EBANDS =      -799.71839334
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27910025 eV

  energy without entropy =      -35.30039336  energy(sigma->0) =      -35.28619795


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4687       2 -42.1281       3 -41.8529       4 -41.7187       5 -42.0641
       6 -42.3228       7 -91.1671       8 -91.8226       9 -92.0477      10 -92.1677
      11 -91.9149      12 -91.4945
 
 
 
 E-fermi :  -1.3470     XC(G=0):  -6.2832     alpha+bet : -4.2771

 Fermi energy:        -1.3470226183

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5523      2.00000
      2     -13.4654      2.00000
      3     -13.2780      2.00000
      4     -13.1049      2.00000
      5     -12.8185      2.00000
      6     -12.3506      2.00000
      7      -9.3210      2.00000
      8      -9.2533      2.00000
      9      -9.2316      2.00000
     10      -9.1238      2.00000
     11      -9.1110      2.00000
     12      -9.0804      2.00000
     13      -9.0649      2.00000
     14      -9.0579      2.00000
     15      -9.0462      2.00000
     16      -9.0275      2.00000
     17      -8.9919      2.00000
     18      -8.9901      2.00000
     19      -8.9066      2.00000
     20      -8.9045      2.00000
     21      -8.8352      2.00000
     22      -8.7707      2.00000
     23      -8.7455      2.00000
     24      -8.7324      2.00000
     25      -8.7049      2.00000
     26      -8.6833      2.00000
     27      -8.6453      2.00000
     28      -8.5563      2.00000
     29      -8.5288      2.00000
     30      -8.4564      2.00000
     31      -8.4073      2.00000
     32      -8.3993      2.00000
     33      -8.3229      2.00000
     34      -8.2909      2.00000
     35      -8.1914      2.00000
     36      -8.1488      2.00000
     37      -5.5178      2.00000
     38      -5.1071      2.00000
     39      -5.0409      2.00000
     40      -4.2384      2.00000
     41      -4.0570      2.00000
     42      -3.5774      2.00000
     43      -3.1027      2.00000
     44      -3.0017      2.00000
     45      -2.7710      2.00000
     46      -2.4066      2.00000
     47      -2.3036      2.00000
     48      -2.0930      2.00000
     49      -1.9826      2.00007
     50      -1.9208      2.00038
     51      -1.7268      2.02186
     52      -1.5509      2.05401
     53      -1.5404      2.04268
     54      -1.3494      1.02046
     55      -0.3385     -0.00000
     56       0.4911     -0.00000
     57       1.4703     -0.00000
     58       1.7138     -0.00000
     59       2.3158     -0.00000
     60       2.4056     -0.00000
     61       2.8822     -0.00000
     62       3.1547     -0.00000
     63       3.7148     -0.00000
     64       4.1739      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5021      2.00000
      2     -13.4263      2.00000
      3     -13.2431      2.00000
      4     -13.0892      2.00000
      5     -12.8000      2.00000
      6     -12.3246      2.00000
      7      -9.2929      2.00000
      8      -9.2288      2.00000
      9      -9.1930      2.00000
     10      -9.1105      2.00000
     11      -9.0756      2.00000
     12      -9.0743      2.00000
     13      -9.0629      2.00000
     14      -9.0546      2.00000
     15      -9.0270      2.00000
     16      -9.0119      2.00000
     17      -8.9922      2.00000
     18      -8.9711      2.00000
     19      -8.9113      2.00000
     20      -8.8688      2.00000
     21      -8.8190      2.00000
     22      -8.7719      2.00000
     23      -8.7453      2.00000
     24      -8.7373      2.00000
     25      -8.6860      2.00000
     26      -8.6774      2.00000
     27      -8.6417      2.00000
     28      -8.5435      2.00000
     29      -8.5179      2.00000
     30      -8.4806      2.00000
     31      -8.3850      2.00000
     32      -8.3575      2.00000
     33      -8.3319      2.00000
     34      -8.2351      2.00000
     35      -8.1619      2.00000
     36      -8.1088      2.00000
     37      -5.4026      2.00000
     38      -5.0289      2.00000
     39      -4.9744      2.00000
     40      -4.2807      2.00000
     41      -4.0449      2.00000
     42      -3.6361      2.00000
     43      -3.5833      2.00000
     44      -3.3164      2.00000
     45      -3.1211      2.00000
     46      -3.0392      2.00000
     47      -2.5790      2.00000
     48      -2.4363      2.00000
     49      -2.3152      2.00000
     50      -2.0472      2.00001
     51      -1.9325      2.00028
     52      -1.8633      2.00160
     53      -1.8065      2.00546
     54      -1.5040      1.97212
     55       0.2099     -0.00000
     56       0.9732     -0.00000
     57       1.8511     -0.00000
     58       2.2640     -0.00000
     59       2.7968     -0.00000
     60       2.9735     -0.00000
     61       3.0940     -0.00000
     62       3.4358     -0.00000
     63       3.7965     -0.00000
     64       4.1732      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4019      2.00000
      2     -13.3428      2.00000
      3     -13.1678      2.00000
      4     -13.0665      2.00000
      5     -12.7630      2.00000
      6     -12.2721      2.00000
      7      -9.2171      2.00000
      8      -9.1582      2.00000
      9      -9.1354      2.00000
     10      -9.1158      2.00000
     11      -9.0733      2.00000
     12      -9.0573      2.00000
     13      -9.0476      2.00000
     14      -9.0072      2.00000
     15      -8.9912      2.00000
     16      -8.9733      2.00000
     17      -8.9535      2.00000
     18      -8.9090      2.00000
     19      -8.8905      2.00000
     20      -8.8348      2.00000
     21      -8.7988      2.00000
     22      -8.7721      2.00000
     23      -8.7400      2.00000
     24      -8.6971      2.00000
     25      -8.6847      2.00000
     26      -8.6431      2.00000
     27      -8.5715      2.00000
     28      -8.5304      2.00000
     29      -8.4816      2.00000
     30      -8.4569      2.00000
     31      -8.3859      2.00000
     32      -8.3402      2.00000
     33      -8.2372      2.00000
     34      -8.1411      2.00000
     35      -8.1219      2.00000
     36      -8.0765      2.00000
     37      -5.2002      2.00000
     38      -5.0753      2.00000
     39      -4.9274      2.00000
     40      -4.6746      2.00000
     41      -4.4250      2.00000
     42      -4.0938      2.00000
     43      -3.9409      2.00000
     44      -3.7551      2.00000
     45      -3.6386      2.00000
     46      -3.3252      2.00000
     47      -3.1899      2.00000
     48      -2.7786      2.00000
     49      -2.6701      2.00000
     50      -2.4724      2.00000
     51      -2.3178      2.00000
     52      -2.1473      2.00000
     53      -2.0669      2.00000
     54      -1.5986      2.07060
     55       0.6956     -0.00000
     56       1.7446     -0.00000
     57       2.1086     -0.00000
     58       2.6434     -0.00000
     59       2.7704     -0.00000
     60       3.0391     -0.00000
     61       3.1289     -0.00000
     62       3.6713     -0.00000
     63       3.9699     -0.00000
     64       4.3036      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3543      2.00000
      2     -13.2954      2.00000
      3     -13.1208      2.00000
      4     -13.0669      2.00000
      5     -12.7446      2.00000
      6     -12.2457      2.00000
      7      -9.1695      2.00000
      8      -9.1423      2.00000
      9      -9.1106      2.00000
     10      -9.1059      2.00000
     11      -9.0758      2.00000
     12      -9.0709      2.00000
     13      -9.0176      2.00000
     14      -9.0030      2.00000
     15      -8.9741      2.00000
     16      -8.9463      2.00000
     17      -8.9147      2.00000
     18      -8.8977      2.00000
     19      -8.8553      2.00000
     20      -8.8454      2.00000
     21      -8.7667      2.00000
     22      -8.7576      2.00000
     23      -8.7175      2.00000
     24      -8.7132      2.00000
     25      -8.6300      2.00000
     26      -8.6004      2.00000
     27      -8.5443      2.00000
     28      -8.5342      2.00000
     29      -8.4095      2.00000
     30      -8.3971      2.00000
     31      -8.3923      2.00000
     32      -8.2831      2.00000
     33      -8.2041      2.00000
     34      -8.1906      2.00000
     35      -8.1096      2.00000
     36      -8.0814      2.00000
     37      -5.2138      2.00000
     38      -5.1710      2.00000
     39      -5.0638      2.00000
     40      -5.0021      2.00000
     41      -4.5752      2.00000
     42      -4.4552      2.00000
     43      -3.9703      2.00000
     44      -3.7987      2.00000
     45      -3.6123      2.00000
     46      -3.5091      2.00000
     47      -3.0683      2.00000
     48      -2.9666      2.00000
     49      -2.8295      2.00000
     50      -2.7182      2.00000
     51      -2.4344      2.00000
     52      -2.3904      2.00000
     53      -2.2001      2.00000
     54      -1.6434      2.05691
     55       0.8247     -0.00000
     56       2.0954     -0.00000
     57       2.3779     -0.00000
     58       2.3861     -0.00000
     59       2.7306     -0.00000
     60       2.8122     -0.00000
     61       3.0803     -0.00000
     62       3.6809     -0.00000
     63       4.0945     -0.00000
     64       4.4702      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5150      2.00000
      2     -13.4467      2.00000
      3     -13.2645      2.00000
      4     -13.1374      2.00000
      5     -12.8345      2.00000
      6     -12.3515      2.00000
      7      -9.3204      2.00000
      8      -9.2446      2.00000
      9      -9.2331      2.00000
     10      -9.1242      2.00000
     11      -9.1119      2.00000
     12      -9.0719      2.00000
     13      -9.0577      2.00000
     14      -9.0501      2.00000
     15      -9.0389      2.00000
     16      -9.0293      2.00000
     17      -8.9945      2.00000
     18      -8.9891      2.00000
     19      -8.9271      2.00000
     20      -8.9128      2.00000
     21      -8.8441      2.00000
     22      -8.7634      2.00000
     23      -8.7413      2.00000
     24      -8.7229      2.00000
     25      -8.7104      2.00000
     26      -8.6974      2.00000
     27      -8.6525      2.00000
     28      -8.5593      2.00000
     29      -8.5320      2.00000
     30      -8.4652      2.00000
     31      -8.4442      2.00000
     32      -8.4055      2.00000
     33      -8.3925      2.00000
     34      -8.3247      2.00000
     35      -8.3003      2.00000
     36      -8.2046      2.00000
     37      -5.2147      2.00000
     38      -4.9578      2.00000
     39      -4.8448      2.00000
     40      -4.3886      2.00000
     41      -3.7478      2.00000
     42      -3.4128      2.00000
     43      -3.1451      2.00000
     44      -2.9712      2.00000
     45      -2.6840      2.00000
     46      -2.6471      2.00000
     47      -2.3333      2.00000
     48      -2.2621      2.00000
     49      -2.1241      2.00000
     50      -2.0123      2.00003
     51      -1.8576      2.00182
     52      -1.6660      2.04659
     53      -1.5528      2.05571
     54      -1.4481      1.74583
     55       0.2085     -0.00000
     56       0.8569     -0.00000
     57       1.5057     -0.00000
     58       1.7503     -0.00000
     59       2.2224     -0.00000
     60       2.3785     -0.00000
     61       2.8582     -0.00000
     62       2.9927     -0.00000
     63       3.9394     -0.00000
     64       4.1189      0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4713      2.00000
      2     -13.4084      2.00000
      3     -13.2325      2.00000
      4     -13.1164      2.00000
      5     -12.8111      2.00000
      6     -12.3234      2.00000
      7      -9.2927      2.00000
      8      -9.2218      2.00000
      9      -9.1946      2.00000
     10      -9.1135      2.00000
     11      -9.0743      2.00000
     12      -9.0726      2.00000
     13      -9.0615      2.00000
     14      -9.0498      2.00000
     15      -9.0198      2.00000
     16      -9.0043      2.00000
     17      -8.9860      2.00000
     18      -8.9738      2.00000
     19      -8.9144      2.00000
     20      -8.8906      2.00000
     21      -8.8328      2.00000
     22      -8.7690      2.00000
     23      -8.7513      2.00000
     24      -8.7203      2.00000
     25      -8.7004      2.00000
     26      -8.6906      2.00000
     27      -8.6222      2.00000
     28      -8.5459      2.00000
     29      -8.5207      2.00000
     30      -8.4915      2.00000
     31      -8.4006      2.00000
     32      -8.3689      2.00000
     33      -8.3557      2.00000
     34      -8.3190      2.00000
     35      -8.2642      2.00000
     36      -8.1547      2.00000
     37      -5.1595      2.00000
     38      -4.9428      2.00000
     39      -4.8168      2.00000
     40      -4.4448      2.00000
     41      -3.9571      2.00000
     42      -3.4611      2.00000
     43      -3.3911      2.00000
     44      -3.2747      2.00000
     45      -3.1219      2.00000
     46      -2.9240      2.00000
     47      -2.8130      2.00000
     48      -2.5375      2.00000
     49      -2.3002      2.00000
     50      -2.0628      2.00001
     51      -2.0276      2.00002
     52      -1.9261      2.00033
     53      -1.8549      2.00194
     54      -1.5466      2.04982
     55       0.5027     -0.00000
     56       1.2747     -0.00000
     57       1.8902     -0.00000
     58       2.2913     -0.00000
     59       2.6112     -0.00000
     60       2.8032     -0.00000
     61       3.0848     -0.00000
     62       3.4625     -0.00000
     63       3.9985     -0.00000
     64       4.1893      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4713      2.00000
      2     -13.4084      2.00000
      3     -13.2325      2.00000
      4     -13.1164      2.00000
      5     -12.8111      2.00000
      6     -12.3234      2.00000
      7      -9.2927      2.00000
      8      -9.2218      2.00000
      9      -9.1946      2.00000
     10      -9.1135      2.00000
     11      -9.0743      2.00000
     12      -9.0726      2.00000
     13      -9.0615      2.00000
     14      -9.0498      2.00000
     15      -9.0198      2.00000
     16      -9.0043      2.00000
     17      -8.9860      2.00000
     18      -8.9738      2.00000
     19      -8.9144      2.00000
     20      -8.8906      2.00000
     21      -8.8328      2.00000
     22      -8.7690      2.00000
     23      -8.7513      2.00000
     24      -8.7203      2.00000
     25      -8.7004      2.00000
     26      -8.6906      2.00000
     27      -8.6222      2.00000
     28      -8.5459      2.00000
     29      -8.5207      2.00000
     30      -8.4915      2.00000
     31      -8.4006      2.00000
     32      -8.3689      2.00000
     33      -8.3557      2.00000
     34      -8.3190      2.00000
     35      -8.2642      2.00000
     36      -8.1547      2.00000
     37      -5.1595      2.00000
     38      -4.9428      2.00000
     39      -4.8168      2.00000
     40      -4.4448      2.00000
     41      -3.9571      2.00000
     42      -3.4611      2.00000
     43      -3.3911      2.00000
     44      -3.2747      2.00000
     45      -3.1220      2.00000
     46      -2.9240      2.00000
     47      -2.8131      2.00000
     48      -2.5375      2.00000
     49      -2.3001      2.00000
     50      -2.0628      2.00001
     51      -2.0276      2.00002
     52      -1.9261      2.00033
     53      -1.8549      2.00194
     54      -1.5466      2.04983
     55       0.5027     -0.00000
     56       1.2747     -0.00000
     57       1.8902     -0.00000
     58       2.2913     -0.00000
     59       2.6112     -0.00000
     60       2.8032     -0.00000
     61       3.0848     -0.00000
     62       3.4625     -0.00000
     63       3.9985     -0.00000
     64       4.1893      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3860      2.00000
      2     -13.3267      2.00000
      3     -13.1649      2.00000
      4     -13.0799      2.00000
      5     -12.7640      2.00000
      6     -12.2673      2.00000
      7      -9.2178      2.00000
      8      -9.1525      2.00000
      9      -9.1380      2.00000
     10      -9.1208      2.00000
     11      -9.0720      2.00000
     12      -9.0621      2.00000
     13      -9.0484      2.00000
     14      -9.0163      2.00000
     15      -8.9893      2.00000
     16      -8.9696      2.00000
     17      -8.9532      2.00000
     18      -8.9141      2.00000
     19      -8.8816      2.00000
     20      -8.8325      2.00000
     21      -8.8034      2.00000
     22      -8.7755      2.00000
     23      -8.7371      2.00000
     24      -8.7216      2.00000
     25      -8.6750      2.00000
     26      -8.6468      2.00000
     27      -8.5556      2.00000
     28      -8.5289      2.00000
     29      -8.4844      2.00000
     30      -8.4484      2.00000
     31      -8.3898      2.00000
     32      -8.3434      2.00000
     33      -8.2681      2.00000
     34      -8.2253      2.00000
     35      -8.1721      2.00000
     36      -8.0946      2.00000
     37      -5.1844      2.00000
     38      -5.1354      2.00000
     39      -4.9153      2.00000
     40      -4.8355      2.00000
     41      -4.6004      2.00000
     42      -4.2055      2.00000
     43      -3.7060      2.00000
     44      -3.5287      2.00000
     45      -3.3978      2.00000
     46      -3.0679      2.00000
     47      -2.9700      2.00000
     48      -2.8554      2.00000
     49      -2.5592      2.00000
     50      -2.3627      2.00000
     51      -2.2965      2.00000
     52      -2.2629      2.00000
     53      -2.1079      2.00000
     54      -1.6109      2.06850
     55       0.7752     -0.00000
     56       1.7829     -0.00000
     57       1.9767     -0.00000
     58       2.5714     -0.00000
     59       2.7731     -0.00000
     60       2.9070     -0.00000
     61       3.1774     -0.00000
     62       3.8543     -0.00000
     63       3.9530     -0.00000
     64       4.0652     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3860      2.00000
      2     -13.3267      2.00000
      3     -13.1649      2.00000
      4     -13.0799      2.00000
      5     -12.7640      2.00000
      6     -12.2673      2.00000
      7      -9.2178      2.00000
      8      -9.1525      2.00000
      9      -9.1380      2.00000
     10      -9.1208      2.00000
     11      -9.0720      2.00000
     12      -9.0621      2.00000
     13      -9.0484      2.00000
     14      -9.0163      2.00000
     15      -8.9893      2.00000
     16      -8.9695      2.00000
     17      -8.9532      2.00000
     18      -8.9141      2.00000
     19      -8.8816      2.00000
     20      -8.8325      2.00000
     21      -8.8034      2.00000
     22      -8.7755      2.00000
     23      -8.7371      2.00000
     24      -8.7216      2.00000
     25      -8.6750      2.00000
     26      -8.6468      2.00000
     27      -8.5556      2.00000
     28      -8.5289      2.00000
     29      -8.4844      2.00000
     30      -8.4484      2.00000
     31      -8.3898      2.00000
     32      -8.3434      2.00000
     33      -8.2681      2.00000
     34      -8.2253      2.00000
     35      -8.1721      2.00000
     36      -8.0946      2.00000
     37      -5.1843      2.00000
     38      -5.1354      2.00000
     39      -4.9153      2.00000
     40      -4.8356      2.00000
     41      -4.6004      2.00000
     42      -4.2055      2.00000
     43      -3.7060      2.00000
     44      -3.5287      2.00000
     45      -3.3978      2.00000
     46      -3.0679      2.00000
     47      -2.9700      2.00000
     48      -2.8554      2.00000
     49      -2.5592      2.00000
     50      -2.3627      2.00000
     51      -2.2965      2.00000
     52      -2.2629      2.00000
     53      -2.1079      2.00000
     54      -1.6109      2.06850
     55       0.7753     -0.00000
     56       1.7830     -0.00000
     57       1.9767     -0.00000
     58       2.5714     -0.00000
     59       2.7731     -0.00000
     60       2.9070     -0.00000
     61       3.1774     -0.00000
     62       3.8543     -0.00000
     63       3.9530     -0.00000
     64       4.0652     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3454      2.00000
      2     -13.2822      2.00000
      3     -13.1264      2.00000
      4     -13.0676      2.00000
      5     -12.7404      2.00000
      6     -12.2392      2.00000
      7      -9.1684      2.00000
      8      -9.1485      2.00000
      9      -9.1155      2.00000
     10      -9.1097      2.00000
     11      -9.0795      2.00000
     12      -9.0690      2.00000
     13      -9.0208      2.00000
     14      -9.0093      2.00000
     15      -8.9569      2.00000
     16      -8.9518      2.00000
     17      -8.9317      2.00000
     18      -8.9165      2.00000
     19      -8.8423      2.00000
     20      -8.8237      2.00000
     21      -8.7708      2.00000
     22      -8.7598      2.00000
     23      -8.7261      2.00000
     24      -8.7142      2.00000
     25      -8.6422      2.00000
     26      -8.6088      2.00000
     27      -8.5366      2.00000
     28      -8.5186      2.00000
     29      -8.4098      2.00000
     30      -8.3955      2.00000
     31      -8.3927      2.00000
     32      -8.2889      2.00000
     33      -8.2371      2.00000
     34      -8.2017      2.00000
     35      -8.1387      2.00000
     36      -8.0848      2.00000
     37      -5.3162      2.00000
     38      -5.3083      2.00000
     39      -5.1325      2.00000
     40      -5.1250      2.00000
     41      -4.8874      2.00000
     42      -4.6867      2.00000
     43      -3.4900      2.00000
     44      -3.4575      2.00000
     45      -3.3591      2.00000
     46      -3.3357      2.00000
     47      -2.8750      2.00000
     48      -2.7370      2.00000
     49      -2.6051      2.00000
     50      -2.5970      2.00000
     51      -2.5204      2.00000
     52      -2.4977      2.00000
     53      -2.2352      2.00000
     54      -1.6416      2.05770
     55       0.8396     -0.00000
     56       1.8490     -0.00000
     57       2.1247     -0.00000
     58       2.2787     -0.00000
     59       2.6302     -0.00000
     60       2.8521     -0.00000
     61       3.3033     -0.00000
     62       3.7764     -0.00000
     63       3.9289     -0.00000
     64       4.0407     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4730      2.00000
      2     -13.4222      2.00000
      3     -13.2497      2.00000
      4     -13.1802      2.00000
      5     -12.8520      2.00000
      6     -12.3524      2.00000
      7      -9.3199      2.00000
      8      -9.2356      2.00000
      9      -9.2345      2.00000
     10      -9.1273      2.00000
     11      -9.1059      2.00000
     12      -9.0679      2.00000
     13      -9.0606      2.00000
     14      -9.0464      2.00000
     15      -9.0212      2.00000
     16      -9.0037      2.00000
     17      -8.9952      2.00000
     18      -8.9854      2.00000
     19      -8.9593      2.00000
     20      -8.9229      2.00000
     21      -8.8215      2.00000
     22      -8.7983      2.00000
     23      -8.7509      2.00000
     24      -8.7378      2.00000
     25      -8.7147      2.00000
     26      -8.7020      2.00000
     27      -8.6609      2.00000
     28      -8.5625      2.00000
     29      -8.5250      2.00000
     30      -8.5196      2.00000
     31      -8.4837      2.00000
     32      -8.4737      2.00000
     33      -8.4156      2.00000
     34      -8.3284      2.00000
     35      -8.3265      2.00000
     36      -8.2632      2.00000
     37      -5.0939      2.00000
     38      -4.8622      2.00000
     39      -4.3637      2.00000
     40      -4.0664      2.00000
     41      -3.8302      2.00000
     42      -3.7661      2.00000
     43      -2.7617      2.00000
     44      -2.7182      2.00000
     45      -2.7106      2.00000
     46      -2.6584      2.00000
     47      -2.6029      2.00000
     48      -2.4030      2.00000
     49      -2.3318      2.00000
     50      -2.2071      2.00000
     51      -1.8565      2.00187
     52      -1.8231      2.00388
     53      -1.5681      2.06580
     54      -1.5473      2.05059
     55       0.5579     -0.00000
     56       1.3680     -0.00000
     57       1.8151     -0.00000
     58       1.8913     -0.00000
     59       2.0182     -0.00000
     60       2.1952     -0.00000
     61       2.8237     -0.00000
     62       2.9792     -0.00000
     63       3.7492     -0.00000
     64       3.8688     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4388      2.00000
      2     -13.3838      2.00000
      3     -13.2207      2.00000
      4     -13.1521      2.00000
      5     -12.8231      2.00000
      6     -12.3223      2.00000
      7      -9.2925      2.00000
      8      -9.2150      2.00000
      9      -9.1962      2.00000
     10      -9.1165      2.00000
     11      -9.0713      2.00000
     12      -9.0636      2.00000
     13      -9.0591      2.00000
     14      -9.0494      2.00000
     15      -9.0227      2.00000
     16      -8.9999      2.00000
     17      -8.9707      2.00000
     18      -8.9557      2.00000
     19      -8.9215      2.00000
     20      -8.9164      2.00000
     21      -8.8263      2.00000
     22      -8.8058      2.00000
     23      -8.7538      2.00000
     24      -8.7153      2.00000
     25      -8.7008      2.00000
     26      -8.6950      2.00000
     27      -8.6185      2.00000
     28      -8.5546      2.00000
     29      -8.5181      2.00000
     30      -8.4986      2.00000
     31      -8.4621      2.00000
     32      -8.4361      2.00000
     33      -8.3851      2.00000
     34      -8.3445      2.00000
     35      -8.2832      2.00000
     36      -8.2070      2.00000
     37      -5.0841      2.00000
     38      -4.8648      2.00000
     39      -4.5061      2.00000
     40      -4.2092      2.00000
     41      -4.0331      2.00000
     42      -3.9332      2.00000
     43      -3.1892      2.00000
     44      -3.1392      2.00000
     45      -2.7703      2.00000
     46      -2.6602      2.00000
     47      -2.6128      2.00000
     48      -2.5685      2.00000
     49      -2.5375      2.00000
     50      -2.3751      2.00000
     51      -2.2584      2.00000
     52      -2.0428      2.00001
     53      -1.9046      2.00058
     54      -1.5575      2.05949
     55       0.7613     -0.00000
     56       1.7940     -0.00000
     57       2.1537     -0.00000
     58       2.3275     -0.00000
     59       2.3949     -0.00000
     60       2.5820     -0.00000
     61       2.9224     -0.00000
     62       3.3411     -0.00000
     63       3.9010     -0.00000
     64       3.9693     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3704      2.00000
      2     -13.3065      2.00000
      3     -13.1625      2.00000
      4     -13.0962      2.00000
      5     -12.7651      2.00000
      6     -12.2623      2.00000
      7      -9.2190      2.00000
      8      -9.1474      2.00000
      9      -9.1424      2.00000
     10      -9.1234      2.00000
     11      -9.0719      2.00000
     12      -9.0672      2.00000
     13      -9.0480      2.00000
     14      -9.0239      2.00000
     15      -8.9897      2.00000
     16      -8.9645      2.00000
     17      -8.9438      2.00000
     18      -8.9364      2.00000
     19      -8.8503      2.00000
     20      -8.8320      2.00000
     21      -8.8221      2.00000
     22      -8.7816      2.00000
     23      -8.7442      2.00000
     24      -8.7203      2.00000
     25      -8.6712      2.00000
     26      -8.6492      2.00000
     27      -8.5330      2.00000
     28      -8.5150      2.00000
     29      -8.4698      2.00000
     30      -8.4596      2.00000
     31      -8.4038      2.00000
     32      -8.3592      2.00000
     33      -8.3392      2.00000
     34      -8.2996      2.00000
     35      -8.1904      2.00000
     36      -8.1085      2.00000
     37      -5.2248      2.00000
     38      -5.0682      2.00000
     39      -5.0028      2.00000
     40      -4.8545      2.00000
     41      -4.6613      2.00000
     42      -4.5368      2.00000
     43      -3.4811      2.00000
     44      -3.2643      2.00000
     45      -2.9272      2.00000
     46      -2.8161      2.00000
     47      -2.6735      2.00000
     48      -2.6609      2.00000
     49      -2.5934      2.00000
     50      -2.5320      2.00000
     51      -2.4840      2.00000
     52      -2.3743      2.00000
     53      -2.1459      2.00000
     54      -1.6349      2.06048
     55       0.9284     -0.00000
     56       2.0822     -0.00000
     57       2.1449     -0.00000
     58       2.2125     -0.00000
     59       2.5914     -0.00000
     60       2.6595     -0.00000
     61       2.9961     -0.00000
     62       3.3879     -0.00000
     63       3.7571     -0.00000
     64       4.0404     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3361      2.00000
      2     -13.2676      2.00000
      3     -13.1333      2.00000
      4     -13.0686      2.00000
      5     -12.7361      2.00000
      6     -12.2326      2.00000
      7      -9.1679      2.00000
      8      -9.1546      2.00000
      9      -9.1253      2.00000
     10      -9.1101      2.00000
     11      -9.0887      2.00000
     12      -9.0617      2.00000
     13      -9.0230      2.00000
     14      -9.0147      2.00000
     15      -8.9655      2.00000
     16      -8.9410      2.00000
     17      -8.9391      2.00000
     18      -8.9258      2.00000
     19      -8.8362      2.00000
     20      -8.7834      2.00000
     21      -8.7735      2.00000
     22      -8.7661      2.00000
     23      -8.7555      2.00000
     24      -8.7117      2.00000
     25      -8.6546      2.00000
     26      -8.6154      2.00000
     27      -8.5310      2.00000
     28      -8.4935      2.00000
     29      -8.4121      2.00000
     30      -8.4005      2.00000
     31      -8.3812      2.00000
     32      -8.3060      2.00000
     33      -8.2814      2.00000
     34      -8.2083      2.00000
     35      -8.1681      2.00000
     36      -8.0851      2.00000
     37      -5.3415      2.00000
     38      -5.3317      2.00000
     39      -5.2444      2.00000
     40      -5.2074      2.00000
     41      -5.1737      2.00000
     42      -4.8831      2.00000
     43      -3.2798      2.00000
     44      -3.0777      2.00000
     45      -2.9431      2.00000
     46      -2.9187      2.00000
     47      -2.7090      2.00000
     48      -2.6725      2.00000
     49      -2.6455      2.00000
     50      -2.5881      2.00000
     51      -2.5598      2.00000
     52      -2.4075      2.00000
     53      -2.3215      2.00000
     54      -1.6751      2.04241
     55       0.9439     -0.00000
     56       1.9156     -0.00000
     57       2.0666     -0.00000
     58       2.1265     -0.00000
     59       2.4359     -0.00000
     60       2.5013     -0.00000
     61       3.1764     -0.00000
     62       3.2557     -0.00000
     63       3.6730     -0.00000
     64       3.9677     -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
-19.814   0.000  -0.000   0.019  -0.000 -19.795   0.000  -0.000
  0.000 -19.866   0.011   0.000  -0.016   0.000 -19.845   0.010
 -0.000   0.011 -19.890   0.000   0.004  -0.000   0.010 -19.869
  0.019   0.000   0.000 -19.872   0.000   0.019   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.812  -0.000  -0.016   0.004
-19.795   0.000  -0.000   0.019  -0.000 -19.757   0.000  -0.000
  0.000 -19.845   0.010   0.000  -0.016   0.000 -19.807   0.010
 -0.000   0.010 -19.869   0.000   0.004  -0.000   0.010 -19.829
  0.019   0.000   0.000 -19.851   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.793  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.018  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.029  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.019  -0.000  -0.035  -0.000  -0.042  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.673   0.000  -0.000   1.019   0.000  -1.525  -0.000   0.000  -0.975  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.913   0.095   0.000   0.326  -0.000  -0.795  -0.079  -0.000  -0.307  -0.437   0.102  -0.087  -0.080  -0.000  -0.053
 -0.000   0.095   2.666   0.000   0.323   0.000  -0.079  -0.598  -0.000  -0.304   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.019   0.000   0.000   3.867   0.000  -0.977  -0.000  -0.000  -1.733  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.326   0.323   0.000   4.714  -0.000  -0.306  -0.303  -0.000  -2.528  -0.145   0.099  -0.492  -0.210  -0.000   0.018
 -1.525  -0.000   0.000  -0.977  -0.000   1.379   0.000  -0.000   0.934   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.795  -0.079  -0.000  -0.306   0.000   0.680   0.064   0.000   0.289   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.598  -0.000  -0.303  -0.000   0.064   0.528   0.000   0.284  -0.669   0.168   0.125   0.044  -0.000  -0.028
 -0.975  -0.000  -0.000  -1.733  -0.000   0.934   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.502  -0.000
 -0.000  -0.307  -0.304  -0.000  -2.528   0.000   0.289   0.284   0.000   2.345   0.137  -0.093   0.525   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.145   0.000   0.447  -0.669   0.000   0.137   2.641  -0.668  -0.081   0.223   0.000   0.036
  0.000   0.102  -0.107   0.000   0.099  -0.000  -0.135   0.168  -0.000  -0.093  -0.668   0.212   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.492   0.000   0.145   0.125   0.000   0.525  -0.081   0.006   0.196   0.048   0.000  -0.040
 -0.000  -0.080   0.024  -0.000  -0.210   0.000   0.033   0.044   0.000   0.201   0.223  -0.069   0.048   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.337   0.000  -0.000   0.502   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.110   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0189: real time      0.0189
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0948: real time      0.0949
    STRESS:  cpu time      0.2313: real time      0.2313
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0019: real time      0.0019
    MIXING:  cpu time      0.0005: real time      0.0005
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5901.60647  5837.44439-10509.70879    -0.01375   -44.24722     0.04321
  Hartree  8666.47384  8622.87123 -6794.98649    -0.00614   -23.74396     0.02062
  E(xc)    -506.44654  -506.55532  -507.97241    -0.00003    -0.11302     0.00010
  Local  -15733.37576-15626.24307 16130.26510     0.01936    65.15129    -0.06213
  n-local   -78.32409   -79.00397   -81.68665    -0.00020     0.10156     0.00045
  augment    90.12213    89.81627    87.89027    -0.00034    -0.18691    -0.00015
  Kinetic  1381.47720  1382.87548  1397.73672     0.00039     3.21350    -0.00128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.81416    -2.14241    -1.80966    -0.00072     0.17524     0.00083
  in kB      -5.89028    -6.95605    -5.87565    -0.00234     0.56896     0.00269
  external pressure =       -6.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.704E-02 -.407E+02 0.114E+04   -.689E-02 0.359E+02 -.114E+04   -.120E-02 0.387E+01 -.456E+01   -.109E-06 -.499E-04 0.209E-02
   -.275E-02 -.146E+01 0.185E+03   0.281E-02 0.821E+00 -.184E+03   -.893E-03 0.648E+00 -.947E+00   0.177E-05 -.224E-03 -.913E-04
   0.629E-02 0.659E+02 -.852E+03   -.608E-02 -.651E+02 0.853E+03   -.134E-02 -.781E+00 -.134E+01   0.126E-06 0.447E-03 -.161E-02
   -.581E-02 0.940E+01 0.830E+03   0.564E-02 -.738E+01 -.832E+03   -.549E-03 -.151E+01 0.131E+01   -.536E-06 0.441E-04 0.101E-02
   -.568E-02 -.139E+02 -.135E+03   0.573E-02 0.142E+02 0.134E+03   -.701E-03 -.171E+00 0.915E+00   -.101E-06 0.181E-03 0.164E-03
   -.491E-02 -.807E+02 -.109E+04   0.482E-02 0.782E+02 0.109E+04   -.748E-03 0.254E+01 0.552E+00   0.448E-06 -.885E-03 -.327E-02
   0.600E-02 0.331E+02 0.602E+03   -.625E-02 -.357E+02 -.606E+03   0.888E-04 0.289E+01 0.375E+01   0.257E-08 0.333E-04 0.125E-02
   0.800E-02 0.180E+01 0.966E+02   -.855E-02 -.229E+01 -.975E+02   0.427E-03 0.439E+00 0.841E+00   -.511E-07 -.185E-03 -.177E-03
   0.843E-03 -.528E+02 -.457E+03   -.910E-03 0.548E+02 0.457E+03   -.146E-03 -.216E+01 -.219E+00   -.336E-06 0.363E-04 -.107E-02
   -.490E-02 -.747E+01 0.406E+03   0.509E-02 0.767E+01 -.405E+03   0.126E-03 -.423E-01 -.134E+01   0.232E-07 0.480E-04 0.353E-03
   -.960E-03 0.102E+02 -.620E+02   0.989E-03 -.103E+02 0.623E+02   -.140E-04 0.190E+00 -.321E+00   -.923E-06 0.692E-04 0.112E-03
   -.352E-02 0.682E+02 -.659E+03   0.361E-02 -.708E+02 0.664E+03   0.293E-03 0.270E+01 -.524E+01   -.952E-07 0.140E-03 -.177E-02
 -----------------------------------------------------------------------------------------------
   -.354E-03 -.862E+01 0.660E+01   -.289E-13 0.568E-13 -.341E-12   -.466E-02 0.862E+01 -.660E+01   0.222E-06 -.345E-03 -.302E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000631     -0.896145      0.910177
      2.22730      5.08565      4.13473        -0.000415      0.012813      0.069621
      0.12404      5.30253      7.82967        -0.000714     -0.046957      0.051611
      2.22726      1.70963      1.66682        -0.000302      0.514874     -0.167100
      0.12397      1.71877      5.37487        -0.000227      0.103894     -0.050997
      2.22731      1.45221      8.52560        -0.000418      0.030442     -0.077057
      0.12405      2.55350      0.45258         0.000252      0.295915     -0.201375
      2.22728      2.53493      4.16186         0.000294     -0.041216      0.003390
      0.12409      2.67091      7.82895         0.000204     -0.188863     -0.088059
      2.22726      5.97495      1.66682         0.000730      0.156048     -0.449039
      0.12407      5.98332      5.32218         0.000432      0.018084     -0.042814
      2.22726      5.92789      9.10441         0.000796      0.041110      0.041642
 -----------------------------------------------------------------------------------
    total drift:                               -0.005009     -0.003031     -0.004741


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.27910025 eV

  energy  without entropy=      -35.30039336  energy(sigma->0) =      -35.28619795
 
 d Force = 0.2174613E-01[ 0.178E-02, 0.417E-01]  d Energy = 0.2234742E-01-0.601E-03
 d Force =-0.5198276E+02[-0.525E+02,-0.515E+02]  d Ewald  =-0.5197790E+02-0.486E-02


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


    POTLOK:  cpu time      0.0091: real time      0.0091


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


 stress matrix after NEB project (eV)
     -1.81416     -0.00072      0.00083
     -0.00072     -2.14241      0.17524
      0.00083      0.17524     -1.80966
  FORCES: max atom, RMS     0.208384    0.082087
  FORCE total and by dimension    0.284357    0.188863
  Stress total and by dimension    3.349235    2.142411


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


    WAVPRE:  cpu time      0.0019: real time      0.0145
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0436: real time      0.0436
     LOOP+:  cpu time      7.4707: real time      7.6345


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


    POTLOK:  cpu time      0.0073: real time      0.0077
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5087: real time      0.5105
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5371: real time      0.5393

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1348981E-03  (-0.5046103E+00)
 number of electron     107.9999842 magnetization 
 augmentation part       29.7651711 magnetization 

 Broyden mixing:
  rms(total) = 0.64173E-01    rms(broyden)= 0.64171E-01
  rms(prec ) = 0.64845E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1242.89736124
  -Hartree energ DENC   =    -10507.87127269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61372364
  PAW double counting   =     10805.54937246   -10578.26888110
  entropy T*S    EENTRO =         0.02133795
  eigenvalues    EBANDS =      -799.83048694
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27923234 eV

  energy without entropy =      -35.30057029  energy(sigma->0) =      -35.28634499


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0195: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5617: real time      0.5619
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6025: real time      0.6030

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.6254436E-02  (-0.7121883E-02)
 number of electron     107.9999842 magnetization 
 augmentation part       29.7639760 magnetization 

 Broyden mixing:
  rms(total) = 0.22508E-01    rms(broyden)= 0.22505E-01
  rms(prec ) = 0.23223E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  0.8110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1242.89736124
  -Hartree energ DENC   =    -10507.91340504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61340332
  PAW double counting   =     10809.00213508   -10581.73832209
  entropy T*S    EENTRO =         0.02133368
  eigenvalues    EBANDS =      -799.77760606
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28548678 eV

  energy without entropy =      -35.30682046  energy(sigma->0) =      -35.29259800


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0199
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5745: real time      0.5764
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6040: real time      0.6176

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.1928158E-03  (-0.1201834E-03)
 number of electron     107.9999842 magnetization 
 augmentation part       29.7644274 magnetization 

 Broyden mixing:
  rms(total) = 0.17103E-01    rms(broyden)= 0.17103E-01
  rms(prec ) = 0.17443E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4202
  1.1568  1.6835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1242.89736124
  -Hartree energ DENC   =    -10507.88174640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61335775
  PAW double counting   =     10809.10559823   -10581.84151035
  entropy T*S    EENTRO =         0.02130025
  eigenvalues    EBANDS =      -799.80926777
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28529396 eV

  energy without entropy =      -35.30659421  energy(sigma->0) =      -35.29239405


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0187
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5717: real time      0.5718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6011: real time      0.6117

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1200457E-03  (-0.6051200E-04)
 number of electron     107.9999842 magnetization 
 augmentation part       29.7645809 magnetization 

 Broyden mixing:
  rms(total) = 0.57829E-02    rms(broyden)= 0.57829E-02
  rms(prec ) = 0.58507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4058
  2.2301  1.1594  0.8278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1242.89736124
  -Hartree energ DENC   =    -10507.85593893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61409264
  PAW double counting   =     10809.55305921   -10582.29188917
  entropy T*S    EENTRO =         0.02124519
  eigenvalues    EBANDS =      -799.83271719
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28517392 eV

  energy without entropy =      -35.30641911  energy(sigma->0) =      -35.29225565


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0190
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5605: real time      0.5608
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5896: real time      0.6010

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1289233E-04  (-0.1569029E-04)
 number of electron     107.9999842 magnetization 
 augmentation part       29.7645099 magnetization 

 Broyden mixing:
  rms(total) = 0.31620E-02    rms(broyden)= 0.31619E-02
  rms(prec ) = 0.32326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3136
  2.4890  0.9887  0.9887  0.7880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1242.89736124
  -Hartree energ DENC   =    -10507.83167468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61400561
  PAW double counting   =     10809.74056327   -10582.47983440
  entropy T*S    EENTRO =         0.02123621
  eigenvalues    EBANDS =      -799.85645716
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28518681 eV

  energy without entropy =      -35.30642302  energy(sigma->0) =      -35.29226555


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0180
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4215: real time      0.4232
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.4325: real time      0.4438

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.7857307E-06  (-0.8540120E-06)
 number of electron     107.9999842 magnetization 
 augmentation part       29.7645099 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1242.89736124
  -Hartree energ DENC   =    -10507.81650237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.61391299
  PAW double counting   =     10809.78139131   -10582.52050168
  entropy T*S    EENTRO =         0.02123490
  eigenvalues    EBANDS =      -799.87169551
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28518602 eV

  energy without entropy =      -35.30642092  energy(sigma->0) =      -35.29226432


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4567       2 -42.1205       3 -41.8636       4 -41.7122       5 -42.0647
       6 -42.3411       7 -91.1602       8 -91.8248       9 -92.0798      10 -92.1517
      11 -91.9030      12 -91.5002
 
 
 
 E-fermi :  -1.3424     XC(G=0):  -6.2823     alpha+bet : -4.2771

 Fermi energy:        -1.3424428057

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5674      2.00000
      2     -13.4744      2.00000
      3     -13.2785      2.00000
      4     -13.1039      2.00000
      5     -12.8233      2.00000
      6     -12.3433      2.00000
      7      -9.3086      2.00000
      8      -9.2845      2.00000
      9      -9.2186      2.00000
     10      -9.1308      2.00000
     11      -9.1126      2.00000
     12      -9.0823      2.00000
     13      -9.0596      2.00000
     14      -9.0577      2.00000
     15      -9.0370      2.00000
     16      -9.0367      2.00000
     17      -9.0058      2.00000
     18      -8.9989      2.00000
     19      -8.9134      2.00000
     20      -8.8994      2.00000
     21      -8.8380      2.00000
     22      -8.7649      2.00000
     23      -8.7417      2.00000
     24      -8.7348      2.00000
     25      -8.7113      2.00000
     26      -8.6813      2.00000
     27      -8.6456      2.00000
     28      -8.5499      2.00000
     29      -8.5370      2.00000
     30      -8.4652      2.00000
     31      -8.4094      2.00000
     32      -8.3934      2.00000
     33      -8.3164      2.00000
     34      -8.2979      2.00000
     35      -8.1871      2.00000
     36      -8.1448      2.00000
     37      -5.5066      2.00000
     38      -5.1004      2.00000
     39      -5.0328      2.00000
     40      -4.2458      2.00000
     41      -4.0660      2.00000
     42      -3.5643      2.00000
     43      -3.1140      2.00000
     44      -3.0158      2.00000
     45      -2.7746      2.00000
     46      -2.4061      2.00000
     47      -2.2953      2.00000
     48      -2.1006      2.00000
     49      -1.9891      2.00005
     50      -1.9221      2.00033
     51      -1.7214      2.02213
     52      -1.5502      2.05740
     53      -1.5450      2.05281
     54      -1.3451      1.02270
     55      -0.3300     -0.00000
     56       0.4927     -0.00000
     57       1.4770     -0.00000
     58       1.7044     -0.00000
     59       2.2949     -0.00000
     60       2.4061     -0.00000
     61       2.8914     -0.00000
     62       3.1752     -0.00000
     63       3.7122     -0.00000
     64       4.1796      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5151      2.00000
      2     -13.4375      2.00000
      3     -13.2428      2.00000
      4     -13.0883      2.00000
      5     -12.8040      2.00000
      6     -12.3173      2.00000
      7      -9.2805      2.00000
      8      -9.2592      2.00000
      9      -9.1801      2.00000
     10      -9.0997      2.00000
     11      -9.0935      2.00000
     12      -9.0707      2.00000
     13      -9.0612      2.00000
     14      -9.0510      2.00000
     15      -9.0359      2.00000
     16      -9.0143      2.00000
     17      -8.9993      2.00000
     18      -8.9833      2.00000
     19      -8.9160      2.00000
     20      -8.8623      2.00000
     21      -8.8212      2.00000
     22      -8.7673      2.00000
     23      -8.7431      2.00000
     24      -8.7384      2.00000
     25      -8.6909      2.00000
     26      -8.6767      2.00000
     27      -8.6421      2.00000
     28      -8.5377      2.00000
     29      -8.5252      2.00000
     30      -8.4892      2.00000
     31      -8.3794      2.00000
     32      -8.3557      2.00000
     33      -8.3285      2.00000
     34      -8.2425      2.00000
     35      -8.1587      2.00000
     36      -8.1045      2.00000
     37      -5.3922      2.00000
     38      -5.0208      2.00000
     39      -4.9693      2.00000
     40      -4.2960      2.00000
     41      -4.0478      2.00000
     42      -3.6284      2.00000
     43      -3.6014      2.00000
     44      -3.3133      2.00000
     45      -3.1273      2.00000
     46      -3.0465      2.00000
     47      -2.5849      2.00000
     48      -2.4345      2.00000
     49      -2.3174      2.00000
     50      -2.0510      2.00001
     51      -1.9380      2.00021
     52      -1.8612      2.00151
     53      -1.8024      2.00541
     54      -1.4989      1.97073
     55       0.2209     -0.00000
     56       0.9751     -0.00000
     57       1.8580     -0.00000
     58       2.2564     -0.00000
     59       2.7920     -0.00000
     60       2.9820     -0.00000
     61       3.0942     -0.00000
     62       3.4458     -0.00000
     63       3.7957     -0.00000
     64       4.1788      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4050      2.00000
      2     -13.3652      2.00000
      3     -13.1640      2.00000
      4     -13.0670      2.00000
      5     -12.7654      2.00000
      6     -12.2649      2.00000
      7      -9.2049      2.00000
      8      -9.1841      2.00000
      9      -9.1230      2.00000
     10      -9.1037      2.00000
     11      -9.0792      2.00000
     12      -9.0618      2.00000
     13      -9.0357      2.00000
     14      -9.0232      2.00000
     15      -9.0109      2.00000
     16      -8.9808      2.00000
     17      -8.9495      2.00000
     18      -8.9100      2.00000
     19      -8.8918      2.00000
     20      -8.8282      2.00000
     21      -8.7988      2.00000
     22      -8.7685      2.00000
     23      -8.7424      2.00000
     24      -8.6960      2.00000
     25      -8.6850      2.00000
     26      -8.6460      2.00000
     27      -8.5728      2.00000
     28      -8.5380      2.00000
     29      -8.4883      2.00000
     30      -8.4536      2.00000
     31      -8.3794      2.00000
     32      -8.3338      2.00000
     33      -8.2383      2.00000
     34      -8.1484      2.00000
     35      -8.1226      2.00000
     36      -8.0699      2.00000
     37      -5.1977      2.00000
     38      -5.0841      2.00000
     39      -4.9237      2.00000
     40      -4.6958      2.00000
     41      -4.4249      2.00000
     42      -4.1013      2.00000
     43      -3.9461      2.00000
     44      -3.7579      2.00000
     45      -3.6392      2.00000
     46      -3.3168      2.00000
     47      -3.1879      2.00000
     48      -2.7727      2.00000
     49      -2.6851      2.00000
     50      -2.4720      2.00000
     51      -2.3140      2.00000
     52      -2.1559      2.00000
     53      -2.0694      2.00000
     54      -1.5924      2.07073
     55       0.7075     -0.00000
     56       1.7481     -0.00000
     57       2.1064     -0.00000
     58       2.6528     -0.00000
     59       2.7590     -0.00000
     60       3.0515     -0.00000
     61       3.1310     -0.00000
     62       3.6818     -0.00000
     63       3.9739     -0.00000
     64       4.2956      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3403      2.00000
      2     -13.3366      2.00000
      3     -13.1093      2.00000
      4     -13.0731      2.00000
      5     -12.7460      2.00000
      6     -12.2385      2.00000
      7      -9.1574      2.00000
      8      -9.1337      2.00000
      9      -9.1301      2.00000
     10      -9.0960      2.00000
     11      -9.0920      2.00000
     12      -9.0641      2.00000
     13      -9.0181      2.00000
     14      -9.0058      2.00000
     15      -8.9832      2.00000
     16      -8.9678      2.00000
     17      -8.9105      2.00000
     18      -8.8931      2.00000
     19      -8.8521      2.00000
     20      -8.8396      2.00000
     21      -8.7697      2.00000
     22      -8.7510      2.00000
     23      -8.7202      2.00000
     24      -8.7130      2.00000
     25      -8.6322      2.00000
     26      -8.5986      2.00000
     27      -8.5522      2.00000
     28      -8.5403      2.00000
     29      -8.4121      2.00000
     30      -8.3919      2.00000
     31      -8.3914      2.00000
     32      -8.2764      2.00000
     33      -8.2072      2.00000
     34      -8.1946      2.00000
     35      -8.1121      2.00000
     36      -8.0757      2.00000
     37      -5.2374      2.00000
     38      -5.1807      2.00000
     39      -5.0877      2.00000
     40      -4.9919      2.00000
     41      -4.5776      2.00000
     42      -4.4520      2.00000
     43      -3.9811      2.00000
     44      -3.7882      2.00000
     45      -3.6030      2.00000
     46      -3.5193      2.00000
     47      -3.0652      2.00000
     48      -2.9583      2.00000
     49      -2.8263      2.00000
     50      -2.7084      2.00000
     51      -2.4383      2.00000
     52      -2.4121      2.00000
     53      -2.2063      2.00000
     54      -1.6365      2.05791
     55       0.8368     -0.00000
     56       2.0854     -0.00000
     57       2.3794     -0.00000
     58       2.3847     -0.00000
     59       2.7449     -0.00000
     60       2.8171     -0.00000
     61       3.0790     -0.00000
     62       3.6983     -0.00000
     63       4.0987     -0.00000
     64       4.4172      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5286      2.00000
      2     -13.4603      2.00000
      3     -13.2624      2.00000
      4     -13.1377      2.00000
      5     -12.8373      2.00000
      6     -12.3443      2.00000
      7      -9.3080      2.00000
      8      -9.2762      2.00000
      9      -9.2201      2.00000
     10      -9.1324      2.00000
     11      -9.1126      2.00000
     12      -9.0735      2.00000
     13      -9.0573      2.00000
     14      -9.0480      2.00000
     15      -9.0351      2.00000
     16      -9.0321      2.00000
     17      -9.0022      2.00000
     18      -9.0005      2.00000
     19      -8.9229      2.00000
     20      -8.9219      2.00000
     21      -8.8456      2.00000
     22      -8.7575      2.00000
     23      -8.7385      2.00000
     24      -8.7226      2.00000
     25      -8.7149      2.00000
     26      -8.6965      2.00000
     27      -8.6539      2.00000
     28      -8.5530      2.00000
     29      -8.5396      2.00000
     30      -8.4738      2.00000
     31      -8.4467      2.00000
     32      -8.4068      2.00000
     33      -8.3895      2.00000
     34      -8.3182      2.00000
     35      -8.2972      2.00000
     36      -8.2013      2.00000
     37      -5.2101      2.00000
     38      -4.9505      2.00000
     39      -4.8373      2.00000
     40      -4.4029      2.00000
     41      -3.7472      2.00000
     42      -3.4061      2.00000
     43      -3.1480      2.00000
     44      -2.9835      2.00000
     45      -2.6899      2.00000
     46      -2.6418      2.00000
     47      -2.3349      2.00000
     48      -2.2572      2.00000
     49      -2.1272      2.00000
     50      -2.0152      2.00002
     51      -1.8573      2.00165
     52      -1.6731      2.04124
     53      -1.5485      2.05596
     54      -1.4431      1.74373
     55       0.2189     -0.00000
     56       0.8513     -0.00000
     57       1.5143     -0.00000
     58       1.7427     -0.00000
     59       2.2113     -0.00000
     60       2.3722     -0.00000
     61       2.8657     -0.00000
     62       3.0041     -0.00000
     63       3.9411     -0.00000
     64       4.1163     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4815      2.00000
      2     -13.4255      2.00000
      3     -13.2291      2.00000
      4     -13.1170      2.00000
      5     -12.8136      2.00000
      6     -12.3162      2.00000
      7      -9.2803      2.00000
      8      -9.2526      2.00000
      9      -9.1818      2.00000
     10      -9.1021      2.00000
     11      -9.0921      2.00000
     12      -9.0679      2.00000
     13      -9.0603      2.00000
     14      -9.0492      2.00000
     15      -9.0339      2.00000
     16      -9.0071      2.00000
     17      -8.9917      2.00000
     18      -8.9782      2.00000
     19      -8.9214      2.00000
     20      -8.8845      2.00000
     21      -8.8347      2.00000
     22      -8.7639      2.00000
     23      -8.7492      2.00000
     24      -8.7196      2.00000
     25      -8.7020      2.00000
     26      -8.6928      2.00000
     27      -8.6234      2.00000
     28      -8.5407      2.00000
     29      -8.5278      2.00000
     30      -8.4990      2.00000
     31      -8.3991      2.00000
     32      -8.3668      2.00000
     33      -8.3527      2.00000
     34      -8.3201      2.00000
     35      -8.2620      2.00000
     36      -8.1512      2.00000
     37      -5.1545      2.00000
     38      -4.9363      2.00000
     39      -4.8098      2.00000
     40      -4.4595      2.00000
     41      -3.9640      2.00000
     42      -3.4657      2.00000
     43      -3.3920      2.00000
     44      -3.2820      2.00000
     45      -3.1184      2.00000
     46      -2.9291      2.00000
     47      -2.8126      2.00000
     48      -2.5413      2.00000
     49      -2.2962      2.00000
     50      -2.0639      2.00000
     51      -2.0351      2.00001
     52      -1.9286      2.00027
     53      -1.8519      2.00187
     54      -1.5415      2.04931
     55       0.5144     -0.00000
     56       1.2766     -0.00000
     57       1.9000     -0.00000
     58       2.2846     -0.00000
     59       2.6071     -0.00000
     60       2.8144     -0.00000
     61       3.0730     -0.00000
     62       3.4723     -0.00000
     63       4.0006     -0.00000
     64       4.1993      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4815      2.00000
      2     -13.4254      2.00000
      3     -13.2291      2.00000
      4     -13.1170      2.00000
      5     -12.8136      2.00000
      6     -12.3162      2.00000
      7      -9.2803      2.00000
      8      -9.2526      2.00000
      9      -9.1818      2.00000
     10      -9.1021      2.00000
     11      -9.0921      2.00000
     12      -9.0679      2.00000
     13      -9.0603      2.00000
     14      -9.0492      2.00000
     15      -9.0339      2.00000
     16      -9.0071      2.00000
     17      -8.9916      2.00000
     18      -8.9783      2.00000
     19      -8.9215      2.00000
     20      -8.8845      2.00000
     21      -8.8347      2.00000
     22      -8.7639      2.00000
     23      -8.7492      2.00000
     24      -8.7196      2.00000
     25      -8.7020      2.00000
     26      -8.6928      2.00000
     27      -8.6234      2.00000
     28      -8.5407      2.00000
     29      -8.5278      2.00000
     30      -8.4990      2.00000
     31      -8.3991      2.00000
     32      -8.3668      2.00000
     33      -8.3527      2.00000
     34      -8.3201      2.00000
     35      -8.2620      2.00000
     36      -8.1512      2.00000
     37      -5.1545      2.00000
     38      -4.9363      2.00000
     39      -4.8098      2.00000
     40      -4.4595      2.00000
     41      -3.9640      2.00000
     42      -3.4657      2.00000
     43      -3.3920      2.00000
     44      -3.2821      2.00000
     45      -3.1184      2.00000
     46      -2.9291      2.00000
     47      -2.8127      2.00000
     48      -2.5413      2.00000
     49      -2.2962      2.00000
     50      -2.0640      2.00000
     51      -2.0350      2.00001
     52      -1.9286      2.00027
     53      -1.8518      2.00187
     54      -1.5416      2.04932
     55       0.5144     -0.00000
     56       1.2766     -0.00000
     57       1.9000     -0.00000
     58       2.2846     -0.00000
     59       2.6070     -0.00000
     60       2.8145     -0.00000
     61       3.0730     -0.00000
     62       3.4723     -0.00000
     63       4.0006     -0.00000
     64       4.1993      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3843      2.00000
      2     -13.3566      2.00000
      3     -13.1571      2.00000
      4     -13.0822      2.00000
      5     -12.7659      2.00000
      6     -12.2601      2.00000
      7      -9.2056      2.00000
      8      -9.1788      2.00000
      9      -9.1257      2.00000
     10      -9.1087      2.00000
     11      -9.0841      2.00000
     12      -9.0603      2.00000
     13      -9.0367      2.00000
     14      -9.0322      2.00000
     15      -9.0089      2.00000
     16      -8.9738      2.00000
     17      -8.9562      2.00000
     18      -8.9114      2.00000
     19      -8.8820      2.00000
     20      -8.8265      2.00000
     21      -8.8034      2.00000
     22      -8.7718      2.00000
     23      -8.7387      2.00000
     24      -8.7212      2.00000
     25      -8.6749      2.00000
     26      -8.6494      2.00000
     27      -8.5570      2.00000
     28      -8.5366      2.00000
     29      -8.4909      2.00000
     30      -8.4455      2.00000
     31      -8.3836      2.00000
     32      -8.3373      2.00000
     33      -8.2717      2.00000
     34      -8.2223      2.00000
     35      -8.1790      2.00000
     36      -8.0890      2.00000
     37      -5.1838      2.00000
     38      -5.1379      2.00000
     39      -4.9097      2.00000
     40      -4.8587      2.00000
     41      -4.6086      2.00000
     42      -4.2063      2.00000
     43      -3.7065      2.00000
     44      -3.5382      2.00000
     45      -3.3939      2.00000
     46      -3.0657      2.00000
     47      -2.9649      2.00000
     48      -2.8651      2.00000
     49      -2.5602      2.00000
     50      -2.3678      2.00000
     51      -2.3029      2.00000
     52      -2.2595      2.00000
     53      -2.1112      2.00000
     54      -1.6048      2.06885
     55       0.7870     -0.00000
     56       1.7922     -0.00000
     57       1.9801     -0.00000
     58       2.5815     -0.00000
     59       2.7623     -0.00000
     60       2.9187     -0.00000
     61       3.1726     -0.00000
     62       3.8647     -0.00000
     63       3.9577     -0.00000
     64       4.0604     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3843      2.00000
      2     -13.3566      2.00000
      3     -13.1571      2.00000
      4     -13.0822      2.00000
      5     -12.7659      2.00000
      6     -12.2601      2.00000
      7      -9.2056      2.00000
      8      -9.1788      2.00000
      9      -9.1257      2.00000
     10      -9.1087      2.00000
     11      -9.0840      2.00000
     12      -9.0603      2.00000
     13      -9.0367      2.00000
     14      -9.0322      2.00000
     15      -9.0089      2.00000
     16      -8.9738      2.00000
     17      -8.9561      2.00000
     18      -8.9115      2.00000
     19      -8.8820      2.00000
     20      -8.8265      2.00000
     21      -8.8034      2.00000
     22      -8.7718      2.00000
     23      -8.7387      2.00000
     24      -8.7212      2.00000
     25      -8.6749      2.00000
     26      -8.6494      2.00000
     27      -8.5570      2.00000
     28      -8.5366      2.00000
     29      -8.4909      2.00000
     30      -8.4455      2.00000
     31      -8.3836      2.00000
     32      -8.3373      2.00000
     33      -8.2717      2.00000
     34      -8.2223      2.00000
     35      -8.1790      2.00000
     36      -8.0890      2.00000
     37      -5.1837      2.00000
     38      -5.1378      2.00000
     39      -4.9097      2.00000
     40      -4.8588      2.00000
     41      -4.6086      2.00000
     42      -4.2064      2.00000
     43      -3.7065      2.00000
     44      -3.5383      2.00000
     45      -3.3939      2.00000
     46      -3.0657      2.00000
     47      -2.9649      2.00000
     48      -2.8650      2.00000
     49      -2.5602      2.00000
     50      -2.3678      2.00000
     51      -2.3029      2.00000
     52      -2.2595      2.00000
     53      -2.1113      2.00000
     54      -1.6048      2.06885
     55       0.7870     -0.00000
     56       1.7923     -0.00000
     57       1.9801     -0.00000
     58       2.5815     -0.00000
     59       2.7623     -0.00000
     60       2.9187     -0.00000
     61       3.1726     -0.00000
     62       3.8648     -0.00000
     63       3.9577     -0.00000
     64       4.0604     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3298      2.00000
      2     -13.3272      2.00000
      3     -13.1123      2.00000
      4     -13.0744      2.00000
      5     -12.7419      2.00000
      6     -12.2320      2.00000
      7      -9.1563      2.00000
      8      -9.1364      2.00000
      9      -9.1327      2.00000
     10      -9.1050      2.00000
     11      -9.1013      2.00000
     12      -9.0568      2.00000
     13      -9.0248      2.00000
     14      -9.0089      2.00000
     15      -8.9706      2.00000
     16      -8.9663      2.00000
     17      -8.9302      2.00000
     18      -8.9132      2.00000
     19      -8.8376      2.00000
     20      -8.8186      2.00000
     21      -8.7722      2.00000
     22      -8.7532      2.00000
     23      -8.7248      2.00000
     24      -8.7177      2.00000
     25      -8.6443      2.00000
     26      -8.6083      2.00000
     27      -8.5435      2.00000
     28      -8.5251      2.00000
     29      -8.4105      2.00000
     30      -8.3972      2.00000
     31      -8.3876      2.00000
     32      -8.2820      2.00000
     33      -8.2412      2.00000
     34      -8.2033      2.00000
     35      -8.1438      2.00000
     36      -8.0785      2.00000
     37      -5.3222      2.00000
     38      -5.3220      2.00000
     39      -5.1619      2.00000
     40      -5.1158      2.00000
     41      -4.8919      2.00000
     42      -4.6828      2.00000
     43      -3.4808      2.00000
     44      -3.4582      2.00000
     45      -3.3537      2.00000
     46      -3.3491      2.00000
     47      -2.8786      2.00000
     48      -2.7326      2.00000
     49      -2.6088      2.00000
     50      -2.6072      2.00000
     51      -2.5293      2.00000
     52      -2.4888      2.00000
     53      -2.2430      2.00000
     54      -1.6345      2.05876
     55       0.8516     -0.00000
     56       1.8498     -0.00000
     57       2.1344     -0.00000
     58       2.2858     -0.00000
     59       2.6405     -0.00000
     60       2.8445     -0.00000
     61       3.3019     -0.00000
     62       3.7899     -0.00000
     63       3.9332     -0.00000
     64       4.0333     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4746      2.00000
      2     -13.4544      2.00000
      3     -13.2330      2.00000
      4     -13.1908      2.00000
      5     -12.8524      2.00000
      6     -12.3453      2.00000
      7      -9.3074      2.00000
      8      -9.2676      2.00000
      9      -9.2215      2.00000
     10      -9.1287      2.00000
     11      -9.1155      2.00000
     12      -9.0766      2.00000
     13      -9.0560      2.00000
     14      -9.0346      2.00000
     15      -9.0325      2.00000
     16      -9.0052      2.00000
     17      -9.0020      2.00000
     18      -8.9846      2.00000
     19      -8.9583      2.00000
     20      -8.9349      2.00000
     21      -8.8192      2.00000
     22      -8.7946      2.00000
     23      -8.7480      2.00000
     24      -8.7384      2.00000
     25      -8.7142      2.00000
     26      -8.7012      2.00000
     27      -8.6640      2.00000
     28      -8.5562      2.00000
     29      -8.5317      2.00000
     30      -8.5250      2.00000
     31      -8.4820      2.00000
     32      -8.4808      2.00000
     33      -8.4131      2.00000
     34      -8.3282      2.00000
     35      -8.3201      2.00000
     36      -8.2586      2.00000
     37      -5.0838      2.00000
     38      -4.8777      2.00000
     39      -4.3641      2.00000
     40      -4.0660      2.00000
     41      -3.8273      2.00000
     42      -3.7613      2.00000
     43      -2.7549      2.00000
     44      -2.7253      2.00000
     45      -2.7102      2.00000
     46      -2.6728      2.00000
     47      -2.5973      2.00000
     48      -2.3988      2.00000
     49      -2.3238      2.00000
     50      -2.2141      2.00000
     51      -1.8636      2.00142
     52      -1.8243      2.00344
     53      -1.5625      2.06531
     54      -1.5426      2.05041
     55       0.5697     -0.00000
     56       1.3534     -0.00000
     57       1.8146     -0.00000
     58       1.8771     -0.00000
     59       2.0238     -0.00000
     60       2.2001     -0.00000
     61       2.8300     -0.00000
     62       2.9825     -0.00000
     63       3.7579     -0.00000
     64       3.8513     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4359      2.00000
      2     -13.4202      2.00000
      3     -13.2037      2.00000
      4     -13.1619      2.00000
      5     -12.8238      2.00000
      6     -12.3152      2.00000
      7      -9.2801      2.00000
      8      -9.2462      2.00000
      9      -9.1834      2.00000
     10      -9.1047      2.00000
     11      -9.0831      2.00000
     12      -9.0660      2.00000
     13      -9.0591      2.00000
     14      -9.0491      2.00000
     15      -9.0403      2.00000
     16      -9.0036      2.00000
     17      -8.9742      2.00000
     18      -8.9577      2.00000
     19      -8.9224      2.00000
     20      -8.9170      2.00000
     21      -8.8206      2.00000
     22      -8.8057      2.00000
     23      -8.7536      2.00000
     24      -8.7166      2.00000
     25      -8.7025      2.00000
     26      -8.6901      2.00000
     27      -8.6208      2.00000
     28      -8.5516      2.00000
     29      -8.5253      2.00000
     30      -8.5034      2.00000
     31      -8.4675      2.00000
     32      -8.4315      2.00000
     33      -8.3814      2.00000
     34      -8.3391      2.00000
     35      -8.2856      2.00000
     36      -8.2019      2.00000
     37      -5.0730      2.00000
     38      -4.8795      2.00000
     39      -4.5060      2.00000
     40      -4.2146      2.00000
     41      -4.0283      2.00000
     42      -3.9352      2.00000
     43      -3.1910      2.00000
     44      -3.1570      2.00000
     45      -2.7592      2.00000
     46      -2.6703      2.00000
     47      -2.6146      2.00000
     48      -2.5636      2.00000
     49      -2.5353      2.00000
     50      -2.3769      2.00000
     51      -2.2571      2.00000
     52      -2.0371      2.00001
     53      -1.9141      2.00040
     54      -1.5523      2.05901
     55       0.7731     -0.00000
     56       1.7997     -0.00000
     57       2.1561     -0.00000
     58       2.3359     -0.00000
     59       2.3873     -0.00000
     60       2.5843     -0.00000
     61       2.9109     -0.00000
     62       3.3506     -0.00000
     63       3.8986     -0.00000
     64       3.9811     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3579      2.00000
      2     -13.3517      2.00000
      3     -13.1451      2.00000
      4     -13.1044      2.00000
      5     -12.7664      2.00000
      6     -12.2552      2.00000
      7      -9.2068      2.00000
      8      -9.1738      2.00000
      9      -9.1303      2.00000
     10      -9.1113      2.00000
     11      -9.0892      2.00000
     12      -9.0599      2.00000
     13      -9.0400      2.00000
     14      -9.0354      2.00000
     15      -9.0101      2.00000
     16      -8.9646      2.00000
     17      -8.9498      2.00000
     18      -8.9381      2.00000
     19      -8.8445      2.00000
     20      -8.8318      2.00000
     21      -8.8160      2.00000
     22      -8.7815      2.00000
     23      -8.7421      2.00000
     24      -8.7226      2.00000
     25      -8.6740      2.00000
     26      -8.6474      2.00000
     27      -8.5389      2.00000
     28      -8.5195      2.00000
     29      -8.4726      2.00000
     30      -8.4633      2.00000
     31      -8.3987      2.00000
     32      -8.3607      2.00000
     33      -8.3330      2.00000
     34      -8.2943      2.00000
     35      -8.1982      2.00000
     36      -8.1027      2.00000
     37      -5.2150      2.00000
     38      -5.0845      2.00000
     39      -5.0069      2.00000
     40      -4.8722      2.00000
     41      -4.6581      2.00000
     42      -4.5385      2.00000
     43      -3.4699      2.00000
     44      -3.2911      2.00000
     45      -2.9163      2.00000
     46      -2.8242      2.00000
     47      -2.6852      2.00000
     48      -2.6566      2.00000
     49      -2.5954      2.00000
     50      -2.5343      2.00000
     51      -2.4850      2.00000
     52      -2.3664      2.00000
     53      -2.1552      2.00000
     54      -1.6286      2.06120
     55       0.9399     -0.00000
     56       2.1027     -0.00000
     57       2.1471     -0.00000
     58       2.2351     -0.00000
     59       2.6040     -0.00000
     60       2.6313     -0.00000
     61       2.9936     -0.00000
     62       3.3979     -0.00000
     63       3.7499     -0.00000
     64       4.0377     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3187      2.00000
      2     -13.3174      2.00000
      3     -13.1157      2.00000
      4     -13.0759      2.00000
      5     -12.7377      2.00000
      6     -12.2254      2.00000
      7      -9.1558      2.00000
      8      -9.1425      2.00000
      9      -9.1327      2.00000
     10      -9.1135      2.00000
     11      -9.1117      2.00000
     12      -9.0493      2.00000
     13      -9.0310      2.00000
     14      -9.0111      2.00000
     15      -8.9753      2.00000
     16      -8.9462      2.00000
     17      -8.9418      2.00000
     18      -8.9340      2.00000
     19      -8.8297      2.00000
     20      -8.7765      2.00000
     21      -8.7718      2.00000
     22      -8.7672      2.00000
     23      -8.7477      2.00000
     24      -8.7170      2.00000
     25      -8.6561      2.00000
     26      -8.6157      2.00000
     27      -8.5371      2.00000
     28      -8.4998      2.00000
     29      -8.4121      2.00000
     30      -8.4049      2.00000
     31      -8.3763      2.00000
     32      -8.2988      2.00000
     33      -8.2853      2.00000
     34      -8.2040      2.00000
     35      -8.1791      2.00000
     36      -8.0785      2.00000
     37      -5.3558      2.00000
     38      -5.3243      2.00000
     39      -5.2603      2.00000
     40      -5.2320      2.00000
     41      -5.1644      2.00000
     42      -4.8799      2.00000
     43      -3.2657      2.00000
     44      -3.0660      2.00000
     45      -2.9776      2.00000
     46      -2.9273      2.00000
     47      -2.7035      2.00000
     48      -2.6999      2.00000
     49      -2.6400      2.00000
     50      -2.5978      2.00000
     51      -2.5499      2.00000
     52      -2.4005      2.00000
     53      -2.3284      2.00000
     54      -1.6679      2.04363
     55       0.9557     -0.00000
     56       1.9165     -0.00000
     57       2.0827     -0.00000
     58       2.1602     -0.00000
     59       2.4546     -0.00000
     60       2.4744     -0.00000
     61       3.1642     -0.00000
     62       3.2658     -0.00000
     63       3.6772     -0.00000
     64       3.9723     -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
-19.807   0.000  -0.000   0.019  -0.000 -19.788   0.000  -0.000
  0.000 -19.859   0.011   0.000  -0.016   0.000 -19.839   0.010
 -0.000   0.011 -19.883   0.000   0.004  -0.000   0.010 -19.862
  0.019   0.000   0.000 -19.865   0.000   0.019   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.805  -0.000  -0.016   0.004
-19.788   0.000  -0.000   0.019  -0.000 -19.750   0.000  -0.000
  0.000 -19.839   0.010   0.000  -0.016   0.000 -19.800   0.010
 -0.000   0.010 -19.862   0.000   0.004  -0.000   0.010 -19.822
  0.019   0.000   0.000 -19.844   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.786  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.029  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.042  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.672   0.000  -0.000   1.017   0.000  -1.524  -0.000   0.000  -0.974  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.912   0.095   0.000   0.326  -0.000  -0.795  -0.079  -0.000  -0.307  -0.437   0.102  -0.087  -0.080  -0.000  -0.053
 -0.000   0.095   2.666   0.000   0.323   0.000  -0.079  -0.598  -0.000  -0.304   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.017   0.000   0.000   3.866   0.000  -0.976  -0.000  -0.000  -1.733  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.326   0.323   0.000   4.715  -0.000  -0.306  -0.303  -0.000  -2.529  -0.145   0.099  -0.493  -0.209  -0.000   0.018
 -1.524  -0.000   0.000  -0.976  -0.000   1.379   0.000  -0.000   0.933   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.795  -0.079  -0.000  -0.306   0.000   0.680   0.064   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.598  -0.000  -0.303  -0.000   0.064   0.528   0.000   0.285  -0.669   0.168   0.125   0.044  -0.000  -0.028
 -0.974  -0.000  -0.000  -1.733  -0.000   0.933   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.307  -0.304  -0.000  -2.529   0.000   0.288   0.285   0.000   2.346   0.137  -0.092   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.145   0.000   0.446  -0.669   0.000   0.137   2.641  -0.667  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.107   0.000   0.099  -0.000  -0.135   0.168  -0.000  -0.092  -0.667   0.211   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.493   0.000   0.145   0.125   0.000   0.526  -0.081   0.006   0.196   0.048   0.000  -0.040
 -0.000  -0.080   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.110   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0190: real time      0.0190
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0950: real time      0.0950
    STRESS:  cpu time      0.2316: real time      0.2318
    FORCOR:  cpu time      0.0073: real time      0.0073
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0004: real time      0.0004
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5924.28515  5838.45232-10519.84887    -0.07997   -44.44169     0.01298
  Hartree  8684.27077  8629.79176 -6806.34035    -0.03694   -24.55347     0.00721
  E(xc)    -506.43976  -506.60168  -507.97703    -0.00020    -0.10810     0.00003
  Local  -15773.54273-15634.69834 16151.88784     0.11360    66.24561    -0.01997
  n-local   -78.19424   -79.04305   -81.61865    -0.00093     0.11501     0.00013
  augment    90.13735    89.80887    87.90386    -0.00038    -0.18629    -0.00024
  Kinetic  1381.19660  1383.37509  1397.65698     0.00278     3.13282    -0.00049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.63427    -2.26244    -1.68363    -0.00205     0.20388    -0.00035
  in kB      -5.30620    -7.34576    -5.46647    -0.00665     0.66197    -0.00112
  external pressure =       -6.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.742E-02 -.407E+02 0.114E+04   -.725E-02 0.359E+02 -.114E+04   -.121E-02 0.385E+01 -.457E+01   -.328E-05 -.510E-03 0.281E-02
   -.116E-01 -.168E+01 0.185E+03   0.116E-01 0.110E+01 -.184E+03   -.492E-03 0.578E+00 -.955E+00   -.773E-05 0.671E-02 -.617E-02
   -.130E-01 0.674E+02 -.855E+03   0.128E-01 -.666E+02 0.856E+03   -.125E-03 -.893E+00 -.133E+01   -.420E-04 0.200E-01 -.206E-02
   -.511E-02 0.942E+01 0.831E+03   0.496E-02 -.743E+01 -.833E+03   -.571E-03 -.148E+01 0.132E+01   0.499E-05 0.793E-03 0.674E-02
   -.103E-01 -.114E+02 -.132E+03   0.104E-01 0.117E+02 0.131E+03   -.594E-03 -.195E+00 0.880E+00   -.770E-07 -.140E-01 0.197E-01
   -.969E-02 -.800E+02 -.109E+04   0.971E-02 0.774E+02 0.109E+04   -.671E-03 0.257E+01 0.499E+00   0.327E-04 -.431E-02 0.368E-02
   0.595E-02 0.330E+02 0.602E+03   -.624E-02 -.356E+02 -.606E+03   0.139E-03 0.289E+01 0.375E+01   0.132E-05 0.143E-03 0.225E-02
   0.124E-01 0.141E+01 0.985E+02   -.134E-01 -.185E+01 -.993E+02   0.601E-03 0.457E+00 0.859E+00   0.420E-04 -.105E-01 0.683E-03
   0.629E-02 -.558E+02 -.457E+03   -.699E-02 0.578E+02 0.458E+03   0.253E-03 -.209E+01 -.198E+00   0.411E-04 -.265E-01 -.136E-01
   -.611E-02 -.702E+01 0.405E+03   0.631E-02 0.721E+01 -.404E+03   0.116E-03 -.389E-01 -.136E+01   0.206E-05 0.508E-03 0.924E-03
   0.548E-02 0.899E+01 -.625E+02   -.612E-02 -.906E+01 0.628E+02   0.192E-03 0.799E-01 -.301E+00   0.596E-04 0.836E-02 -.188E-02
   0.147E-01 0.680E+02 -.660E+03   -.157E-01 -.706E+02 0.665E+03   0.504E-03 0.260E+01 -.529E+01   0.106E-03 0.842E-02 0.731E-02
 -----------------------------------------------------------------------------------------------
   -.360E-02 -.831E+01 0.667E+01   -.289E-13 -.142E-13 -.114E-12   -.186E-02 0.832E+01 -.669E+01   0.237E-03 -.110E-01 0.204E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000613     -0.891674      0.913533
      2.22726      5.08680      4.14177        -0.000088     -0.003430      0.043845
      0.12397      5.29847      7.83506         0.000065     -0.055398      0.036572
      2.22726      1.70963      1.66682        -0.000287      0.506903     -0.176948
      0.12395      1.73137      5.37320        -0.000043      0.025470     -0.094860
      2.22727      1.45226      8.51252        -0.000186     -0.030816     -0.048027
      0.12405      2.55350      0.45258         0.000285      0.295404     -0.200549
      2.22731      2.52949      4.16147         0.000055      0.012391     -0.015042
      0.12411      2.65117      7.81587         0.000026     -0.030895     -0.040068
      2.22726      5.97495      1.66682         0.000753      0.147767     -0.437259
      0.12411      5.98565      5.32065         0.000048      0.021199      0.001187
      2.22734      5.93204      9.11136        -0.000015      0.003079      0.017615
 -----------------------------------------------------------------------------------
    total drift:                               -0.005217     -0.002983     -0.006266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.28518602 eV

  energy  without entropy=      -35.30642092  energy(sigma->0) =      -35.29226432
 
 d Force = 0.6066870E-02[ 0.309E-02, 0.905E-02]  d Energy = 0.6085770E-02-0.189E-04
 d Force =-0.1354631E+02[-0.136E+02,-0.135E+02]  d Ewald  =-0.1354663E+02 0.321E-03


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


    POTLOK:  cpu time      0.0087: real time      0.0087


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


 stress matrix after NEB project (eV)
     -1.63427     -0.00205     -0.00035
     -0.00205     -2.26244      0.20388
     -0.00035      0.20388     -1.68363
  FORCES: max atom, RMS     0.098220    0.043736
  FORCE total and by dimension    0.151507    0.094860
  Stress total and by dimension    3.272188    2.262437
 Conjugate gradient step on ions:
 trial-energy change:   -0.006086  1 .order   -0.006067   -0.009047   -0.003087
  (g-gl).g = 0.261E-02      g.g   = 0.390E-02  gl.gl    = 0.294E-01
 g(Force)  = 0.390E-02   g(Stress)= 0.000E+00 ortho     = 0.762E-03
 gamma     =   0.08866
 trial     =   2.27968
 opt step  =   3.46044  (harmonic =   3.46044) maximal distance =0.01912943
 next E    =   -35.285967   (d E  =  -0.00687)


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


    WAVPRE:  cpu time      0.0021: real time      0.0146
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0434: real time      0.0436
     LOOP+:  cpu time      3.7807: real time      3.8543


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5103: real time      0.5103
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0178: real time      0.0192
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5381: real time      0.5399

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8120881E-03  (-0.1354954E+00)
 number of electron     107.9999831 magnetization 
 augmentation part       29.7643188 magnetization 

 Broyden mixing:
  rms(total) = 0.33599E-01    rms(broyden)= 0.33598E-01
  rms(prec ) = 0.33957E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1249.94119156
  -Hartree energ DENC   =    -10514.80856637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62192314
  PAW double counting   =     10809.79051950   -10582.52947777
  entropy T*S    EENTRO =         0.02125891
  eigenvalues    EBANDS =      -799.93083679
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28437472 eV

  energy without entropy =      -35.30563363  energy(sigma->0) =      -35.29146102


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0204
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5604: real time      0.5605
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5898: real time      0.6019

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1700295E-02  (-0.1938483E-02)
 number of electron     107.9999831 magnetization 
 augmentation part       29.7641184 magnetization 

 Broyden mixing:
  rms(total) = 0.11615E-01    rms(broyden)= 0.11613E-01
  rms(prec ) = 0.12003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8164
  0.8164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1249.94119156
  -Hartree energ DENC   =    -10514.82058037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62165388
  PAW double counting   =     10811.15733874   -10583.90368007
  entropy T*S    EENTRO =         0.02125402
  eigenvalues    EBANDS =      -799.91286587
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28607502 eV

  energy without entropy =      -35.30732903  energy(sigma->0) =      -35.29315969


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0198
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5748: real time      0.5766
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6041: real time      0.6175

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.5397586E-04  (-0.3214610E-04)
 number of electron     107.9999831 magnetization 
 augmentation part       29.7642666 magnetization 

 Broyden mixing:
  rms(total) = 0.88173E-02    rms(broyden)= 0.88173E-02
  rms(prec ) = 0.90054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5032
  1.1074  1.8991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1249.94119156
  -Hartree energ DENC   =    -10514.80013408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62160209
  PAW double counting   =     10811.42072605   -10584.16814227
  entropy T*S    EENTRO =         0.02123321
  eigenvalues    EBANDS =      -799.93211071
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28602104 eV

  energy without entropy =      -35.30725425  energy(sigma->0) =      -35.29309878


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0200
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5591: real time      0.5592
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5883: real time      0.6003

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.3226956E-04  (-0.1830603E-04)
 number of electron     107.9999831 magnetization 
 augmentation part       29.7643689 magnetization 

 Broyden mixing:
  rms(total) = 0.27150E-02    rms(broyden)= 0.27149E-02
  rms(prec ) = 0.27648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4086
  2.2501  1.1528  0.8228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1249.94119156
  -Hartree energ DENC   =    -10514.77055850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62178218
  PAW double counting   =     10812.02044844   -10584.77051382
  entropy T*S    EENTRO =         0.02119631
  eigenvalues    EBANDS =      -799.95914804
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28598877 eV

  energy without entropy =      -35.30718508  energy(sigma->0) =      -35.29305421


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0195
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4954: real time      0.4971
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5062: real time      0.5191

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4340109E-05  (-0.5060821E-05)
 number of electron     107.9999831 magnetization 
 augmentation part       29.7643689 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1249.94119156
  -Hartree energ DENC   =    -10514.75376106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62169030
  PAW double counting   =     10812.20014663   -10584.95065019
  entropy T*S    EENTRO =         0.02119176
  eigenvalues    EBANDS =      -799.97541521
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28599311 eV

  energy without entropy =      -35.30718487  energy(sigma->0) =      -35.29305703


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4501       2 -42.1165       3 -41.8695       4 -41.7086       5 -42.0659
       6 -42.3515       7 -91.1563       8 -91.8259       9 -92.0964      10 -92.1438
      11 -91.8977      12 -91.5039
 
 
 
 E-fermi :  -1.3397     XC(G=0):  -6.2821     alpha+bet : -4.2771

 Fermi energy:        -1.3396652722

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5831      2.00000
      2     -13.4740      2.00000
      3     -13.2780      2.00000
      4     -13.1032      2.00000
      5     -12.8260      2.00000
      6     -12.3392      2.00000
      7      -9.3026      2.00000
      8      -9.3009      2.00000
      9      -9.2116      2.00000
     10      -9.1420      2.00000
     11      -9.1081      2.00000
     12      -9.0868      2.00000
     13      -9.0630      2.00000
     14      -9.0531      2.00000
     15      -9.0397      2.00000
     16      -9.0312      2.00000
     17      -9.0128      2.00000
     18      -9.0031      2.00000
     19      -8.9182      2.00000
     20      -8.8958      2.00000
     21      -8.8402      2.00000
     22      -8.7617      2.00000
     23      -8.7404      2.00000
     24      -8.7367      2.00000
     25      -8.7147      2.00000
     26      -8.6805      2.00000
     27      -8.6462      2.00000
     28      -8.5464      2.00000
     29      -8.5416      2.00000
     30      -8.4703      2.00000
     31      -8.4110      2.00000
     32      -8.3900      2.00000
     33      -8.3128      2.00000
     34      -8.3020      2.00000
     35      -8.1848      2.00000
     36      -8.1426      2.00000
     37      -5.5010      2.00000
     38      -5.0970      2.00000
     39      -5.0288      2.00000
     40      -4.2512      2.00000
     41      -4.0695      2.00000
     42      -3.5578      2.00000
     43      -3.1214      2.00000
     44      -3.0227      2.00000
     45      -2.7761      2.00000
     46      -2.4056      2.00000
     47      -2.2914      2.00000
     48      -2.1052      2.00000
     49      -1.9926      2.00004
     50      -1.9228      2.00030
     51      -1.7185      2.02216
     52      -1.5556      2.06309
     53      -1.5417      2.05234
     54      -1.3425      1.02421
     55      -0.3256     -0.00000
     56       0.4931     -0.00000
     57       1.4800     -0.00000
     58       1.6993     -0.00000
     59       2.2830     -0.00000
     60       2.4070     -0.00000
     61       2.8961     -0.00000
     62       3.1849     -0.00000
     63       3.7108     -0.00000
     64       4.1820      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5312      2.00000
      2     -13.4367      2.00000
      3     -13.2420      2.00000
      4     -13.0876      2.00000
      5     -12.8064      2.00000
      6     -12.3132      2.00000
      7      -9.2761      2.00000
      8      -9.2738      2.00000
      9      -9.1731      2.00000
     10      -9.1050      2.00000
     11      -9.0937      2.00000
     12      -9.0789      2.00000
     13      -9.0556      2.00000
     14      -9.0469      2.00000
     15      -9.0409      2.00000
     16      -9.0166      2.00000
     17      -9.0014      2.00000
     18      -8.9886      2.00000
     19      -8.9189      2.00000
     20      -8.8587      2.00000
     21      -8.8233      2.00000
     22      -8.7649      2.00000
     23      -8.7423      2.00000
     24      -8.7394      2.00000
     25      -8.6938      2.00000
     26      -8.6766      2.00000
     27      -8.6427      2.00000
     28      -8.5351      2.00000
     29      -8.5290      2.00000
     30      -8.4940      2.00000
     31      -8.3765      2.00000
     32      -8.3550      2.00000
     33      -8.3263      2.00000
     34      -8.2470      2.00000
     35      -8.1568      2.00000
     36      -8.1021      2.00000
     37      -5.3870      2.00000
     38      -5.0166      2.00000
     39      -4.9670      2.00000
     40      -4.3045      2.00000
     41      -4.0495      2.00000
     42      -3.6272      2.00000
     43      -3.6089      2.00000
     44      -3.3117      2.00000
     45      -3.1303      2.00000
     46      -3.0499      2.00000
     47      -2.5880      2.00000
     48      -2.4343      2.00000
     49      -2.3183      2.00000
     50      -2.0532      2.00001
     51      -1.9410      2.00018
     52      -1.8597      2.00146
     53      -1.8003      2.00533
     54      -1.4960      1.97033
     55       0.2267     -0.00000
     56       0.9754     -0.00000
     57       1.8610     -0.00000
     58       2.2520     -0.00000
     59       2.7888     -0.00000
     60       2.9849     -0.00000
     61       3.0954     -0.00000
     62       3.4510     -0.00000
     63       3.7948     -0.00000
     64       4.1813      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4230      2.00000
      2     -13.3629      2.00000
      3     -13.1619      2.00000
      4     -13.0667      2.00000
      5     -12.7671      2.00000
      6     -12.2608      2.00000
      7      -9.1992      2.00000
      8      -9.1977      2.00000
      9      -9.1163      2.00000
     10      -9.0974      2.00000
     11      -9.0916      2.00000
     12      -9.0558      2.00000
     13      -9.0325      2.00000
     14      -9.0292      2.00000
     15      -9.0227      2.00000
     16      -8.9864      2.00000
     17      -8.9471      2.00000
     18      -8.9104      2.00000
     19      -8.8927      2.00000
     20      -8.8251      2.00000
     21      -8.7995      2.00000
     22      -8.7664      2.00000
     23      -8.7440      2.00000
     24      -8.6964      2.00000
     25      -8.6850      2.00000
     26      -8.6481      2.00000
     27      -8.5737      2.00000
     28      -8.5424      2.00000
     29      -8.4923      2.00000
     30      -8.4516      2.00000
     31      -8.3759      2.00000
     32      -8.3303      2.00000
     33      -8.2391      2.00000
     34      -8.1538      2.00000
     35      -8.1219      2.00000
     36      -8.0663      2.00000
     37      -5.1968      2.00000
     38      -5.0902      2.00000
     39      -4.9221      2.00000
     40      -4.7053      2.00000
     41      -4.4252      2.00000
     42      -4.1060      2.00000
     43      -3.9484      2.00000
     44      -3.7595      2.00000
     45      -3.6393      2.00000
     46      -3.3125      2.00000
     47      -3.1870      2.00000
     48      -2.7701      2.00000
     49      -2.6929      2.00000
     50      -2.4719      2.00000
     51      -2.3119      2.00000
     52      -2.1601      2.00000
     53      -2.0710      2.00000
     54      -1.5889      2.07078
     55       0.7140     -0.00000
     56       1.7489     -0.00000
     57       2.1044     -0.00000
     58       2.6572     -0.00000
     59       2.7524     -0.00000
     60       3.0571     -0.00000
     61       3.1334     -0.00000
     62       3.6873     -0.00000
     63       3.9752     -0.00000
     64       4.2916      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3656      2.00000
      2     -13.3275      2.00000
      3     -13.1028      2.00000
      4     -13.0764      2.00000
      5     -12.7473      2.00000
      6     -12.2344      2.00000
      7      -9.1508      2.00000
      8      -9.1470      2.00000
      9      -9.1234      2.00000
     10      -9.1074      2.00000
     11      -9.0873      2.00000
     12      -9.0578      2.00000
     13      -9.0272      2.00000
     14      -8.9995      2.00000
     15      -8.9891      2.00000
     16      -8.9800      2.00000
     17      -8.9083      2.00000
     18      -8.8915      2.00000
     19      -8.8505      2.00000
     20      -8.8367      2.00000
     21      -8.7718      2.00000
     22      -8.7476      2.00000
     23      -8.7220      2.00000
     24      -8.7133      2.00000
     25      -8.6340      2.00000
     26      -8.5980      2.00000
     27      -8.5567      2.00000
     28      -8.5438      2.00000
     29      -8.4153      2.00000
     30      -8.3893      2.00000
     31      -8.3891      2.00000
     32      -8.2728      2.00000
     33      -8.2091      2.00000
     34      -8.1975      2.00000
     35      -8.1130      2.00000
     36      -8.0725      2.00000
     37      -5.2539      2.00000
     38      -5.1865      2.00000
     39      -5.0961      2.00000
     40      -4.9862      2.00000
     41      -4.5790      2.00000
     42      -4.4502      2.00000
     43      -3.9872      2.00000
     44      -3.7827      2.00000
     45      -3.5982      2.00000
     46      -3.5250      2.00000
     47      -3.0642      2.00000
     48      -2.9537      2.00000
     49      -2.8248      2.00000
     50      -2.7033      2.00000
     51      -2.4403      2.00000
     52      -2.4231      2.00000
     53      -2.2098      2.00000
     54      -1.6326      2.05841
     55       0.8434     -0.00000
     56       2.0793     -0.00000
     57       2.3800     -0.00000
     58       2.3813     -0.00000
     59       2.7522     -0.00000
     60       2.8210     -0.00000
     61       3.0783     -0.00000
     62       3.7072     -0.00000
     63       4.1008     -0.00000
     64       4.4002      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5470      2.00000
      2     -13.4584      2.00000
      3     -13.2612      2.00000
      4     -13.1374      2.00000
      5     -12.8391      2.00000
      6     -12.3402      2.00000
      7      -9.3013      2.00000
      8      -9.2936      2.00000
      9      -9.2131      2.00000
     10      -9.1444      2.00000
     11      -9.1065      2.00000
     12      -9.0817      2.00000
     13      -9.0524      2.00000
     14      -9.0522      2.00000
     15      -9.0337      2.00000
     16      -9.0295      2.00000
     17      -9.0080      2.00000
     18      -9.0027      2.00000
     19      -8.9284      2.00000
     20      -8.9196      2.00000
     21      -8.8467      2.00000
     22      -8.7544      2.00000
     23      -8.7384      2.00000
     24      -8.7234      2.00000
     25      -8.7164      2.00000
     26      -8.6962      2.00000
     27      -8.6551      2.00000
     28      -8.5495      2.00000
     29      -8.5439      2.00000
     30      -8.4786      2.00000
     31      -8.4484      2.00000
     32      -8.4088      2.00000
     33      -8.3869      2.00000
     34      -8.3147      2.00000
     35      -8.2954      2.00000
     36      -8.1994      2.00000
     37      -5.2084      2.00000
     38      -4.9472      2.00000
     39      -4.8332      2.00000
     40      -4.4105      2.00000
     41      -3.7472      2.00000
     42      -3.4027      2.00000
     43      -3.1490      2.00000
     44      -2.9917      2.00000
     45      -2.6924      2.00000
     46      -2.6392      2.00000
     47      -2.3354      2.00000
     48      -2.2551      2.00000
     49      -2.1288      2.00000
     50      -2.0169      2.00002
     51      -1.8572      2.00155
     52      -1.6771      2.03822
     53      -1.5459      2.05617
     54      -1.4402      1.74313
     55       0.2244     -0.00000
     56       0.8478     -0.00000
     57       1.5184     -0.00000
     58       1.7383     -0.00000
     59       2.2045     -0.00000
     60       2.3697     -0.00000
     61       2.8695     -0.00000
     62       3.0096     -0.00000
     63       3.9407     -0.00000
     64       4.1154     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5003      2.00000
      2     -13.4231      2.00000
      3     -13.2274      2.00000
      4     -13.1167      2.00000
      5     -12.8153      2.00000
      6     -12.3121      2.00000
      7      -9.2735      2.00000
      8      -9.2697      2.00000
      9      -9.1748      2.00000
     10      -9.1037      2.00000
     11      -9.0955      2.00000
     12      -9.0775      2.00000
     13      -9.0541      2.00000
     14      -9.0442      2.00000
     15      -9.0419      2.00000
     16      -9.0105      2.00000
     17      -8.9955      2.00000
     18      -8.9775      2.00000
     19      -8.9253      2.00000
     20      -8.8816      2.00000
     21      -8.8362      2.00000
     22      -8.7615      2.00000
     23      -8.7483      2.00000
     24      -8.7196      2.00000
     25      -8.7038      2.00000
     26      -8.6936      2.00000
     27      -8.6244      2.00000
     28      -8.5383      2.00000
     29      -8.5315      2.00000
     30      -8.5032      2.00000
     31      -8.3990      2.00000
     32      -8.3657      2.00000
     33      -8.3512      2.00000
     34      -8.3205      2.00000
     35      -8.2604      2.00000
     36      -8.1492      2.00000
     37      -5.1526      2.00000
     38      -4.9333      2.00000
     39      -4.8061      2.00000
     40      -4.4673      2.00000
     41      -3.9683      2.00000
     42      -3.4691      2.00000
     43      -3.3927      2.00000
     44      -3.2853      2.00000
     45      -3.1166      2.00000
     46      -2.9315      2.00000
     47      -2.8123      2.00000
     48      -2.5432      2.00000
     49      -2.2945      2.00000
     50      -2.0649      2.00000
     51      -2.0389      2.00001
     52      -1.9299      2.00024
     53      -1.8499      2.00184
     54      -1.5386      2.04913
     55       0.5207     -0.00000
     56       1.2768     -0.00000
     57       1.9044     -0.00000
     58       2.2805     -0.00000
     59       2.6043     -0.00000
     60       2.8204     -0.00000
     61       3.0669     -0.00000
     62       3.4774     -0.00000
     63       4.0009     -0.00000
     64       4.2038      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5003      2.00000
      2     -13.4231      2.00000
      3     -13.2274      2.00000
      4     -13.1167      2.00000
      5     -12.8153      2.00000
      6     -12.3121      2.00000
      7      -9.2735      2.00000
      8      -9.2697      2.00000
      9      -9.1748      2.00000
     10      -9.1036      2.00000
     11      -9.0955      2.00000
     12      -9.0774      2.00000
     13      -9.0541      2.00000
     14      -9.0442      2.00000
     15      -9.0419      2.00000
     16      -9.0105      2.00000
     17      -8.9954      2.00000
     18      -8.9776      2.00000
     19      -8.9254      2.00000
     20      -8.8816      2.00000
     21      -8.8362      2.00000
     22      -8.7615      2.00000
     23      -8.7483      2.00000
     24      -8.7196      2.00000
     25      -8.7038      2.00000
     26      -8.6936      2.00000
     27      -8.6244      2.00000
     28      -8.5383      2.00000
     29      -8.5315      2.00000
     30      -8.5032      2.00000
     31      -8.3990      2.00000
     32      -8.3657      2.00000
     33      -8.3512      2.00000
     34      -8.3205      2.00000
     35      -8.2604      2.00000
     36      -8.1492      2.00000
     37      -5.1525      2.00000
     38      -4.9332      2.00000
     39      -4.8061      2.00000
     40      -4.4673      2.00000
     41      -3.9683      2.00000
     42      -3.4691      2.00000
     43      -3.3927      2.00000
     44      -3.2855      2.00000
     45      -3.1167      2.00000
     46      -2.9315      2.00000
     47      -2.8125      2.00000
     48      -2.5433      2.00000
     49      -2.2945      2.00000
     50      -2.0649      2.00000
     51      -2.0387      2.00001
     52      -1.9300      2.00024
     53      -1.8498      2.00184
     54      -1.5386      2.04915
     55       0.5207     -0.00000
     56       1.2768     -0.00000
     57       1.9045     -0.00000
     58       2.2805     -0.00000
     59       2.6043     -0.00000
     60       2.8204     -0.00000
     61       3.0669     -0.00000
     62       3.4774     -0.00000
     63       4.0008     -0.00000
     64       4.2038      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4049      2.00000
      2     -13.3527      2.00000
      3     -13.1535      2.00000
      4     -13.0826      2.00000
      5     -12.7674      2.00000
      6     -12.2560      2.00000
      7      -9.1989      2.00000
      8      -9.1937      2.00000
      9      -9.1190      2.00000
     10      -9.1022      2.00000
     11      -9.0965      2.00000
     12      -9.0541      2.00000
     13      -9.0422      2.00000
     14      -9.0297      2.00000
     15      -9.0204      2.00000
     16      -8.9794      2.00000
     17      -8.9555      2.00000
     18      -8.9105      2.00000
     19      -8.8822      2.00000
     20      -8.8237      2.00000
     21      -8.8038      2.00000
     22      -8.7699      2.00000
     23      -8.7399      2.00000
     24      -8.7212      2.00000
     25      -8.6755      2.00000
     26      -8.6510      2.00000
     27      -8.5579      2.00000
     28      -8.5410      2.00000
     29      -8.4947      2.00000
     30      -8.4439      2.00000
     31      -8.3802      2.00000
     32      -8.3340      2.00000
     33      -8.2739      2.00000
     34      -8.2216      2.00000
     35      -8.1821      2.00000
     36      -8.0859      2.00000
     37      -5.1846      2.00000
     38      -5.1399      2.00000
     39      -4.9100      2.00000
     40      -4.8670      2.00000
     41      -4.6128      2.00000
     42      -4.2067      2.00000
     43      -3.7072      2.00000
     44      -3.5436      2.00000
     45      -3.3916      2.00000
     46      -3.0651      2.00000
     47      -2.9625      2.00000
     48      -2.8697      2.00000
     49      -2.5612      2.00000
     50      -2.3706      2.00000
     51      -2.3057      2.00000
     52      -2.2575      2.00000
     53      -2.1132      2.00000
     54      -1.6013      2.06901
     55       0.7934     -0.00000
     56       1.7959     -0.00000
     57       1.9812     -0.00000
     58       2.5859     -0.00000
     59       2.7554     -0.00000
     60       2.9261     -0.00000
     61       3.1700     -0.00000
     62       3.8698     -0.00000
     63       3.9601     -0.00000
     64       4.0578     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4049      2.00000
      2     -13.3527      2.00000
      3     -13.1535      2.00000
      4     -13.0826      2.00000
      5     -12.7674      2.00000
      6     -12.2560      2.00000
      7      -9.1989      2.00000
      8      -9.1937      2.00000
      9      -9.1190      2.00000
     10      -9.1022      2.00000
     11      -9.0965      2.00000
     12      -9.0541      2.00000
     13      -9.0422      2.00000
     14      -9.0297      2.00000
     15      -9.0204      2.00000
     16      -8.9794      2.00000
     17      -8.9554      2.00000
     18      -8.9105      2.00000
     19      -8.8822      2.00000
     20      -8.8238      2.00000
     21      -8.8038      2.00000
     22      -8.7699      2.00000
     23      -8.7399      2.00000
     24      -8.7212      2.00000
     25      -8.6755      2.00000
     26      -8.6510      2.00000
     27      -8.5579      2.00000
     28      -8.5410      2.00000
     29      -8.4947      2.00000
     30      -8.4439      2.00000
     31      -8.3802      2.00000
     32      -8.3340      2.00000
     33      -8.2739      2.00000
     34      -8.2216      2.00000
     35      -8.1821      2.00000
     36      -8.0859      2.00000
     37      -5.1844      2.00000
     38      -5.1398      2.00000
     39      -4.9101      2.00000
     40      -4.8671      2.00000
     41      -4.6128      2.00000
     42      -4.2067      2.00000
     43      -3.7073      2.00000
     44      -3.5437      2.00000
     45      -3.3916      2.00000
     46      -3.0651      2.00000
     47      -2.9625      2.00000
     48      -2.8696      2.00000
     49      -2.5612      2.00000
     50      -2.3706      2.00000
     51      -2.3057      2.00000
     52      -2.2575      2.00000
     53      -2.1132      2.00000
     54      -1.6013      2.06901
     55       0.7934     -0.00000
     56       1.7960     -0.00000
     57       1.9812     -0.00000
     58       2.5858     -0.00000
     59       2.7554     -0.00000
     60       2.9261     -0.00000
     61       3.1699     -0.00000
     62       3.8698     -0.00000
     63       3.9601     -0.00000
     64       4.0579     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3560      2.00000
      2     -13.3178      2.00000
      3     -13.1048      2.00000
      4     -13.0778      2.00000
      5     -12.7432      2.00000
      6     -12.2279      2.00000
      7      -9.1497      2.00000
      8      -9.1460      2.00000
      9      -9.1296      2.00000
     10      -9.1159      2.00000
     11      -9.0970      2.00000
     12      -9.0504      2.00000
     13      -9.0339      2.00000
     14      -9.0024      2.00000
     15      -8.9824      2.00000
     16      -8.9727      2.00000
     17      -8.9282      2.00000
     18      -8.9120      2.00000
     19      -8.8352      2.00000
     20      -8.8162      2.00000
     21      -8.7735      2.00000
     22      -8.7498      2.00000
     23      -8.7242      2.00000
     24      -8.7200      2.00000
     25      -8.6460      2.00000
     26      -8.6084      2.00000
     27      -8.5473      2.00000
     28      -8.5287      2.00000
     29      -8.4139      2.00000
     30      -8.3952      2.00000
     31      -8.3849      2.00000
     32      -8.2781      2.00000
     33      -8.2436      2.00000
     34      -8.2052      2.00000
     35      -8.1459      2.00000
     36      -8.0749      2.00000
     37      -5.3330      2.00000
     38      -5.3260      2.00000
     39      -5.1739      2.00000
     40      -5.1107      2.00000
     41      -4.8941      2.00000
     42      -4.6806      2.00000
     43      -3.4763      2.00000
     44      -3.4598      2.00000
     45      -3.3632      2.00000
     46      -3.3437      2.00000
     47      -2.8809      2.00000
     48      -2.7309      2.00000
     49      -2.6129      2.00000
     50      -2.6108      2.00000
     51      -2.5322      2.00000
     52      -2.4839      2.00000
     53      -2.2475      2.00000
     54      -1.6305      2.05929
     55       0.8581     -0.00000
     56       1.8496     -0.00000
     57       2.1377     -0.00000
     58       2.2888     -0.00000
     59       2.6459     -0.00000
     60       2.8410     -0.00000
     61       3.3008     -0.00000
     62       3.7965     -0.00000
     63       3.9351     -0.00000
     64       4.0293     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.5029      2.00000
      2     -13.4449      2.00000
      3     -13.2249      2.00000
      4     -13.1961      2.00000
      5     -12.8531      2.00000
      6     -12.3413      2.00000
      7      -9.3007      2.00000
      8      -9.2853      2.00000
      9      -9.2146      2.00000
     10      -9.1419      2.00000
     11      -9.1091      2.00000
     12      -9.0855      2.00000
     13      -9.0499      2.00000
     14      -9.0404      2.00000
     15      -9.0282      2.00000
     16      -9.0137      2.00000
     17      -9.0001      2.00000
     18      -8.9829      2.00000
     19      -8.9572      2.00000
     20      -8.9417      2.00000
     21      -8.8184      2.00000
     22      -8.7933      2.00000
     23      -8.7462      2.00000
     24      -8.7407      2.00000
     25      -8.7123      2.00000
     26      -8.7014      2.00000
     27      -8.6664      2.00000
     28      -8.5527      2.00000
     29      -8.5357      2.00000
     30      -8.5281      2.00000
     31      -8.4867      2.00000
     32      -8.4795      2.00000
     33      -8.4117      2.00000
     34      -8.3280      2.00000
     35      -8.3165      2.00000
     36      -8.2560      2.00000
     37      -5.0793      2.00000
     38      -4.8858      2.00000
     39      -4.3646      2.00000
     40      -4.0663      2.00000
     41      -3.8258      2.00000
     42      -3.7585      2.00000
     43      -2.7517      2.00000
     44      -2.7439      2.00000
     45      -2.7063      2.00000
     46      -2.6701      2.00000
     47      -2.5942      2.00000
     48      -2.3963      2.00000
     49      -2.3202      2.00000
     50      -2.2172      2.00000
     51      -1.8677      2.00121
     52      -1.8254      2.00317
     53      -1.5593      2.06509
     54      -1.5398      2.05041
     55       0.5760     -0.00000
     56       1.3448     -0.00000
     57       1.8136     -0.00000
     58       1.8680     -0.00000
     59       2.0274     -0.00000
     60       2.2035     -0.00000
     61       2.8329     -0.00000
     62       2.9844     -0.00000
     63       3.7613     -0.00000
     64       3.8419     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4639      2.00000
      2     -13.4107      2.00000
      3     -13.1956      2.00000
      4     -13.1668      2.00000
      5     -12.8247      2.00000
      6     -12.3111      2.00000
      7      -9.2733      2.00000
      8      -9.2636      2.00000
      9      -9.1765      2.00000
     10      -9.0985      2.00000
     11      -9.0953      2.00000
     12      -9.0752      2.00000
     13      -9.0526      2.00000
     14      -9.0506      2.00000
     15      -9.0428      2.00000
     16      -9.0086      2.00000
     17      -8.9747      2.00000
     18      -8.9589      2.00000
     19      -8.9250      2.00000
     20      -8.9149      2.00000
     21      -8.8180      2.00000
     22      -8.8064      2.00000
     23      -8.7534      2.00000
     24      -8.7179      2.00000
     25      -8.7037      2.00000
     26      -8.6874      2.00000
     27      -8.6224      2.00000
     28      -8.5505      2.00000
     29      -8.5294      2.00000
     30      -8.5062      2.00000
     31      -8.4704      2.00000
     32      -8.4290      2.00000
     33      -8.3795      2.00000
     34      -8.3363      2.00000
     35      -8.2866      2.00000
     36      -8.1992      2.00000
     37      -5.0678      2.00000
     38      -4.8873      2.00000
     39      -4.5062      2.00000
     40      -4.2180      2.00000
     41      -4.0258      2.00000
     42      -3.9359      2.00000
     43      -3.2017      2.00000
     44      -3.1573      2.00000
     45      -2.7539      2.00000
     46      -2.6759      2.00000
     47      -2.6154      2.00000
     48      -2.5611      2.00000
     49      -2.5336      2.00000
     50      -2.3782      2.00000
     51      -2.2561      2.00000
     52      -2.0338      2.00001
     53      -1.9194      2.00033
     54      -1.5492      2.05882
     55       0.7795     -0.00000
     56       1.8015     -0.00000
     57       2.1560     -0.00000
     58       2.3326     -0.00000
     59       2.3895     -0.00000
     60       2.5869     -0.00000
     61       2.9048     -0.00000
     62       3.3556     -0.00000
     63       3.8963     -0.00000
     64       3.9871     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3854      2.00000
      2     -13.3420      2.00000
      3     -13.1367      2.00000
      4     -13.1086      2.00000
      5     -12.7677      2.00000
      6     -12.2511      2.00000
      7      -9.2001      2.00000
      8      -9.1889      2.00000
      9      -9.1236      2.00000
     10      -9.1048      2.00000
     11      -9.1018      2.00000
     12      -9.0535      2.00000
     13      -9.0488      2.00000
     14      -9.0293      2.00000
     15      -9.0219      2.00000
     16      -8.9692      2.00000
     17      -8.9505      2.00000
     18      -8.9383      2.00000
     19      -8.8416      2.00000
     20      -8.8321      2.00000
     21      -8.8129      2.00000
     22      -8.7823      2.00000
     23      -8.7409      2.00000
     24      -8.7238      2.00000
     25      -8.6763      2.00000
     26      -8.6464      2.00000
     27      -8.5425      2.00000
     28      -8.5221      2.00000
     29      -8.4750      2.00000
     30      -8.4649      2.00000
     31      -8.3959      2.00000
     32      -8.3613      2.00000
     33      -8.3295      2.00000
     34      -8.2915      2.00000
     35      -8.2025      2.00000
     36      -8.0996      2.00000
     37      -5.2106      2.00000
     38      -5.0944      2.00000
     39      -5.0099      2.00000
     40      -4.8803      2.00000
     41      -4.6562      2.00000
     42      -4.5389      2.00000
     43      -3.4643      2.00000
     44      -3.3054      2.00000
     45      -2.9115      2.00000
     46      -2.8290      2.00000
     47      -2.6914      2.00000
     48      -2.6546      2.00000
     49      -2.5969      2.00000
     50      -2.5352      2.00000
     51      -2.4842      2.00000
     52      -2.3621      2.00000
     53      -2.1604      2.00000
     54      -1.6249      2.06154
     55       0.9461     -0.00000
     56       2.1096     -0.00000
     57       2.1504     -0.00000
     58       2.2465     -0.00000
     59       2.6032     -0.00000
     60       2.6233     -0.00000
     61       2.9923     -0.00000
     62       3.4032     -0.00000
     63       3.7456     -0.00000
     64       4.0358     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3461      2.00000
      2     -13.3077      2.00000
      3     -13.1072      2.00000
      4     -13.0797      2.00000
      5     -12.7391      2.00000
      6     -12.2213      2.00000
      7      -9.1492      2.00000
      8      -9.1458      2.00000
      9      -9.1357      2.00000
     10      -9.1248      2.00000
     11      -9.1070      2.00000
     12      -9.0442      2.00000
     13      -9.0390      2.00000
     14      -9.0046      2.00000
     15      -8.9854      2.00000
     16      -8.9490      2.00000
     17      -8.9457      2.00000
     18      -8.9332      2.00000
     19      -8.8265      2.00000
     20      -8.7730      2.00000
     21      -8.7715      2.00000
     22      -8.7682      2.00000
     23      -8.7435      2.00000
     24      -8.7204      2.00000
     25      -8.6575      2.00000
     26      -8.6163      2.00000
     27      -8.5405      2.00000
     28      -8.5035      2.00000
     29      -8.4176      2.00000
     30      -8.4020      2.00000
     31      -8.3737      2.00000
     32      -8.2949      2.00000
     33      -8.2874      2.00000
     34      -8.2021      2.00000
     35      -8.1852      2.00000
     36      -8.0748      2.00000
     37      -5.3674      2.00000
     38      -5.3229      2.00000
     39      -5.2669      2.00000
     40      -5.2412      2.00000
     41      -5.1593      2.00000
     42      -4.8779      2.00000
     43      -3.2584      2.00000
     44      -3.0605      2.00000
     45      -2.9965      2.00000
     46      -2.9319      2.00000
     47      -2.7149      2.00000
     48      -2.7008      2.00000
     49      -2.6359      2.00000
     50      -2.6030      2.00000
     51      -2.5444      2.00000
     52      -2.3964      2.00000
     53      -2.3325      2.00000
     54      -1.6637      2.04425
     55       0.9620     -0.00000
     56       1.9165     -0.00000
     57       2.0905     -0.00000
     58       2.1772     -0.00000
     59       2.4596     -0.00000
     60       2.4644     -0.00000
     61       3.1572     -0.00000
     62       3.2710     -0.00000
     63       3.6785     -0.00000
     64       3.9746     -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
-19.803   0.000  -0.000   0.019  -0.000 -19.784   0.000  -0.000
  0.000 -19.855   0.011   0.000  -0.016   0.000 -19.835   0.010
 -0.000   0.011 -19.879   0.000   0.004  -0.000   0.010 -19.858
  0.019   0.000   0.000 -19.861   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.801  -0.000  -0.016   0.004
-19.784   0.000  -0.000   0.018  -0.000 -19.747   0.000  -0.000
  0.000 -19.835   0.010   0.000  -0.016   0.000 -19.796   0.010
 -0.000   0.010 -19.858   0.000   0.004  -0.000   0.010 -19.819
  0.018   0.000   0.000 -19.841   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.782  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.671   0.000  -0.000   1.017   0.000  -1.524  -0.000   0.000  -0.974  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.911   0.095   0.000   0.325  -0.000  -0.794  -0.079  -0.000  -0.306  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.095   2.666   0.000   0.324   0.000  -0.079  -0.597  -0.000  -0.305   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.017   0.000   0.000   3.866   0.000  -0.975  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.325   0.324   0.000   4.715  -0.000  -0.306  -0.303  -0.000  -2.529  -0.145   0.098  -0.493  -0.209  -0.000   0.018
 -1.524  -0.000   0.000  -0.975  -0.000   1.378   0.000  -0.000   0.932   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.794  -0.079  -0.000  -0.306   0.000   0.680   0.065   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.597  -0.000  -0.303  -0.000   0.065   0.528   0.000   0.285  -0.669   0.168   0.125   0.044  -0.000  -0.028
 -0.974  -0.000  -0.000  -1.732  -0.000   0.932   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.305  -0.000  -2.529   0.000   0.288   0.285   0.000   2.346   0.137  -0.092   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.145   0.000   0.446  -0.669   0.000   0.137   2.640  -0.667  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.107   0.000   0.098  -0.000  -0.135   0.168  -0.000  -0.092  -0.667   0.211   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.493   0.000   0.145   0.125   0.000   0.526  -0.081   0.006   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0189: real time      0.0189
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0947: real time      0.0947
    STRESS:  cpu time      0.2320: real time      0.2321
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5936.04370  5838.88718-10524.99845    -0.11417   -44.61136    -0.00207
  Hartree  8693.49779  8633.30214 -6812.13876    -0.05289   -25.01823     0.00047
  E(xc)    -506.43651  -506.62596  -507.97981    -0.00029    -0.10576    -0.00001
  Local  -15794.37204-15638.91780 16162.89725     0.16232    66.92746     0.00108
  n-local   -78.12138   -79.05834   -81.57639    -0.00131     0.12076    -0.00001
  augment    90.14487    89.80563    87.90922    -0.00023    -0.18664    -0.00030
  Kinetic  1381.05685  1383.63976  1397.61995     0.00400     3.09298    -0.00009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.53412    -2.31480    -1.61438    -0.00256     0.21922    -0.00092
  in kB      -4.98104    -7.51578    -5.24164    -0.00833     0.71176    -0.00298
  external pressure =       -5.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.761E-02 -.407E+02 0.114E+04   -.744E-02 0.360E+02 -.114E+04   -.121E-02 0.384E+01 -.457E+01   -.112E-05 -.114E-02 0.222E-02
   -.163E-01 -.180E+01 0.185E+03   0.163E-01 0.124E+01 -.184E+03   -.220E-03 0.542E+00 -.962E+00   -.304E-04 0.321E-02 0.200E-02
   -.230E-01 0.683E+02 -.856E+03   0.225E-01 -.674E+02 0.858E+03   0.505E-03 -.947E+00 -.134E+01   -.686E-04 0.969E-02 0.357E-02
   -.474E-02 0.943E+01 0.832E+03   0.460E-02 -.746E+01 -.833E+03   -.583E-03 -.147E+01 0.133E+01   0.481E-05 0.181E-02 0.631E-02
   -.128E-01 -.102E+02 -.131E+03   0.129E-01 0.104E+02 0.130E+03   -.497E-03 -.212E+00 0.864E+00   -.139E-04 -.170E-03 0.180E-01
   -.123E-01 -.796E+02 -.109E+04   0.124E-01 0.770E+02 0.109E+04   -.541E-03 0.259E+01 0.480E+00   0.338E-07 -.601E-03 -.701E-02
   0.593E-02 0.330E+02 0.602E+03   -.623E-02 -.355E+02 -.606E+03   0.160E-03 0.289E+01 0.375E+01   0.743E-06 0.105E-03 0.199E-02
   0.149E-01 0.121E+01 0.994E+02   -.161E-01 -.164E+01 -.100E+03   0.617E-03 0.475E+00 0.870E+00   0.276E-04 -.685E-02 0.245E-02
   0.943E-02 -.573E+02 -.458E+03   -.103E-01 0.594E+02 0.458E+03   0.209E-03 -.203E+01 -.168E+00   0.209E-04 -.176E-01 -.909E-02
   -.673E-02 -.680E+01 0.405E+03   0.693E-02 0.698E+01 -.404E+03   0.112E-03 -.368E-01 -.137E+01   0.123E-05 0.352E-03 0.106E-02
   0.910E-02 0.840E+01 -.628E+02   -.995E-02 -.841E+01 0.631E+02   0.211E-03 0.192E-01 -.287E+00   0.406E-04 0.518E-02 0.226E-03
   0.242E-01 0.679E+02 -.661E+03   -.256E-01 -.705E+02 0.666E+03   0.479E-03 0.254E+01 -.532E+01   0.739E-04 0.537E-02 0.355E-02
 -----------------------------------------------------------------------------------------------
   -.467E-02 -.820E+01 0.668E+01   -.289E-13 -.142E-13 -.341E-12   -.760E-03 0.820E+01 -.672E+01   0.559E-04 -.681E-03 0.253E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000598     -0.889423      0.915225
      2.22724      5.08739      4.14541         0.000127     -0.011808      0.030789
      0.12393      5.29636      7.83786         0.000443     -0.058520      0.028540
      2.22726      1.70963      1.66682        -0.000274      0.502870     -0.182387
      0.12393      1.73790      5.37234         0.000095     -0.013621     -0.121280
      2.22724      1.45229      8.50574         0.000008     -0.062676     -0.032241
      0.12405      2.55350      0.45258         0.000306      0.295223     -0.199914
      2.22733      2.52668      4.16128        -0.000080      0.038984     -0.024284
      0.12412      2.64094      7.80910        -0.000236      0.048161     -0.013121
      2.22726      5.97495      1.66682         0.000767      0.143684     -0.430980
      0.12413      5.98685      5.31985        -0.000150      0.022652      0.023690
      2.22739      5.93418      9.11496        -0.000408     -0.015527      0.005961
 -----------------------------------------------------------------------------------
    total drift:                               -0.005377     -0.004023     -0.007333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.28599311 eV

  energy  without entropy=      -35.30718487  energy(sigma->0) =      -35.29305703
 
 d Force = 0.8136486E-03[ 0.284E-04, 0.160E-02]  d Energy = 0.8070871E-03 0.656E-05
 d Force =-0.7043784E+01[-0.705E+01,-0.703E+01]  d Ewald  =-0.7043830E+01 0.464E-04


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


    POTLOK:  cpu time      0.0087: real time      0.0087


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


 stress matrix after NEB project (eV)
     -1.53412     -0.00256     -0.00092
     -0.00256     -2.31480      0.21922
     -0.00092      0.21922     -1.61438
  FORCES: max atom, RMS     0.122042    0.050942
  FORCE total and by dimension    0.176469    0.121280
  Stress total and by dimension    3.227105    2.314803


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


    WAVPRE:  cpu time      0.0021: real time      0.0130
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0436: real time      0.0436
     LOOP+:  cpu time      3.2408: real time      3.3135


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


    POTLOK:  cpu time      0.0073: real time      0.0077
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5084: real time      0.5100
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5366: real time      0.5387

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6280881E-04  (-0.5631340E+00)
 number of electron     107.9999859 magnetization 
 augmentation part       29.7652294 magnetization 

 Broyden mixing:
  rms(total) = 0.30269E-01    rms(broyden)= 0.30265E-01
  rms(prec ) = 0.30944E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1258.85836987
  -Hartree energ DENC   =    -10523.68389489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62808027
  PAW double counting   =     10812.23970967   -10584.99031793
  entropy T*S    EENTRO =         0.02117097
  eigenvalues    EBANDS =      -799.96878263
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28605158 eV

  energy without entropy =      -35.30722255  energy(sigma->0) =      -35.29310857


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0188
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5664: real time      0.5664
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5958: real time      0.6062

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.3210174E-02  (-0.3673407E-02)
 number of electron     107.9999859 magnetization 
 augmentation part       29.7635516 magnetization 

 Broyden mixing:
  rms(total) = 0.13484E-01    rms(broyden)= 0.13483E-01
  rms(prec ) = 0.13965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  0.7457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1258.85836987
  -Hartree energ DENC   =    -10523.61137288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62787354
  PAW double counting   =     10813.40367136   -10586.16748597
  entropy T*S    EENTRO =         0.02121400
  eigenvalues    EBANDS =      -800.03114476
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28926175 eV

  energy without entropy =      -35.31047575  energy(sigma->0) =      -35.29633309


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0182
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5758: real time      0.5777
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6049: real time      0.6169

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.6915407E-04  (-0.5043444E-04)
 number of electron     107.9999859 magnetization 
 augmentation part       29.7639923 magnetization 

 Broyden mixing:
  rms(total) = 0.10142E-01    rms(broyden)= 0.10142E-01
  rms(prec ) = 0.10387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2089
  1.2089  1.2089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1258.85836987
  -Hartree energ DENC   =    -10523.54613181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62779722
  PAW double counting   =     10813.54314020   -10586.30440518
  entropy T*S    EENTRO =         0.02121358
  eigenvalues    EBANDS =      -800.09878957
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28919260 eV

  energy without entropy =      -35.31040617  energy(sigma->0) =      -35.29626379


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0186: real time      0.0189
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5954: real time      0.5967
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0186: real time      0.0186
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6353: real time      0.6371

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.4654730E-04  (-0.1371559E-04)
 number of electron     107.9999859 magnetization 
 augmentation part       29.7640302 magnetization 

 Broyden mixing:
  rms(total) = 0.47049E-02    rms(broyden)= 0.47048E-02
  rms(prec ) = 0.47771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4728
  2.4998  1.0043  0.9142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1258.85836987
  -Hartree energ DENC   =    -10523.47845689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62812375
  PAW double counting   =     10813.78501450   -10586.54699403
  entropy T*S    EENTRO =         0.02120368
  eigenvalues    EBANDS =      -800.16602002
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28914605 eV

  energy without entropy =      -35.31034973  energy(sigma->0) =      -35.29621394


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0088: real time      0.0201
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5731: real time      0.5733
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5843: real time      0.5958

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.9761570E-06  (-0.5801914E-05)
 number of electron     107.9999859 magnetization 
 augmentation part       29.7640302 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1258.85836987
  -Hartree energ DENC   =    -10523.41157819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.62807513
  PAW double counting   =     10814.21421119   -10586.97579140
  entropy T*S    EENTRO =         0.02120536
  eigenvalues    EBANDS =      -800.23325208
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28914703 eV

  energy without entropy =      -35.31035238  energy(sigma->0) =      -35.29621548


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4458       2 -42.1214       3 -41.8718       4 -41.7106       5 -42.0738
       6 -42.3499       7 -91.1552       8 -91.8466       9 -92.0917      10 -92.1380
      11 -91.9001      12 -91.5068
 
 
 
 E-fermi :  -1.3409     XC(G=0):  -6.2820     alpha+bet : -4.2771

 Fermi energy:        -1.3409453500

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5815      2.00000
      2     -13.4672      2.00000
      3     -13.2866      2.00000
      4     -13.1196      2.00000
      5     -12.8309      2.00000
      6     -12.3381      2.00000
      7      -9.2998      2.00000
      8      -9.2970      2.00000
      9      -9.2070      2.00000
     10      -9.1416      2.00000
     11      -9.1075      2.00000
     12      -9.0864      2.00000
     13      -9.0729      2.00000
     14      -9.0508      2.00000
     15      -9.0425      2.00000
     16      -9.0274      2.00000
     17      -9.0144      2.00000
     18      -9.0035      2.00000
     19      -8.9256      2.00000
     20      -8.8979      2.00000
     21      -8.8484      2.00000
     22      -8.7657      2.00000
     23      -8.7460      2.00000
     24      -8.7426      2.00000
     25      -8.7160      2.00000
     26      -8.6837      2.00000
     27      -8.6533      2.00000
     28      -8.5485      2.00000
     29      -8.5436      2.00000
     30      -8.4720      2.00000
     31      -8.4135      2.00000
     32      -8.3924      2.00000
     33      -8.3148      2.00000
     34      -8.3062      2.00000
     35      -8.1867      2.00000
     36      -8.1452      2.00000
     37      -5.5086      2.00000
     38      -5.0985      2.00000
     39      -5.0255      2.00000
     40      -4.2519      2.00000
     41      -4.0757      2.00000
     42      -3.5526      2.00000
     43      -3.1267      2.00000
     44      -3.0215      2.00000
     45      -2.7734      2.00000
     46      -2.4141      2.00000
     47      -2.2976      2.00000
     48      -2.1100      2.00000
     49      -1.9996      2.00003
     50      -1.9245      2.00029
     51      -1.7221      2.02141
     52      -1.5556      2.06232
     53      -1.5436      2.05289
     54      -1.3436      1.02272
     55      -0.3233     -0.00000
     56       0.4961     -0.00000
     57       1.4785     -0.00000
     58       1.6980     -0.00000
     59       2.2812     -0.00000
     60       2.3990     -0.00000
     61       2.8997     -0.00000
     62       3.1973     -0.00000
     63       3.7107     -0.00000
     64       4.1827      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5288      2.00000
      2     -13.4298      2.00000
      3     -13.2511      2.00000
      4     -13.1041      2.00000
      5     -12.8116      2.00000
      6     -12.3121      2.00000
      7      -9.2735      2.00000
      8      -9.2693      2.00000
      9      -9.1687      2.00000
     10      -9.1052      2.00000
     11      -9.0915      2.00000
     12      -9.0781      2.00000
     13      -9.0546      2.00000
     14      -9.0485      2.00000
     15      -9.0389      2.00000
     16      -9.0217      2.00000
     17      -9.0043      2.00000
     18      -8.9913      2.00000
     19      -8.9262      2.00000
     20      -8.8606      2.00000
     21      -8.8310      2.00000
     22      -8.7699      2.00000
     23      -8.7483      2.00000
     24      -8.7432      2.00000
     25      -8.6971      2.00000
     26      -8.6827      2.00000
     27      -8.6473      2.00000
     28      -8.5373      2.00000
     29      -8.5309      2.00000
     30      -8.4959      2.00000
     31      -8.3788      2.00000
     32      -8.3572      2.00000
     33      -8.3285      2.00000
     34      -8.2506      2.00000
     35      -8.1588      2.00000
     36      -8.1045      2.00000
     37      -5.3947      2.00000
     38      -5.0186      2.00000
     39      -4.9636      2.00000
     40      -4.3063      2.00000
     41      -4.0537      2.00000
     42      -3.6312      2.00000
     43      -3.6056      2.00000
     44      -3.3096      2.00000
     45      -3.1319      2.00000
     46      -3.0563      2.00000
     47      -2.5993      2.00000
     48      -2.4403      2.00000
     49      -2.3176      2.00000
     50      -2.0547      2.00001
     51      -1.9438      2.00017
     52      -1.8623      2.00142
     53      -1.8016      2.00533
     54      -1.4976      1.97120
     55       0.2294     -0.00000
     56       0.9780     -0.00000
     57       1.8636     -0.00000
     58       2.2508     -0.00000
     59       2.7886     -0.00000
     60       2.9810     -0.00000
     61       3.0948     -0.00000
     62       3.4542     -0.00000
     63       3.7928     -0.00000
     64       4.1786      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4183      2.00000
      2     -13.3557      2.00000
      3     -13.1721      2.00000
      4     -13.0837      2.00000
      5     -12.7728      2.00000
      6     -12.2598      2.00000
      7      -9.1969      2.00000
      8      -9.1937      2.00000
      9      -9.1124      2.00000
     10      -9.0935      2.00000
     11      -9.0890      2.00000
     12      -9.0533      2.00000
     13      -9.0326      2.00000
     14      -9.0253      2.00000
     15      -9.0221      2.00000
     16      -8.9895      2.00000
     17      -8.9551      2.00000
     18      -8.9157      2.00000
     19      -8.8996      2.00000
     20      -8.8298      2.00000
     21      -8.8055      2.00000
     22      -8.7713      2.00000
     23      -8.7500      2.00000
     24      -8.7029      2.00000
     25      -8.6903      2.00000
     26      -8.6521      2.00000
     27      -8.5775      2.00000
     28      -8.5444      2.00000
     29      -8.4941      2.00000
     30      -8.4535      2.00000
     31      -8.3778      2.00000
     32      -8.3327      2.00000
     33      -8.2419      2.00000
     34      -8.1561      2.00000
     35      -8.1243      2.00000
     36      -8.0680      2.00000
     37      -5.2073      2.00000
     38      -5.0899      2.00000
     39      -4.9223      2.00000
     40      -4.7090      2.00000
     41      -4.4227      2.00000
     42      -4.1083      2.00000
     43      -3.9490      2.00000
     44      -3.7704      2.00000
     45      -3.6407      2.00000
     46      -3.3167      2.00000
     47      -3.1859      2.00000
     48      -2.7764      2.00000
     49      -2.6948      2.00000
     50      -2.4742      2.00000
     51      -2.3159      2.00000
     52      -2.1610      2.00000
     53      -2.0741      2.00000
     54      -1.5889      2.07085
     55       0.7181     -0.00000
     56       1.7512     -0.00000
     57       2.1129     -0.00000
     58       2.6558     -0.00000
     59       2.7477     -0.00000
     60       3.0530     -0.00000
     61       3.1299     -0.00000
     62       3.6838     -0.00000
     63       3.9738     -0.00000
     64       4.2845      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3588      2.00000
      2     -13.3206      2.00000
      3     -13.1060      2.00000
      4     -13.1017      2.00000
      5     -12.7534      2.00000
      6     -12.2334      2.00000
      7      -9.1466      2.00000
      8      -9.1449      2.00000
      9      -9.1192      2.00000
     10      -9.1045      2.00000
     11      -9.0834      2.00000
     12      -9.0555      2.00000
     13      -9.0270      2.00000
     14      -8.9961      2.00000
     15      -8.9925      2.00000
     16      -8.9793      2.00000
     17      -8.9157      2.00000
     18      -8.8974      2.00000
     19      -8.8563      2.00000
     20      -8.8424      2.00000
     21      -8.7783      2.00000
     22      -8.7506      2.00000
     23      -8.7269      2.00000
     24      -8.7205      2.00000
     25      -8.6396      2.00000
     26      -8.6019      2.00000
     27      -8.5589      2.00000
     28      -8.5480      2.00000
     29      -8.4180      2.00000
     30      -8.3917      2.00000
     31      -8.3912      2.00000
     32      -8.2747      2.00000
     33      -8.2116      2.00000
     34      -8.1987      2.00000
     35      -8.1155      2.00000
     36      -8.0746      2.00000
     37      -5.2528      2.00000
     38      -5.2066      2.00000
     39      -5.0950      2.00000
     40      -4.9822      2.00000
     41      -4.5815      2.00000
     42      -4.4526      2.00000
     43      -3.9909      2.00000
     44      -3.7913      2.00000
     45      -3.5980      2.00000
     46      -3.5227      2.00000
     47      -3.0687      2.00000
     48      -2.9529      2.00000
     49      -2.8288      2.00000
     50      -2.7121      2.00000
     51      -2.4453      2.00000
     52      -2.4219      2.00000
     53      -2.2122      2.00000
     54      -1.6315      2.05940
     55       0.8481     -0.00000
     56       2.0951     -0.00000
     57       2.3723     -0.00000
     58       2.3777     -0.00000
     59       2.7509     -0.00000
     60       2.8210     -0.00000
     61       3.0726     -0.00000
     62       3.6956     -0.00000
     63       4.1026     -0.00000
     64       4.3882      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5440      2.00000
      2     -13.4507      2.00000
      3     -13.2709      2.00000
      4     -13.1546      2.00000
      5     -12.8444      2.00000
      6     -12.3392      2.00000
      7      -9.2968      2.00000
      8      -9.2909      2.00000
      9      -9.2086      2.00000
     10      -9.1435      2.00000
     11      -9.1032      2.00000
     12      -9.0816      2.00000
     13      -9.0611      2.00000
     14      -9.0501      2.00000
     15      -9.0374      2.00000
     16      -9.0258      2.00000
     17      -9.0113      2.00000
     18      -9.0041      2.00000
     19      -8.9358      2.00000
     20      -8.9237      2.00000
     21      -8.8535      2.00000
     22      -8.7580      2.00000
     23      -8.7428      2.00000
     24      -8.7286      2.00000
     25      -8.7192      2.00000
     26      -8.7013      2.00000
     27      -8.6626      2.00000
     28      -8.5516      2.00000
     29      -8.5459      2.00000
     30      -8.4805      2.00000
     31      -8.4518      2.00000
     32      -8.4113      2.00000
     33      -8.3890      2.00000
     34      -8.3167      2.00000
     35      -8.2973      2.00000
     36      -8.2016      2.00000
     37      -5.2075      2.00000
     38      -4.9522      2.00000
     39      -4.8368      2.00000
     40      -4.4101      2.00000
     41      -3.7502      2.00000
     42      -3.4013      2.00000
     43      -3.1473      2.00000
     44      -2.9961      2.00000
     45      -2.6881      2.00000
     46      -2.6454      2.00000
     47      -2.3431      2.00000
     48      -2.2592      2.00000
     49      -2.1378      2.00000
     50      -2.0170      2.00002
     51      -1.8599      2.00150
     52      -1.6787      2.03809
     53      -1.5467      2.05569
     54      -1.4415      1.74334
     55       0.2274     -0.00000
     56       0.8492     -0.00000
     57       1.5130     -0.00000
     58       1.7360     -0.00000
     59       2.2041     -0.00000
     60       2.3589     -0.00000
     61       2.8728     -0.00000
     62       3.0197     -0.00000
     63       3.9426     -0.00000
     64       4.1114     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4966      2.00000
      2     -13.4153      2.00000
      3     -13.2375      2.00000
      4     -13.1340      2.00000
      5     -12.8207      2.00000
      6     -12.3111      2.00000
      7      -9.2691      2.00000
      8      -9.2667      2.00000
      9      -9.1704      2.00000
     10      -9.1034      2.00000
     11      -9.0922      2.00000
     12      -9.0775      2.00000
     13      -9.0504      2.00000
     14      -9.0460      2.00000
     15      -9.0393      2.00000
     16      -9.0145      2.00000
     17      -8.9995      2.00000
     18      -8.9835      2.00000
     19      -8.9331      2.00000
     20      -8.8851      2.00000
     21      -8.8429      2.00000
     22      -8.7657      2.00000
     23      -8.7528      2.00000
     24      -8.7250      2.00000
     25      -8.7100      2.00000
     26      -8.6983      2.00000
     27      -8.6290      2.00000
     28      -8.5404      2.00000
     29      -8.5336      2.00000
     30      -8.5052      2.00000
     31      -8.4019      2.00000
     32      -8.3683      2.00000
     33      -8.3534      2.00000
     34      -8.3229      2.00000
     35      -8.2623      2.00000
     36      -8.1513      2.00000
     37      -5.1530      2.00000
     38      -4.9367      2.00000
     39      -4.8101      2.00000
     40      -4.4676      2.00000
     41      -3.9696      2.00000
     42      -3.4674      2.00000
     43      -3.3923      2.00000
     44      -3.2888      2.00000
     45      -3.1216      2.00000
     46      -2.9366      2.00000
     47      -2.8170      2.00000
     48      -2.5469      2.00000
     49      -2.3003      2.00000
     50      -2.0666      2.00000
     51      -2.0403      2.00001
     52      -1.9334      2.00023
     53      -1.8521      2.00180
     54      -1.5395      2.04874
     55       0.5244     -0.00000
     56       1.2788     -0.00000
     57       1.9055     -0.00000
     58       2.2784     -0.00000
     59       2.6030     -0.00000
     60       2.8194     -0.00000
     61       3.0637     -0.00000
     62       3.4802     -0.00000
     63       4.0025     -0.00000
     64       4.1995      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4966      2.00000
      2     -13.4153      2.00000
      3     -13.2375      2.00000
      4     -13.1340      2.00000
      5     -12.8208      2.00000
      6     -12.3111      2.00000
      7      -9.2691      2.00000
      8      -9.2668      2.00000
      9      -9.1704      2.00000
     10      -9.1033      2.00000
     11      -9.0922      2.00000
     12      -9.0774      2.00000
     13      -9.0504      2.00000
     14      -9.0460      2.00000
     15      -9.0393      2.00000
     16      -9.0145      2.00000
     17      -8.9994      2.00000
     18      -8.9836      2.00000
     19      -8.9331      2.00000
     20      -8.8851      2.00000
     21      -8.8429      2.00000
     22      -8.7657      2.00000
     23      -8.7528      2.00000
     24      -8.7250      2.00000
     25      -8.7101      2.00000
     26      -8.6983      2.00000
     27      -8.6290      2.00000
     28      -8.5404      2.00000
     29      -8.5336      2.00000
     30      -8.5052      2.00000
     31      -8.4019      2.00000
     32      -8.3683      2.00000
     33      -8.3534      2.00000
     34      -8.3229      2.00000
     35      -8.2623      2.00000
     36      -8.1513      2.00000
     37      -5.1529      2.00000
     38      -4.9366      2.00000
     39      -4.8101      2.00000
     40      -4.4677      2.00000
     41      -3.9696      2.00000
     42      -3.4673      2.00000
     43      -3.3923      2.00000
     44      -3.2890      2.00000
     45      -3.1217      2.00000
     46      -2.9366      2.00000
     47      -2.8172      2.00000
     48      -2.5469      2.00000
     49      -2.3002      2.00000
     50      -2.0667      2.00000
     51      -2.0402      2.00001
     52      -1.9334      2.00023
     53      -1.8521      2.00180
     54      -1.5395      2.04875
     55       0.5244     -0.00000
     56       1.2788     -0.00000
     57       1.9055     -0.00000
     58       2.2784     -0.00000
     59       2.6030     -0.00000
     60       2.8194     -0.00000
     61       3.0637     -0.00000
     62       3.4802     -0.00000
     63       4.0025     -0.00000
     64       4.1995      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3993      2.00000
      2     -13.3447      2.00000
      3     -13.1642      2.00000
      4     -13.1007      2.00000
      5     -12.7733      2.00000
      6     -12.2550      2.00000
      7      -9.1946      2.00000
      8      -9.1911      2.00000
      9      -9.1150      2.00000
     10      -9.0982      2.00000
     11      -9.0942      2.00000
     12      -9.0513      2.00000
     13      -9.0418      2.00000
     14      -9.0258      2.00000
     15      -9.0200      2.00000
     16      -8.9827      2.00000
     17      -8.9628      2.00000
     18      -8.9161      2.00000
     19      -8.8895      2.00000
     20      -8.8287      2.00000
     21      -8.8097      2.00000
     22      -8.7750      2.00000
     23      -8.7455      2.00000
     24      -8.7270      2.00000
     25      -8.6813      2.00000
     26      -8.6552      2.00000
     27      -8.5619      2.00000
     28      -8.5429      2.00000
     29      -8.4965      2.00000
     30      -8.4458      2.00000
     31      -8.3823      2.00000
     32      -8.3363      2.00000
     33      -8.2775      2.00000
     34      -8.2238      2.00000
     35      -8.1846      2.00000
     36      -8.0877      2.00000
     37      -5.1931      2.00000
     38      -5.1406      2.00000
     39      -4.9095      2.00000
     40      -4.8694      2.00000
     41      -4.6121      2.00000
     42      -4.2101      2.00000
     43      -3.7093      2.00000
     44      -3.5495      2.00000
     45      -3.3979      2.00000
     46      -3.0634      2.00000
     47      -2.9659      2.00000
     48      -2.8732      2.00000
     49      -2.5673      2.00000
     50      -2.3735      2.00000
     51      -2.3074      2.00000
     52      -2.2600      2.00000
     53      -2.1180      2.00000
     54      -1.6012      2.06930
     55       0.7974     -0.00000
     56       1.7958     -0.00000
     57       1.9884     -0.00000
     58       2.5898     -0.00000
     59       2.7530     -0.00000
     60       2.9273     -0.00000
     61       3.1622     -0.00000
     62       3.8684     -0.00000
     63       3.9566     -0.00000
     64       4.0556     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3993      2.00000
      2     -13.3447      2.00000
      3     -13.1642      2.00000
      4     -13.1007      2.00000
      5     -12.7733      2.00000
      6     -12.2550      2.00000
      7      -9.1946      2.00000
      8      -9.1911      2.00000
      9      -9.1150      2.00000
     10      -9.0982      2.00000
     11      -9.0942      2.00000
     12      -9.0513      2.00000
     13      -9.0418      2.00000
     14      -9.0258      2.00000
     15      -9.0200      2.00000
     16      -8.9827      2.00000
     17      -8.9627      2.00000
     18      -8.9161      2.00000
     19      -8.8895      2.00000
     20      -8.8287      2.00000
     21      -8.8097      2.00000
     22      -8.7749      2.00000
     23      -8.7456      2.00000
     24      -8.7270      2.00000
     25      -8.6813      2.00000
     26      -8.6552      2.00000
     27      -8.5619      2.00000
     28      -8.5429      2.00000
     29      -8.4965      2.00000
     30      -8.4458      2.00000
     31      -8.3823      2.00000
     32      -8.3363      2.00000
     33      -8.2774      2.00000
     34      -8.2238      2.00000
     35      -8.1846      2.00000
     36      -8.0877      2.00000
     37      -5.1929      2.00000
     38      -5.1405      2.00000
     39      -4.9095      2.00000
     40      -4.8695      2.00000
     41      -4.6122      2.00000
     42      -4.2101      2.00000
     43      -3.7093      2.00000
     44      -3.5495      2.00000
     45      -3.3979      2.00000
     46      -3.0634      2.00000
     47      -2.9659      2.00000
     48      -2.8732      2.00000
     49      -2.5673      2.00000
     50      -2.3734      2.00000
     51      -2.3075      2.00000
     52      -2.2600      2.00000
     53      -2.1180      2.00000
     54      -1.6012      2.06930
     55       0.7974     -0.00000
     56       1.7959     -0.00000
     57       1.9884     -0.00000
     58       2.5897     -0.00000
     59       2.7530     -0.00000
     60       2.9272     -0.00000
     61       3.1622     -0.00000
     62       3.8684     -0.00000
     63       3.9565     -0.00000
     64       4.0556     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3491      2.00000
      2     -13.3098      2.00000
      3     -13.1086      2.00000
      4     -13.1038      2.00000
      5     -12.7494      2.00000
      6     -12.2269      2.00000
      7      -9.1455      2.00000
      8      -9.1438      2.00000
      9      -9.1254      2.00000
     10      -9.1133      2.00000
     11      -9.0931      2.00000
     12      -9.0479      2.00000
     13      -9.0336      2.00000
     14      -8.9984      2.00000
     15      -8.9819      2.00000
     16      -8.9762      2.00000
     17      -8.9357      2.00000
     18      -8.9180      2.00000
     19      -8.8402      2.00000
     20      -8.8221      2.00000
     21      -8.7796      2.00000
     22      -8.7528      2.00000
     23      -8.7309      2.00000
     24      -8.7247      2.00000
     25      -8.6520      2.00000
     26      -8.6122      2.00000
     27      -8.5495      2.00000
     28      -8.5323      2.00000
     29      -8.4167      2.00000
     30      -8.3971      2.00000
     31      -8.3874      2.00000
     32      -8.2800      2.00000
     33      -8.2475      2.00000
     34      -8.2068      2.00000
     35      -8.1484      2.00000
     36      -8.0771      2.00000
     37      -5.3413      2.00000
     38      -5.3329      2.00000
     39      -5.1715      2.00000
     40      -5.1082      2.00000
     41      -4.8994      2.00000
     42      -4.6827      2.00000
     43      -3.4781      2.00000
     44      -3.4647      2.00000
     45      -3.3610      2.00000
     46      -3.3512      2.00000
     47      -2.8864      2.00000
     48      -2.7297      2.00000
     49      -2.6201      2.00000
     50      -2.6117      2.00000
     51      -2.5363      2.00000
     52      -2.4886      2.00000
     53      -2.2515      2.00000
     54      -1.6294      2.06026
     55       0.8621     -0.00000
     56       1.8532     -0.00000
     57       2.1353     -0.00000
     58       2.2952     -0.00000
     59       2.6467     -0.00000
     60       2.8402     -0.00000
     61       3.2974     -0.00000
     62       3.7907     -0.00000
     63       3.9351     -0.00000
     64       4.0232     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4975      2.00000
      2     -13.4362      2.00000
      3     -13.2275      2.00000
      4     -13.2234      2.00000
      5     -12.8588      2.00000
      6     -12.3404      2.00000
      7      -9.2962      2.00000
      8      -9.2821      2.00000
      9      -9.2101      2.00000
     10      -9.1403      2.00000
     11      -9.1051      2.00000
     12      -9.0848      2.00000
     13      -9.0468      2.00000
     14      -9.0467      2.00000
     15      -9.0247      2.00000
     16      -9.0150      2.00000
     17      -9.0038      2.00000
     18      -8.9921      2.00000
     19      -8.9623      2.00000
     20      -8.9488      2.00000
     21      -8.8254      2.00000
     22      -8.7974      2.00000
     23      -8.7501      2.00000
     24      -8.7437      2.00000
     25      -8.7162      2.00000
     26      -8.7073      2.00000
     27      -8.6748      2.00000
     28      -8.5549      2.00000
     29      -8.5380      2.00000
     30      -8.5308      2.00000
     31      -8.4886      2.00000
     32      -8.4813      2.00000
     33      -8.4135      2.00000
     34      -8.3307      2.00000
     35      -8.3185      2.00000
     36      -8.2573      2.00000
     37      -5.0760      2.00000
     38      -4.8885      2.00000
     39      -4.3685      2.00000
     40      -4.0667      2.00000
     41      -3.8307      2.00000
     42      -3.7645      2.00000
     43      -2.7524      2.00000
     44      -2.7456      2.00000
     45      -2.7088      2.00000
     46      -2.6659      2.00000
     47      -2.5925      2.00000
     48      -2.3948      2.00000
     49      -2.3230      2.00000
     50      -2.2309      2.00000
     51      -1.8717      2.00113
     52      -1.8296      2.00297
     53      -1.5607      2.06514
     54      -1.5398      2.04901
     55       0.5802     -0.00000
     56       1.3474     -0.00000
     57       1.8092     -0.00000
     58       1.8512     -0.00000
     59       2.0225     -0.00000
     60       2.2013     -0.00000
     61       2.8369     -0.00000
     62       2.9894     -0.00000
     63       3.7657     -0.00000
     64       3.8347     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4582      2.00000
      2     -13.4018      2.00000
      3     -13.1986      2.00000
      4     -13.1940      2.00000
      5     -12.8305      2.00000
      6     -12.3102      2.00000
      7      -9.2689      2.00000
      8      -9.2602      2.00000
      9      -9.1721      2.00000
     10      -9.0953      2.00000
     11      -9.0936      2.00000
     12      -9.0751      2.00000
     13      -9.0515      2.00000
     14      -9.0484      2.00000
     15      -9.0395      2.00000
     16      -9.0122      2.00000
     17      -8.9794      2.00000
     18      -8.9654      2.00000
     19      -8.9354      2.00000
     20      -8.9199      2.00000
     21      -8.8231      2.00000
     22      -8.8127      2.00000
     23      -8.7574      2.00000
     24      -8.7230      2.00000
     25      -8.7100      2.00000
     26      -8.6913      2.00000
     27      -8.6281      2.00000
     28      -8.5528      2.00000
     29      -8.5313      2.00000
     30      -8.5083      2.00000
     31      -8.4733      2.00000
     32      -8.4306      2.00000
     33      -8.3817      2.00000
     34      -8.3384      2.00000
     35      -8.2893      2.00000
     36      -8.2007      2.00000
     37      -5.0649      2.00000
     38      -4.8916      2.00000
     39      -4.5085      2.00000
     40      -4.2177      2.00000
     41      -4.0308      2.00000
     42      -3.9388      2.00000
     43      -3.2034      2.00000
     44      -3.1573      2.00000
     45      -2.7556      2.00000
     46      -2.6856      2.00000
     47      -2.6180      2.00000
     48      -2.5692      2.00000
     49      -2.5332      2.00000
     50      -2.3810      2.00000
     51      -2.2585      2.00000
     52      -2.0346      2.00001
     53      -1.9230      2.00031
     54      -1.5495      2.05805
     55       0.7837     -0.00000
     56       1.8068     -0.00000
     57       2.1534     -0.00000
     58       2.3350     -0.00000
     59       2.3787     -0.00000
     60       2.5832     -0.00000
     61       2.9022     -0.00000
     62       3.3588     -0.00000
     63       3.8952     -0.00000
     64       3.9905     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3789      2.00000
      2     -13.3329      2.00000
      3     -13.1407      2.00000
      4     -13.1354      2.00000
      5     -12.7738      2.00000
      6     -12.2501      2.00000
      7      -9.1958      2.00000
      8      -9.1858      2.00000
      9      -9.1196      2.00000
     10      -9.1007      2.00000
     11      -9.0995      2.00000
     12      -9.0503      2.00000
     13      -9.0485      2.00000
     14      -9.0254      2.00000
     15      -9.0214      2.00000
     16      -8.9722      2.00000
     17      -8.9578      2.00000
     18      -8.9438      2.00000
     19      -8.8473      2.00000
     20      -8.8407      2.00000
     21      -8.8156      2.00000
     22      -8.7906      2.00000
     23      -8.7455      2.00000
     24      -8.7282      2.00000
     25      -8.6830      2.00000
     26      -8.6499      2.00000
     27      -8.5444      2.00000
     28      -8.5255      2.00000
     29      -8.4778      2.00000
     30      -8.4672      2.00000
     31      -8.3982      2.00000
     32      -8.3647      2.00000
     33      -8.3315      2.00000
     34      -8.2937      2.00000
     35      -8.2057      2.00000
     36      -8.1014      2.00000
     37      -5.2105      2.00000
     38      -5.1074      2.00000
     39      -5.0074      2.00000
     40      -4.8767      2.00000
     41      -4.6590      2.00000
     42      -4.5427      2.00000
     43      -3.4603      2.00000
     44      -3.3137      2.00000
     45      -2.9124      2.00000
     46      -2.8370      2.00000
     47      -2.6953      2.00000
     48      -2.6657      2.00000
     49      -2.5975      2.00000
     50      -2.5450      2.00000
     51      -2.4826      2.00000
     52      -2.3619      2.00000
     53      -2.1642      2.00000
     54      -1.6244      2.06226
     55       0.9499     -0.00000
     56       2.1103     -0.00000
     57       2.1612     -0.00000
     58       2.2515     -0.00000
     59       2.5955     -0.00000
     60       2.6221     -0.00000
     61       2.9912     -0.00000
     62       3.4040     -0.00000
     63       3.7447     -0.00000
     64       4.0297     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3391      2.00000
      2     -13.2984      2.00000
      3     -13.1118      2.00000
      4     -13.1064      2.00000
      5     -12.7454      2.00000
      6     -12.2203      2.00000
      7      -9.1450      2.00000
      8      -9.1434      2.00000
      9      -9.1315      2.00000
     10      -9.1224      2.00000
     11      -9.1031      2.00000
     12      -9.0429      2.00000
     13      -9.0370      2.00000
     14      -9.0006      2.00000
     15      -8.9855      2.00000
     16      -8.9527      2.00000
     17      -8.9523      2.00000
     18      -8.9390      2.00000
     19      -8.8307      2.00000
     20      -8.7774      2.00000
     21      -8.7772      2.00000
     22      -8.7766      2.00000
     23      -8.7464      2.00000
     24      -8.7252      2.00000
     25      -8.6636      2.00000
     26      -8.6200      2.00000
     27      -8.5427      2.00000
     28      -8.5060      2.00000
     29      -8.4207      2.00000
     30      -8.4040      2.00000
     31      -8.3763      2.00000
     32      -8.2965      2.00000
     33      -8.2934      2.00000
     34      -8.2049      2.00000
     35      -8.1870      2.00000
     36      -8.0769      2.00000
     37      -5.3661      2.00000
     38      -5.3321      2.00000
     39      -5.2777      2.00000
     40      -5.2402      2.00000
     41      -5.1570      2.00000
     42      -4.8795      2.00000
     43      -3.2540      2.00000
     44      -3.0555      2.00000
     45      -2.9981      2.00000
     46      -2.9443      2.00000
     47      -2.7191      2.00000
     48      -2.7149      2.00000
     49      -2.6414      2.00000
     50      -2.6132      2.00000
     51      -2.5421      2.00000
     52      -2.3959      2.00000
     53      -2.3389      2.00000
     54      -1.6627      2.04530
     55       0.9655     -0.00000
     56       1.9201     -0.00000
     57       2.0949     -0.00000
     58       2.1850     -0.00000
     59       2.4506     -0.00000
     60       2.4677     -0.00000
     61       3.1587     -0.00000
     62       3.2710     -0.00000
     63       3.6798     -0.00000
     64       3.9723     -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
-19.800   0.000  -0.000   0.019  -0.000 -19.781   0.000  -0.000
  0.000 -19.853   0.011   0.000  -0.016   0.000 -19.833   0.010
 -0.000   0.011 -19.877   0.000   0.004  -0.000   0.010 -19.856
  0.019   0.000   0.000 -19.859   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.799  -0.000  -0.016   0.004
-19.781   0.000  -0.000   0.018  -0.000 -19.744   0.000  -0.000
  0.000 -19.833   0.010   0.000  -0.016   0.000 -19.794   0.010
 -0.000   0.010 -19.856   0.000   0.004  -0.000   0.010 -19.816
  0.018   0.000   0.000 -19.838   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.780  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.671   0.000  -0.000   1.016   0.000  -1.523  -0.000   0.000  -0.973  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.911   0.096   0.000   0.325  -0.000  -0.794  -0.079  -0.000  -0.306  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.096   2.666   0.000   0.324   0.000  -0.079  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.016   0.000   0.000   3.865   0.000  -0.975  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.325   0.324   0.000   4.715  -0.000  -0.306  -0.304  -0.000  -2.529  -0.144   0.098  -0.493  -0.209  -0.000   0.018
 -1.523  -0.000   0.000  -0.975  -0.000   1.378   0.000  -0.000   0.932   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.794  -0.079  -0.000  -0.306   0.000   0.680   0.065   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.598  -0.000  -0.304  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.973  -0.000  -0.000  -1.732  -0.000   0.932   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.305  -0.000  -2.529   0.000   0.288   0.285   0.000   2.346   0.137  -0.092   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.144   0.000   0.446  -0.670   0.000   0.137   2.641  -0.667  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.107   0.000   0.098  -0.000  -0.135   0.168  -0.000  -0.092  -0.667   0.211   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.493   0.000   0.145   0.125   0.000   0.526  -0.081   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0193: real time      0.0193
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0949: real time      0.0949
    STRESS:  cpu time      0.2317: real time      0.2328
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5947.69127  5852.29908-10541.14084    -0.10753   -45.57021     0.00771
  Hartree  8703.77969  8644.09792 -6824.58093    -0.04955   -25.58181     0.00513
  E(xc)    -506.43799  -506.62275  -508.00059    -0.00028    -0.10744     0.00001
  Local  -15816.26729-15662.97020 16191.24606     0.15257    68.40188    -0.01291
  n-local   -78.09146   -78.98352   -81.60092    -0.00124     0.11945     0.00008
  augment    90.15525    89.80981    87.90377     0.00000    -0.18727    -0.00040
  Kinetic  1380.99024  1383.50985  1397.87782     0.00385     3.13464    -0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.52770    -2.20722    -1.64303    -0.00217     0.20923    -0.00067
  in kB      -4.96017    -7.16647    -5.33466    -0.00706     0.67933    -0.00218
  external pressure =       -5.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.762E-02 -.408E+02 0.114E+04   -.745E-02 0.361E+02 -.114E+04   -.121E-02 0.383E+01 -.458E+01   0.651E-06 -.150E-02 0.161E-02
   -.167E-01 -.300E+01 0.183E+03   0.166E-01 0.250E+01 -.182E+03   -.167E-03 0.517E+00 -.951E+00   0.840E-05 -.662E-02 -.113E-01
   -.174E-01 0.675E+02 -.859E+03   0.171E-01 -.666E+02 0.860E+03   0.113E-03 -.939E+00 -.135E+01   0.684E-05 0.165E-01 -.149E-01
   -.466E-02 0.982E+01 0.834E+03   0.452E-02 -.787E+01 -.835E+03   -.583E-03 -.146E+01 0.136E+01   0.883E-07 0.548E-02 0.616E-02
   -.134E-01 -.898E+01 -.130E+03   0.135E-01 0.915E+01 0.129E+03   -.449E-03 -.192E+00 0.811E+00   -.235E-04 -.722E-02 0.278E-01
   -.134E-01 -.800E+02 -.109E+04   0.134E-01 0.773E+02 0.109E+04   -.440E-03 0.258E+01 0.415E+00   0.624E-04 0.930E-02 0.419E-02
   0.593E-02 0.329E+02 0.603E+03   -.623E-02 -.355E+02 -.607E+03   0.157E-03 0.288E+01 0.376E+01   -.221E-06 0.170E-03 0.260E-02
   0.152E-01 0.940E+00 0.997E+02   -.163E-01 -.138E+01 -.101E+03   0.526E-03 0.476E+00 0.877E+00   0.717E-05 0.448E-02 -.676E-02
   0.108E-01 -.560E+02 -.457E+03   -.115E-01 0.580E+02 0.458E+03   0.160E-03 -.196E+01 -.160E+00   -.514E-04 -.793E-02 -.202E-01
   -.677E-02 -.641E+01 0.405E+03   0.698E-02 0.657E+01 -.404E+03   0.106E-03 -.163E-01 -.138E+01   -.427E-06 -.603E-04 0.705E-03
   0.103E-01 0.806E+01 -.647E+02   -.111E-01 -.806E+01 0.650E+02   0.196E-03 -.162E-02 -.325E+00   -.705E-05 0.107E-01 0.520E-02
   0.186E-01 0.677E+02 -.661E+03   -.194E-01 -.702E+02 0.667E+03   0.279E-03 0.249E+01 -.534E+01   -.372E-04 0.500E-03 0.577E-02
 -----------------------------------------------------------------------------------------------
   -.392E-02 -.824E+01 0.685E+01   -.289E-13 0.284E-13 0.341E-12   -.131E-02 0.821E+01 -.686E+01   -.343E-04 0.238E-01 0.903E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000606     -0.886196      0.916767
      2.22723      5.08642      4.15204         0.000164      0.014834      0.014045
      0.12396      5.28759      7.84354         0.000209     -0.042722      0.020849
      2.22726      1.70963      1.66682        -0.000284      0.496565     -0.199975
      0.12394      1.74144      5.35693         0.000098     -0.026953     -0.071909
      2.22723      1.44471      8.49644         0.000064     -0.028428     -0.038956
      0.12405      2.55350      0.45258         0.000298      0.294850     -0.198936
      2.22733      2.52917      4.15817        -0.000127      0.042745     -0.040403
      0.12410      2.63865      7.80211        -0.000217      0.027803     -0.022707
      2.22726      5.97495      1.66682         0.000757      0.140776     -0.415271
      0.12413      5.99056      5.32209        -0.000142      0.008954      0.033646
      2.22737      5.93401      9.11854        -0.000214     -0.042228      0.002848
 -----------------------------------------------------------------------------------
    total drift:                               -0.005271     -0.005412     -0.009648


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.28914703 eV

  energy  without entropy=      -35.31035238  energy(sigma->0) =      -35.29621548
 
 d Force = 0.3209169E-02[ 0.262E-02, 0.380E-02]  d Energy = 0.3153917E-02 0.553E-04
 d Force =-0.8917075E+01[-0.888E+01,-0.895E+01]  d Ewald  =-0.8917178E+01 0.103E-03


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -1.52770     -0.00217     -0.00067
     -0.00217     -2.20722      0.20923
     -0.00067      0.20923     -1.64303
  FORCES: max atom, RMS     0.076794    0.039425
  FORCE total and by dimension    0.136573    0.071909
  Stress total and by dimension    3.161138    2.207219
 Conjugate gradient step on ions:
 trial-energy change:   -0.003154  1 .order   -0.003209   -0.003802   -0.002616
  (g-gl).g = 0.146E-02      g.g   = 0.150E-02  gl.gl    = 0.390E-02
 g(Force)  = 0.150E-02   g(Stress)= 0.000E+00 ortho     = 0.241E-04
 gamma     =   0.37358
 trial     =   2.51583
 opt step  =   8.06454  (harmonic =   8.06454) maximal distance =0.02127224
 next E    =   -35.292087   (d E  =  -0.00609)


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


    WAVPRE:  cpu time      0.0020: real time      0.0131
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0432: real time      0.0432
     LOOP+:  cpu time      3.3712: real time      3.4326


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


    POTLOK:  cpu time      0.0073: real time      0.0077
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5097: real time      0.5097
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5377: real time      0.5382

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1317673E-01  (-0.2745995E+01)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7690788 magnetization 

 Broyden mixing:
  rms(total) = 0.67891E-01    rms(broyden)= 0.67883E-01
  rms(prec ) = 0.69349E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1278.29420655
  -Hartree energ DENC   =    -10542.87678126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64202174
  PAW double counting   =     10814.18804345   -10586.94927495
  entropy T*S    EENTRO =         0.02116758
  eigenvalues    EBANDS =      -800.20496553
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.27596933 eV

  energy without entropy =      -35.29713691  energy(sigma->0) =      -35.28302519


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5654: real time      0.5672
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5947: real time      0.6081

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.1601894E-01  (-0.1826429E-01)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7612465 magnetization 

 Broyden mixing:
  rms(total) = 0.30435E-01    rms(broyden)= 0.30432E-01
  rms(prec ) = 0.31461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  0.7435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1278.29420655
  -Hartree energ DENC   =    -10542.72439878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64191349
  PAW double counting   =     10819.09736269   -10591.91151228
  entropy T*S    EENTRO =         0.02126206
  eigenvalues    EBANDS =      -800.32043509
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29198826 eV

  energy without entropy =      -35.31325033  energy(sigma->0) =      -35.29907562


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0203
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5750: real time      0.5750
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6042: real time      0.6163

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.3260889E-03  (-0.2489025E-03)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7630384 magnetization 

 Broyden mixing:
  rms(total) = 0.22500E-01    rms(broyden)= 0.22499E-01
  rms(prec ) = 0.23038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1492
  1.1492  1.1492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1278.29420655
  -Hartree energ DENC   =    -10542.56111698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64110769
  PAW double counting   =     10818.76035169   -10591.55883364
  entropy T*S    EENTRO =         0.02126055
  eigenvalues    EBANDS =      -800.49825113
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29166217 eV

  energy without entropy =      -35.31292273  energy(sigma->0) =      -35.29874903


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0185
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5697: real time      0.5713
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5992: real time      0.6107

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.2217057E-03  (-0.5893127E-04)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7631601 magnetization 

 Broyden mixing:
  rms(total) = 0.11282E-01    rms(broyden)= 0.11282E-01
  rms(prec ) = 0.11459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4681
  2.5280  0.9881  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1278.29420655
  -Hartree energ DENC   =    -10542.43857498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64200038
  PAW double counting   =     10818.35574320   -10591.15083399
  entropy T*S    EENTRO =         0.02124229
  eigenvalues    EBANDS =      -800.62483703
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29144047 eV

  energy without entropy =      -35.31268276  energy(sigma->0) =      -35.29852123


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0200
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5755: real time      0.5768
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6047: real time      0.6178

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.4972331E-05  (-0.3283147E-04)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7635034 magnetization 

 Broyden mixing:
  rms(total) = 0.42932E-02    rms(broyden)= 0.42932E-02
  rms(prec ) = 0.44058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3565
  2.5842  0.9086  0.9667  0.9667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1278.29420655
  -Hartree energ DENC   =    -10542.28982266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64188596
  PAW double counting   =     10818.64664006   -10591.43513506
  entropy T*S    EENTRO =         0.02124478
  eigenvalues    EBANDS =      -800.78006822
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29143550 eV

  energy without entropy =      -35.31268028  energy(sigma->0) =      -35.29851709


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4956: real time      0.4958
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5062: real time      0.5179

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1327082E-05  (-0.4855700E-05)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7635034 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1278.29420655
  -Hartree energ DENC   =    -10542.26710696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64180549
  PAW double counting   =     10818.60654789   -10591.39347513
  entropy T*S    EENTRO =         0.02125472
  eigenvalues    EBANDS =      -800.80428249
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29143682 eV

  energy without entropy =      -35.31269154  energy(sigma->0) =      -35.29852173


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4373       2 -42.1334       3 -41.8763       4 -41.7159       5 -42.0931
       6 -42.3437       7 -91.1528       8 -91.8953       9 -92.0791      10 -92.1244
      11 -91.9040      12 -91.5129
 
 
 
 E-fermi :  -1.3438     XC(G=0):  -6.2783     alpha+bet : -4.2771

 Fermi energy:        -1.3438389625

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5816      2.00000
      2     -13.4541      2.00000
      3     -13.3096      2.00000
      4     -13.1465      2.00000
      5     -12.8400      2.00000
      6     -12.3362      2.00000
      7      -9.2927      2.00000
      8      -9.2881      2.00000
      9      -9.1979      2.00000
     10      -9.1388      2.00000
     11      -9.1128      2.00000
     12      -9.0990      2.00000
     13      -9.0840      2.00000
     14      -9.0547      2.00000
     15      -9.0387      2.00000
     16      -9.0202      2.00000
     17      -9.0143      2.00000
     18      -9.0037      2.00000
     19      -8.9384      2.00000
     20      -8.9032      2.00000
     21      -8.8669      2.00000
     22      -8.7758      2.00000
     23      -8.7601      2.00000
     24      -8.7566      2.00000
     25      -8.7181      2.00000
     26      -8.6916      2.00000
     27      -8.6701      2.00000
     28      -8.5538      2.00000
     29      -8.5474      2.00000
     30      -8.4752      2.00000
     31      -8.4191      2.00000
     32      -8.3984      2.00000
     33      -8.3199      2.00000
     34      -8.3150      2.00000
     35      -8.1916      2.00000
     36      -8.1516      2.00000
     37      -5.5256      2.00000
     38      -5.1026      2.00000
     39      -5.0166      2.00000
     40      -4.2531      2.00000
     41      -4.0890      2.00000
     42      -3.5410      2.00000
     43      -3.1394      2.00000
     44      -3.0180      2.00000
     45      -2.7674      2.00000
     46      -2.4323      2.00000
     47      -2.3116      2.00000
     48      -2.1200      2.00000
     49      -2.0146      2.00002
     50      -1.9277      2.00029
     51      -1.7299      2.01988
     52      -1.5543      2.05948
     53      -1.5477      2.05406
     54      -1.3460      1.01814
     55      -0.3185     -0.00000
     56       0.5033     -0.00000
     57       1.4750     -0.00000
     58       1.6952     -0.00000
     59       2.2764     -0.00000
     60       2.3829     -0.00000
     61       2.9089     -0.00000
     62       3.2262     -0.00000
     63       3.7112     -0.00000
     64       4.1911      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5270      2.00000
      2     -13.4164      2.00000
      3     -13.2764      2.00000
      4     -13.1299      2.00000
      5     -12.8212      2.00000
      6     -12.3102      2.00000
      7      -9.2660      2.00000
      8      -9.2604      2.00000
      9      -9.1600      2.00000
     10      -9.1052      2.00000
     11      -9.0901      2.00000
     12      -9.0758      2.00000
     13      -9.0707      2.00000
     14      -9.0429      2.00000
     15      -9.0342      2.00000
     16      -9.0326      2.00000
     17      -9.0063      2.00000
     18      -8.9926      2.00000
     19      -8.9403      2.00000
     20      -8.8658      2.00000
     21      -8.8484      2.00000
     22      -8.7821      2.00000
     23      -8.7643      2.00000
     24      -8.7517      2.00000
     25      -8.7034      2.00000
     26      -8.6978      2.00000
     27      -8.6575      2.00000
     28      -8.5426      2.00000
     29      -8.5347      2.00000
     30      -8.4995      2.00000
     31      -8.3845      2.00000
     32      -8.3625      2.00000
     33      -8.3341      2.00000
     34      -8.2582      2.00000
     35      -8.1638      2.00000
     36      -8.1103      2.00000
     37      -5.4119      2.00000
     38      -5.0232      2.00000
     39      -4.9552      2.00000
     40      -4.3099      2.00000
     41      -4.0624      2.00000
     42      -3.6430      2.00000
     43      -3.5961      2.00000
     44      -3.3059      2.00000
     45      -3.1348      2.00000
     46      -3.0685      2.00000
     47      -2.6237      2.00000
     48      -2.4528      2.00000
     49      -2.3156      2.00000
     50      -2.0573      2.00001
     51      -1.9497      2.00016
     52      -1.8682      2.00132
     53      -1.8034      2.00545
     54      -1.5014      1.97373
     55       0.2349     -0.00000
     56       0.9841     -0.00000
     57       1.8695     -0.00000
     58       2.2483     -0.00000
     59       2.7885     -0.00000
     60       2.9694     -0.00000
     61       3.0972     -0.00000
     62       3.4630     -0.00000
     63       3.7899     -0.00000
     64       4.1723      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4096      2.00000
      2     -13.3428      2.00000
      3     -13.2070      2.00000
      4     -13.1040      2.00000
      5     -12.7839      2.00000
      6     -12.2579      2.00000
      7      -9.1903      2.00000
      8      -9.1850      2.00000
      9      -9.1050      2.00000
     10      -9.0857      2.00000
     11      -9.0817      2.00000
     12      -9.0492      2.00000
     13      -9.0325      2.00000
     14      -9.0197      2.00000
     15      -9.0170      2.00000
     16      -8.9972      2.00000
     17      -8.9730      2.00000
     18      -8.9280      2.00000
     19      -8.9138      2.00000
     20      -8.8418      2.00000
     21      -8.8196      2.00000
     22      -8.7828      2.00000
     23      -8.7649      2.00000
     24      -8.7184      2.00000
     25      -8.7020      2.00000
     26      -8.6603      2.00000
     27      -8.5862      2.00000
     28      -8.5483      2.00000
     29      -8.4977      2.00000
     30      -8.4581      2.00000
     31      -8.3828      2.00000
     32      -8.3386      2.00000
     33      -8.2484      2.00000
     34      -8.1607      2.00000
     35      -8.1304      2.00000
     36      -8.0726      2.00000
     37      -5.2317      2.00000
     38      -5.0881      2.00000
     39      -4.9243      2.00000
     40      -4.7157      2.00000
     41      -4.4168      2.00000
     42      -4.1126      2.00000
     43      -3.9508      2.00000
     44      -3.7956      2.00000
     45      -3.6419      2.00000
     46      -3.3254      2.00000
     47      -3.1822      2.00000
     48      -2.7918      2.00000
     49      -2.6969      2.00000
     50      -2.4785      2.00000
     51      -2.3241      2.00000
     52      -2.1629      2.00000
     53      -2.0799      2.00000
     54      -1.5895      2.07091
     55       0.7265     -0.00000
     56       1.7556     -0.00000
     57       2.1323     -0.00000
     58       2.6516     -0.00000
     59       2.7390     -0.00000
     60       3.0397     -0.00000
     61       3.1264     -0.00000
     62       3.6744     -0.00000
     63       3.9727     -0.00000
     64       4.2678      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3420      2.00000
      2     -13.3109      2.00000
      3     -13.1680      2.00000
      4     -13.0986      2.00000
      5     -12.7653      2.00000
      6     -12.2316      2.00000
      7      -9.1381      2.00000
      8      -9.1381      2.00000
      9      -9.1109      2.00000
     10      -9.0964      2.00000
     11      -9.0756      2.00000
     12      -9.0520      2.00000
     13      -9.0256      2.00000
     14      -9.0024      2.00000
     15      -8.9873      2.00000
     16      -8.9755      2.00000
     17      -8.9322      2.00000
     18      -8.9118      2.00000
     19      -8.8696      2.00000
     20      -8.8560      2.00000
     21      -8.7946      2.00000
     22      -8.7584      2.00000
     23      -8.7390      2.00000
     24      -8.7375      2.00000
     25      -8.6517      2.00000
     26      -8.6117      2.00000
     27      -8.5629      2.00000
     28      -8.5567      2.00000
     29      -8.4234      2.00000
     30      -8.3980      2.00000
     31      -8.3958      2.00000
     32      -8.2796      2.00000
     33      -8.2169      2.00000
     34      -8.2012      2.00000
     35      -8.1215      2.00000
     36      -8.0800      2.00000
     37      -5.2526      2.00000
     38      -5.2506      2.00000
     39      -5.0906      2.00000
     40      -4.9728      2.00000
     41      -4.5859      2.00000
     42      -4.4589      2.00000
     43      -3.9977      2.00000
     44      -3.8126      2.00000
     45      -3.5974      2.00000
     46      -3.5157      2.00000
     47      -3.0767      2.00000
     48      -2.9518      2.00000
     49      -2.8364      2.00000
     50      -2.7322      2.00000
     51      -2.4555      2.00000
     52      -2.4178      2.00000
     53      -2.2166      2.00000
     54      -1.6297      2.06131
     55       0.8577     -0.00000
     56       2.1309     -0.00000
     57       2.3543     -0.00000
     58       2.3691     -0.00000
     59       2.7467     -0.00000
     60       2.8213     -0.00000
     61       3.0615     -0.00000
     62       3.6677     -0.00000
     63       4.1060     -0.00000
     64       4.3646      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5407      2.00000
      2     -13.4350      2.00000
      3     -13.3019      2.00000
      4     -13.1786      2.00000
      5     -12.8543      2.00000
      6     -12.3375      2.00000
      7      -9.2879      2.00000
      8      -9.2830      2.00000
      9      -9.1997      2.00000
     10      -9.1399      2.00000
     11      -9.0983      2.00000
     12      -9.0853      2.00000
     13      -9.0825      2.00000
     14      -9.0556      2.00000
     15      -9.0366      2.00000
     16      -9.0197      2.00000
     17      -9.0145      2.00000
     18      -9.0062      2.00000
     19      -8.9470      2.00000
     20      -8.9335      2.00000
     21      -8.8688      2.00000
     22      -8.7672      2.00000
     23      -8.7547      2.00000
     24      -8.7415      2.00000
     25      -8.7240      2.00000
     26      -8.7130      2.00000
     27      -8.6803      2.00000
     28      -8.5570      2.00000
     29      -8.5499      2.00000
     30      -8.4839      2.00000
     31      -8.4588      2.00000
     32      -8.4165      2.00000
     33      -8.3944      2.00000
     34      -8.3218      2.00000
     35      -8.3022      2.00000
     36      -8.2071      2.00000
     37      -5.2071      2.00000
     38      -4.9625      2.00000
     39      -4.8447      2.00000
     40      -4.4089      2.00000
     41      -3.7561      2.00000
     42      -3.3980      2.00000
     43      -3.1428      2.00000
     44      -3.0066      2.00000
     45      -2.6781      2.00000
     46      -2.6587      2.00000
     47      -2.3612      2.00000
     48      -2.2674      2.00000
     49      -2.1554      2.00000
     50      -2.0167      2.00002
     51      -1.8653      2.00141
     52      -1.6809      2.03839
     53      -1.5486      2.05483
     54      -1.4444      1.74331
     55       0.2335     -0.00000
     56       0.8529     -0.00000
     57       1.5001     -0.00000
     58       1.7310     -0.00000
     59       2.2036     -0.00000
     60       2.3356     -0.00000
     61       2.8809     -0.00000
     62       3.0431     -0.00000
     63       3.9460     -0.00000
     64       4.1036     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4913      2.00000
      2     -13.3995      2.00000
      3     -13.2710      2.00000
      4     -13.1568      2.00000
      5     -12.8311      2.00000
      6     -12.3094      2.00000
      7      -9.2602      2.00000
      8      -9.2581      2.00000
      9      -9.1619      2.00000
     10      -9.1019      2.00000
     11      -9.0874      2.00000
     12      -9.0780      2.00000
     13      -9.0568      2.00000
     14      -9.0416      2.00000
     15      -9.0348      2.00000
     16      -9.0251      2.00000
     17      -9.0050      2.00000
     18      -8.9922      2.00000
     19      -8.9467      2.00000
     20      -8.8942      2.00000
     21      -8.8579      2.00000
     22      -8.7762      2.00000
     23      -8.7638      2.00000
     24      -8.7388      2.00000
     25      -8.7250      2.00000
     26      -8.7071      2.00000
     27      -8.6397      2.00000
     28      -8.5452      2.00000
     29      -8.5376      2.00000
     30      -8.5092      2.00000
     31      -8.4083      2.00000
     32      -8.3744      2.00000
     33      -8.3585      2.00000
     34      -8.3286      2.00000
     35      -8.2669      2.00000
     36      -8.1566      2.00000
     37      -5.1554      2.00000
     38      -4.9425      2.00000
     39      -4.8194      2.00000
     40      -4.4678      2.00000
     41      -3.9721      2.00000
     42      -3.4634      2.00000
     43      -3.3924      2.00000
     44      -3.2979      2.00000
     45      -3.1321      2.00000
     46      -2.9475      2.00000
     47      -2.8251      2.00000
     48      -2.5542      2.00000
     49      -2.3122      2.00000
     50      -2.0710      2.00000
     51      -2.0421      2.00001
     52      -1.9401      2.00021
     53      -1.8564      2.00174
     54      -1.5419      2.04824
     55       0.5318     -0.00000
     56       1.2834     -0.00000
     57       1.9073     -0.00000
     58       2.2741     -0.00000
     59       2.6007     -0.00000
     60       2.8156     -0.00000
     61       3.0594     -0.00000
     62       3.4874     -0.00000
     63       4.0071     -0.00000
     64       4.1888      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4913      2.00000
      2     -13.3995      2.00000
      3     -13.2710      2.00000
      4     -13.1568      2.00000
      5     -12.8312      2.00000
      6     -12.3094      2.00000
      7      -9.2602      2.00000
      8      -9.2582      2.00000
      9      -9.1619      2.00000
     10      -9.1019      2.00000
     11      -9.0873      2.00000
     12      -9.0779      2.00000
     13      -9.0568      2.00000
     14      -9.0416      2.00000
     15      -9.0348      2.00000
     16      -9.0251      2.00000
     17      -9.0050      2.00000
     18      -8.9922      2.00000
     19      -8.9467      2.00000
     20      -8.8942      2.00000
     21      -8.8579      2.00000
     22      -8.7762      2.00000
     23      -8.7638      2.00000
     24      -8.7388      2.00000
     25      -8.7250      2.00000
     26      -8.7071      2.00000
     27      -8.6397      2.00000
     28      -8.5452      2.00000
     29      -8.5376      2.00000
     30      -8.5092      2.00000
     31      -8.4083      2.00000
     32      -8.3744      2.00000
     33      -8.3585      2.00000
     34      -8.3286      2.00000
     35      -8.2669      2.00000
     36      -8.1566      2.00000
     37      -5.1553      2.00000
     38      -4.9424      2.00000
     39      -4.8194      2.00000
     40      -4.4679      2.00000
     41      -3.9721      2.00000
     42      -3.4634      2.00000
     43      -3.3924      2.00000
     44      -3.2981      2.00000
     45      -3.1322      2.00000
     46      -2.9475      2.00000
     47      -2.8252      2.00000
     48      -2.5542      2.00000
     49      -2.3121      2.00000
     50      -2.0711      2.00000
     51      -2.0420      2.00001
     52      -1.9401      2.00021
     53      -1.8563      2.00174
     54      -1.5420      2.04825
     55       0.5318     -0.00000
     56       1.2834     -0.00000
     57       1.9073     -0.00000
     58       2.2741     -0.00000
     59       2.6006     -0.00000
     60       2.8156     -0.00000
     61       3.0594     -0.00000
     62       3.4873     -0.00000
     63       4.0071     -0.00000
     64       4.1887      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3877      2.00000
      2     -13.3294      2.00000
      3     -13.2079      2.00000
      4     -13.1173      2.00000
      5     -12.7848      2.00000
      6     -12.2532      2.00000
      7      -9.1861      2.00000
      8      -9.1832      2.00000
      9      -9.1072      2.00000
     10      -9.0904      2.00000
     11      -9.0873      2.00000
     12      -9.0466      2.00000
     13      -9.0403      2.00000
     14      -9.0183      2.00000
     15      -9.0172      2.00000
     16      -8.9923      2.00000
     17      -8.9778      2.00000
     18      -8.9294      2.00000
     19      -8.9047      2.00000
     20      -8.8422      2.00000
     21      -8.8224      2.00000
     22      -8.7874      2.00000
     23      -8.7593      2.00000
     24      -8.7408      2.00000
     25      -8.6944      2.00000
     26      -8.6639      2.00000
     27      -8.5709      2.00000
     28      -8.5463      2.00000
     29      -8.5000      2.00000
     30      -8.4502      2.00000
     31      -8.3875      2.00000
     32      -8.3421      2.00000
     33      -8.2855      2.00000
     34      -8.2292      2.00000
     35      -8.1901      2.00000
     36      -8.0925      2.00000
     37      -5.2155      2.00000
     38      -5.1399      2.00000
     39      -4.9093      2.00000
     40      -4.8726      2.00000
     41      -4.6094      2.00000
     42      -4.2181      2.00000
     43      -3.7153      2.00000
     44      -3.5616      2.00000
     45      -3.4102      2.00000
     46      -3.0600      2.00000
     47      -2.9721      2.00000
     48      -2.8810      2.00000
     49      -2.5798      2.00000
     50      -2.3796      2.00000
     51      -2.3107      2.00000
     52      -2.2643      2.00000
     53      -2.1272      2.00000
     54      -1.6015      2.06978
     55       0.8054     -0.00000
     56       1.7945     -0.00000
     57       2.0046     -0.00000
     58       2.5987     -0.00000
     59       2.7477     -0.00000
     60       2.9296     -0.00000
     61       3.1457     -0.00000
     62       3.8631     -0.00000
     63       3.9473     -0.00000
     64       4.0519     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3877      2.00000
      2     -13.3294      2.00000
      3     -13.2079      2.00000
      4     -13.1173      2.00000
      5     -12.7848      2.00000
      6     -12.2532      2.00000
      7      -9.1861      2.00000
      8      -9.1833      2.00000
      9      -9.1072      2.00000
     10      -9.0904      2.00000
     11      -9.0873      2.00000
     12      -9.0466      2.00000
     13      -9.0403      2.00000
     14      -9.0183      2.00000
     15      -9.0172      2.00000
     16      -8.9922      2.00000
     17      -8.9778      2.00000
     18      -8.9295      2.00000
     19      -8.9048      2.00000
     20      -8.8422      2.00000
     21      -8.8224      2.00000
     22      -8.7874      2.00000
     23      -8.7593      2.00000
     24      -8.7408      2.00000
     25      -8.6944      2.00000
     26      -8.6639      2.00000
     27      -8.5709      2.00000
     28      -8.5463      2.00000
     29      -8.5000      2.00000
     30      -8.4502      2.00000
     31      -8.3875      2.00000
     32      -8.3421      2.00000
     33      -8.2855      2.00000
     34      -8.2292      2.00000
     35      -8.1901      2.00000
     36      -8.0925      2.00000
     37      -5.2152      2.00000
     38      -5.1398      2.00000
     39      -4.9094      2.00000
     40      -4.8726      2.00000
     41      -4.6095      2.00000
     42      -4.2181      2.00000
     43      -3.7153      2.00000
     44      -3.5617      2.00000
     45      -3.4103      2.00000
     46      -3.0600      2.00000
     47      -2.9721      2.00000
     48      -2.8809      2.00000
     49      -2.5798      2.00000
     50      -2.3795      2.00000
     51      -2.3107      2.00000
     52      -2.2643      2.00000
     53      -2.1272      2.00000
     54      -1.6015      2.06978
     55       0.8054     -0.00000
     56       1.7946     -0.00000
     57       2.0046     -0.00000
     58       2.5987     -0.00000
     59       2.7477     -0.00000
     60       2.9296     -0.00000
     61       3.1457     -0.00000
     62       3.8631     -0.00000
     63       3.9472     -0.00000
     64       4.0519     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3319      2.00000
      2     -13.2960      2.00000
      3     -13.1749      2.00000
      4     -13.1012      2.00000
      5     -12.7615      2.00000
      6     -12.2251      2.00000
      7      -9.1369      2.00000
      8      -9.1366      2.00000
      9      -9.1171      2.00000
     10      -9.1057      2.00000
     11      -9.0853      2.00000
     12      -9.0441      2.00000
     13      -9.0318      2.00000
     14      -8.9911      2.00000
     15      -8.9841      2.00000
     16      -8.9788      2.00000
     17      -8.9518      2.00000
     18      -8.9326      2.00000
     19      -8.8521      2.00000
     20      -8.8367      2.00000
     21      -8.7942      2.00000
     22      -8.7610      2.00000
     23      -8.7458      2.00000
     24      -8.7368      2.00000
     25      -8.6647      2.00000
     26      -8.6217      2.00000
     27      -8.5538      2.00000
     28      -8.5400      2.00000
     29      -8.4222      2.00000
     30      -8.4019      2.00000
     31      -8.3939      2.00000
     32      -8.2847      2.00000
     33      -8.2563      2.00000
     34      -8.2108      2.00000
     35      -8.1541      2.00000
     36      -8.0825      2.00000
     37      -5.3782      2.00000
     38      -5.3336      2.00000
     39      -5.1636      2.00000
     40      -5.1020      2.00000
     41      -4.9082      2.00000
     42      -4.6880      2.00000
     43      -3.4858      2.00000
     44      -3.4751      2.00000
     45      -3.3661      2.00000
     46      -3.3546      2.00000
     47      -2.8966      2.00000
     48      -2.7275      2.00000
     49      -2.6424      2.00000
     50      -2.6105      2.00000
     51      -2.5413      2.00000
     52      -2.4970      2.00000
     53      -2.2592      2.00000
     54      -1.6276      2.06211
     55       0.8703     -0.00000
     56       1.8594     -0.00000
     57       2.1291     -0.00000
     58       2.3111     -0.00000
     59       2.6479     -0.00000
     60       2.8395     -0.00000
     61       3.2904     -0.00000
     62       3.7738     -0.00000
     63       3.9351     -0.00000
     64       4.0087     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4873      2.00000
      2     -13.4175      2.00000
      3     -13.2940      2.00000
      4     -13.2207      2.00000
      5     -12.8696      2.00000
      6     -12.3388      2.00000
      7      -9.2871      2.00000
      8      -9.2734      2.00000
      9      -9.2012      2.00000
     10      -9.1353      2.00000
     11      -9.0974      2.00000
     12      -9.0815      2.00000
     13      -9.0674      2.00000
     14      -9.0426      2.00000
     15      -9.0224      2.00000
     16      -9.0162      2.00000
     17      -9.0156      2.00000
     18      -9.0083      2.00000
     19      -8.9710      2.00000
     20      -8.9570      2.00000
     21      -8.8421      2.00000
     22      -8.8076      2.00000
     23      -8.7590      2.00000
     24      -8.7514      2.00000
     25      -8.7247      2.00000
     26      -8.7215      2.00000
     27      -8.6943      2.00000
     28      -8.5602      2.00000
     29      -8.5426      2.00000
     30      -8.5356      2.00000
     31      -8.4923      2.00000
     32      -8.4852      2.00000
     33      -8.4179      2.00000
     34      -8.3371      2.00000
     35      -8.3237      2.00000
     36      -8.2609      2.00000
     37      -5.0698      2.00000
     38      -4.8941      2.00000
     39      -4.3772      2.00000
     40      -4.0684      2.00000
     41      -3.8412      2.00000
     42      -3.7763      2.00000
     43      -2.7544      2.00000
     44      -2.7510      2.00000
     45      -2.7134      2.00000
     46      -2.6568      2.00000
     47      -2.5875      2.00000
     48      -2.3901      2.00000
     49      -2.3329      2.00000
     50      -2.2552      2.00000
     51      -1.8800      2.00100
     52      -1.8379      2.00264
     53      -1.5639      2.06528
     54      -1.5402      2.04622
     55       0.5888     -0.00000
     56       1.3540     -0.00000
     57       1.7941     -0.00000
     58       1.8178     -0.00000
     59       2.0118     -0.00000
     60       2.1971     -0.00000
     61       2.8462     -0.00000
     62       3.0014     -0.00000
     63       3.7735     -0.00000
     64       3.8181     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4465      2.00000
      2     -13.3828      2.00000
      3     -13.2659      2.00000
      4     -13.1917      2.00000
      5     -12.8417      2.00000
      6     -12.3086      2.00000
      7      -9.2600      2.00000
      8      -9.2506      2.00000
      9      -9.1636      2.00000
     10      -9.0913      2.00000
     11      -9.0868      2.00000
     12      -9.0762      2.00000
     13      -9.0543      2.00000
     14      -9.0404      2.00000
     15      -9.0340      2.00000
     16      -9.0210      2.00000
     17      -8.9927      2.00000
     18      -8.9748      2.00000
     19      -8.9553      2.00000
     20      -8.9312      2.00000
     21      -8.8369      2.00000
     22      -8.8266      2.00000
     23      -8.7667      2.00000
     24      -8.7354      2.00000
     25      -8.7245      2.00000
     26      -8.7003      2.00000
     27      -8.6406      2.00000
     28      -8.5581      2.00000
     29      -8.5346      2.00000
     30      -8.5127      2.00000
     31      -8.4791      2.00000
     32      -8.4345      2.00000
     33      -8.3870      2.00000
     34      -8.3436      2.00000
     35      -8.2955      2.00000
     36      -8.2046      2.00000
     37      -5.0591      2.00000
     38      -4.9008      2.00000
     39      -4.5131      2.00000
     40      -4.2177      2.00000
     41      -4.0420      2.00000
     42      -3.9441      2.00000
     43      -3.2104      2.00000
     44      -3.1549      2.00000
     45      -2.7615      2.00000
     46      -2.7111      2.00000
     47      -2.6194      2.00000
     48      -2.5855      2.00000
     49      -2.5286      2.00000
     50      -2.3860      2.00000
     51      -2.2624      2.00000
     52      -2.0364      2.00001
     53      -1.9299      2.00027
     54      -1.5506      2.05661
     55       0.7925     -0.00000
     56       1.8189     -0.00000
     57       2.1465     -0.00000
     58       2.3273     -0.00000
     59       2.3678     -0.00000
     60       2.5748     -0.00000
     61       2.8980     -0.00000
     62       3.3658     -0.00000
     63       3.8925     -0.00000
     64       3.9978     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3636      2.00000
      2     -13.3132      2.00000
      3     -13.2110      2.00000
      4     -13.1334      2.00000
      5     -12.7857      2.00000
      6     -12.2484      2.00000
      7      -9.1872      2.00000
      8      -9.1770      2.00000
      9      -9.1116      2.00000
     10      -9.0936      2.00000
     11      -9.0919      2.00000
     12      -9.0477      2.00000
     13      -9.0446      2.00000
     14      -9.0186      2.00000
     15      -9.0175      2.00000
     16      -8.9818      2.00000
     17      -8.9741      2.00000
     18      -8.9543      2.00000
     19      -8.8656      2.00000
     20      -8.8553      2.00000
     21      -8.8229      2.00000
     22      -8.8103      2.00000
     23      -8.7565      2.00000
     24      -8.7393      2.00000
     25      -8.6972      2.00000
     26      -8.6582      2.00000
     27      -8.5482      2.00000
     28      -8.5330      2.00000
     29      -8.4842      2.00000
     30      -8.4714      2.00000
     31      -8.4039      2.00000
     32      -8.3725      2.00000
     33      -8.3365      2.00000
     34      -8.2991      2.00000
     35      -8.2124      2.00000
     36      -8.1061      2.00000
     37      -5.2118      2.00000
     38      -5.1363      2.00000
     39      -5.0010      2.00000
     40      -4.8673      2.00000
     41      -4.6653      2.00000
     42      -4.5507      2.00000
     43      -3.4515      2.00000
     44      -3.3326      2.00000
     45      -2.9162      2.00000
     46      -2.8554      2.00000
     47      -2.7081      2.00000
     48      -2.6820      2.00000
     49      -2.6011      2.00000
     50      -2.5631      2.00000
     51      -2.4774      2.00000
     52      -2.3615      2.00000
     53      -2.1713      2.00000
     54      -1.6237      2.06360
     55       0.9574     -0.00000
     56       2.1108     -0.00000
     57       2.1841     -0.00000
     58       2.2622     -0.00000
     59       2.5767     -0.00000
     60       2.6221     -0.00000
     61       2.9895     -0.00000
     62       3.4050     -0.00000
     63       3.7434     -0.00000
     64       4.0157     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3213      2.00000
      2     -13.2784      2.00000
      3     -13.1843      2.00000
      4     -13.1042      2.00000
      5     -12.7577      2.00000
      6     -12.2185      2.00000
      7      -9.1364      2.00000
      8      -9.1359      2.00000
      9      -9.1232      2.00000
     10      -9.1152      2.00000
     11      -9.0953      2.00000
     12      -9.0414      2.00000
     13      -9.0320      2.00000
     14      -8.9929      2.00000
     15      -8.9867      2.00000
     16      -8.9648      2.00000
     17      -8.9633      2.00000
     18      -8.9495      2.00000
     19      -8.8417      2.00000
     20      -8.7984      2.00000
     21      -8.7898      2.00000
     22      -8.7860      2.00000
     23      -8.7534      2.00000
     24      -8.7379      2.00000
     25      -8.6766      2.00000
     26      -8.6292      2.00000
     27      -8.5470      2.00000
     28      -8.5112      2.00000
     29      -8.4265      2.00000
     30      -8.4091      2.00000
     31      -8.3830      2.00000
     32      -8.3070      2.00000
     33      -8.3007      2.00000
     34      -8.2123      2.00000
     35      -8.1905      2.00000
     36      -8.0824      2.00000
     37      -5.3727      2.00000
     38      -5.3644      2.00000
     39      -5.2814      2.00000
     40      -5.2353      2.00000
     41      -5.1512      2.00000
     42      -4.8835      2.00000
     43      -3.2453      2.00000
     44      -3.0447      2.00000
     45      -3.0023      2.00000
     46      -2.9718      2.00000
     47      -2.7491      2.00000
     48      -2.7265      2.00000
     49      -2.6510      2.00000
     50      -2.6325      2.00000
     51      -2.5365      2.00000
     52      -2.3947      2.00000
     53      -2.3514      2.00000
     54      -1.6611      2.04742
     55       0.9722     -0.00000
     56       1.9263     -0.00000
     57       2.1049     -0.00000
     58       2.2013     -0.00000
     59       2.4319     -0.00000
     60       2.4756     -0.00000
     61       3.1634     -0.00000
     62       3.2696     -0.00000
     63       3.6831     -0.00000
     64       3.9670     -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
-19.795   0.000  -0.000   0.019  -0.000 -19.777   0.000  -0.000
  0.000 -19.848   0.011   0.000  -0.016   0.000 -19.828   0.010
 -0.000   0.011 -19.872   0.000   0.004  -0.000   0.010 -19.851
  0.019   0.000   0.000 -19.854   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.794  -0.000  -0.016   0.004
-19.777   0.000  -0.000   0.018  -0.000 -19.740   0.000  -0.000
  0.000 -19.828   0.010   0.000  -0.016   0.000 -19.789   0.010
 -0.000   0.010 -19.851   0.000   0.004  -0.000   0.010 -19.812
  0.018   0.000   0.000 -19.833   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.775  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.027  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.670   0.000  -0.000   1.014   0.000  -1.523  -0.000   0.000  -0.971  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.911   0.096   0.000   0.325  -0.000  -0.794  -0.080  -0.000  -0.306  -0.436   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.096   2.667   0.000   0.324   0.000  -0.079  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.014   0.000   0.000   3.865   0.000  -0.973  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.325   0.324   0.000   4.714  -0.000  -0.306  -0.304  -0.000  -2.529  -0.144   0.097  -0.494  -0.209  -0.000   0.019
 -1.523  -0.000   0.000  -0.973  -0.000   1.378   0.000  -0.000   0.930   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.794  -0.079  -0.000  -0.306   0.000   0.679   0.065   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.080  -0.598  -0.000  -0.304  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.971  -0.000  -0.000  -1.732  -0.000   0.930   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.305  -0.000  -2.529   0.000   0.288   0.285   0.000   2.346   0.136  -0.091   0.526   0.201   0.000  -0.089
 -0.000  -0.436   0.648  -0.000  -0.144   0.000   0.446  -0.670   0.000   0.136   2.640  -0.667  -0.081   0.222   0.000   0.035
  0.000   0.102  -0.107   0.000   0.097  -0.000  -0.135   0.168  -0.000  -0.091  -0.667   0.211   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.494   0.000   0.145   0.125   0.000   0.526  -0.081   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.019  -0.000  -0.016  -0.028  -0.000  -0.089   0.035  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.071  -0.081   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.018   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0190: real time      0.0190
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0947: real time      0.0947
    STRESS:  cpu time      0.2328: real time      0.2339
    FORCOR:  cpu time      0.0083: real time      0.0083
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5973.16595  5881.19881-10576.07954    -0.09224   -47.50498     0.02891
  Hartree  8726.20301  8667.42698 -6851.52131    -0.04168   -26.71034     0.01523
  E(xc)    -506.44115  -506.61639  -508.04576    -0.00024    -0.11030     0.00005
  Local  -15864.07621-15714.87341 16252.61046     0.12988    71.36203    -0.04324
  n-local   -78.01671   -78.81739   -81.65010    -0.00109     0.11678     0.00028
  augment    90.18110    89.81809    87.89518    -0.00010    -0.18711     0.00140
  Kinetic  1380.83985  1383.22952  1398.42891     0.00347     3.21650    -0.00078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.49156    -1.98119    -1.70956    -0.00202     0.18258     0.00186
  in kB      -4.84284    -6.43260    -5.55067    -0.00655     0.59279     0.00604
  external pressure =       -5.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.764E-02 -.410E+02 0.114E+04   -.747E-02 0.363E+02 -.114E+04   -.122E-02 0.381E+01 -.458E+01   -.602E-06 -.144E-02 0.240E-02
   -.174E-01 -.566E+01 0.179E+03   0.173E-01 0.529E+01 -.178E+03   -.262E-03 0.455E+00 -.937E+00   0.789E-05 -.547E-02 -.222E-01
   -.520E-02 0.659E+02 -.864E+03   0.514E-02 -.650E+02 0.865E+03   -.470E-03 -.914E+00 -.140E+01   -.116E-05 0.268E-01 -.241E-01
   -.449E-02 0.107E+02 0.837E+03   0.435E-02 -.879E+01 -.839E+03   -.584E-03 -.143E+01 0.142E+01   0.675E-06 0.574E-02 0.349E-02
   -.147E-01 -.626E+01 -.127E+03   0.148E-01 0.637E+01 0.126E+03   -.252E-03 -.154E+00 0.725E+00   -.341E-04 -.156E-01 0.510E-01
   -.156E-01 -.807E+02 -.108E+04   0.155E-01 0.781E+02 0.108E+04   0.257E-03 0.258E+01 0.287E+00   0.100E-03 0.175E-01 0.110E-01
   0.592E-02 0.327E+02 0.604E+03   -.622E-02 -.353E+02 -.608E+03   0.157E-03 0.288E+01 0.378E+01   -.438E-07 0.664E-03 0.210E-02
   0.157E-01 0.357E+00 0.100E+03   -.168E-01 -.781E+00 -.101E+03   0.415E-03 0.464E+00 0.876E+00   0.127E-04 0.925E-02 -.133E-01
   0.136E-01 -.531E+02 -.456E+03   -.143E-01 0.549E+02 0.456E+03   0.248E-03 -.186E+01 -.157E+00   -.742E-04 -.121E-01 -.282E-01
   -.687E-02 -.558E+01 0.404E+03   0.708E-02 0.569E+01 -.403E+03   0.102E-03 0.295E-01 -.140E+01   0.640E-06 -.633E-03 -.562E-03
   0.127E-01 0.729E+01 -.688E+02   -.135E-01 -.728E+01 0.692E+02   0.222E-03 -.444E-01 -.423E+00   -.648E-05 0.158E-01 0.823E-02
   0.559E-02 0.670E+02 -.663E+03   -.589E-02 -.695E+02 0.668E+03   0.910E-04 0.240E+01 -.537E+01   -.480E-04 0.117E-02 0.810E-02
 -----------------------------------------------------------------------------------------------
   -.320E-02 -.826E+01 0.719E+01   -.289E-13 -.142E-13 -.341E-12   -.130E-02 0.822E+01 -.718E+01   -.422E-04 0.417E-01 -.202E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000672     -0.879094      0.918519
      2.22723      5.08430      4.16668        -0.000049      0.075324     -0.028768
      0.12401      5.26823      7.85608        -0.000147     -0.007383      0.005968
      2.22726      1.70963      1.66682        -0.000346      0.481744     -0.242142
      0.12394      1.74925      5.32296         0.000180     -0.063518      0.058209
      2.22719      1.42798      8.47592         0.000635      0.054749     -0.049519
      0.12405      2.55350      0.45258         0.000237      0.293388     -0.198552
      2.22734      2.53466      4.15132        -0.000284      0.050049     -0.077882
      0.12406      2.63360      7.78671        -0.000144     -0.018279     -0.049457
      2.22726      5.97495      1.66682         0.000694      0.134792     -0.383443
      0.12413      5.99874      5.32704        -0.000228     -0.019312      0.050142
      2.22734      5.93362      9.12646         0.000124     -0.102461     -0.003075
 -----------------------------------------------------------------------------------
    total drift:                               -0.004538     -0.004231      0.006544


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.29143682 eV

  energy  without entropy=      -35.31269154  energy(sigma->0) =      -35.29852173
 
 d Force = 0.2400664E-02[-0.969E-03, 0.577E-02]  d Energy = 0.2289796E-02 0.111E-03
 d Force =-0.1943472E+02[-0.193E+02,-0.196E+02]  d Ewald  =-0.1943584E+02 0.111E-02


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -1.49156     -0.00202      0.00186
     -0.00202     -1.98119      0.18258
      0.00186      0.18258     -1.70956
  FORCES: max atom, RMS     0.102507    0.060697
  FORCE total and by dimension    0.210262    0.102461
  Stress total and by dimension    3.023102    1.981191


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


    WAVPRE:  cpu time      0.0027: real time      0.0133
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0438: real time      0.0439
     LOOP+:  cpu time      3.8640: real time      3.9491


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


    POTLOK:  cpu time      0.0073: real time      0.0076
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      0.5117: real time      0.5117
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0184
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5399: real time      0.5406

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6108374E-03  (-0.2639753E+00)
 number of electron     107.9999930 magnetization 
 augmentation part       29.7644469 magnetization 

 Broyden mixing:
  rms(total) = 0.36964E-01    rms(broyden)= 0.36962E-01
  rms(prec ) = 0.37383E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1286.68857626
  -Hartree energ DENC   =    -10550.69404179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64250996
  PAW double counting   =     10818.64429672   -10591.43068268
  entropy T*S    EENTRO =         0.02115231
  eigenvalues    EBANDS =      -800.77224853
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29082466 eV

  energy without entropy =      -35.31197697  energy(sigma->0) =      -35.29787543


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0088: real time      0.0198
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5646: real time      0.5660
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5945: real time      0.6070

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.2504188E-02  (-0.2815380E-02)
 number of electron     107.9999930 magnetization 
 augmentation part       29.7634767 magnetization 

 Broyden mixing:
  rms(total) = 0.13057E-01    rms(broyden)= 0.13056E-01
  rms(prec ) = 0.13477E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  0.7635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1286.68857626
  -Hartree energ DENC   =    -10550.64037332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64222003
  PAW double counting   =     10818.33148633   -10591.12050383
  entropy T*S    EENTRO =         0.02114041
  eigenvalues    EBANDS =      -800.82548782
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29332885 eV

  energy without entropy =      -35.31446925  energy(sigma->0) =      -35.30037565


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0086: real time      0.0190
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5732: real time      0.5732
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6030: real time      0.6134

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.6944303E-04  (-0.3750862E-04)
 number of electron     107.9999930 magnetization 
 augmentation part       29.7636770 magnetization 

 Broyden mixing:
  rms(total) = 0.10120E-01    rms(broyden)= 0.10120E-01
  rms(prec ) = 0.10327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2717
  1.2717  1.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1286.68857626
  -Hartree energ DENC   =    -10550.59274816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64243494
  PAW double counting   =     10818.43431530   -10591.22004180
  entropy T*S    EENTRO =         0.02112674
  eigenvalues    EBANDS =      -800.87653577
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29325940 eV

  energy without entropy =      -35.31438614  energy(sigma->0) =      -35.30030165


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0170
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5684: real time      0.5703
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5974: real time      0.6082

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.4027062E-04  (-0.1707344E-04)
 number of electron     107.9999930 magnetization 
 augmentation part       29.7636694 magnetization 

 Broyden mixing:
  rms(total) = 0.43532E-02    rms(broyden)= 0.43531E-02
  rms(prec ) = 0.43854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3560
  0.8837  1.6153  1.5690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1286.68857626
  -Hartree energ DENC   =    -10550.52572580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64274033
  PAW double counting   =     10818.54444735   -10591.32800165
  entropy T*S    EENTRO =         0.02110718
  eigenvalues    EBANDS =      -800.94597591
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29321913 eV

  energy without entropy =      -35.31432632  energy(sigma->0) =      -35.30025486


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0187
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4901: real time      0.4915
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5009: real time      0.5126

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5919937E-05  (-0.3951046E-05)
 number of electron     107.9999930 magnetization 
 augmentation part       29.7636694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1286.68857626
  -Hartree energ DENC   =    -10550.48303519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64265797
  PAW double counting   =     10818.66592512   -10591.44849474
  entropy T*S    EENTRO =         0.02109984
  eigenvalues    EBANDS =      -800.98956740
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29322505 eV

  energy without entropy =      -35.31432489  energy(sigma->0) =      -35.30025833


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4339       2 -42.1369       3 -41.8784       4 -41.7129       5 -42.0976
       6 -42.3495       7 -91.1475       8 -91.8992       9 -92.0895      10 -92.1211
      11 -91.9094      12 -91.5138
 
 
 
 E-fermi :  -1.3396     XC(G=0):  -6.2789     alpha+bet : -4.2771

 Fermi energy:        -1.3396049521

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5898      2.00000
      2     -13.4558      2.00000
      3     -13.3122      2.00000
      4     -13.1524      2.00000
      5     -12.8348      2.00000
      6     -12.3316      2.00000
      7      -9.2979      2.00000
      8      -9.2850      2.00000
      9      -9.1952      2.00000
     10      -9.1435      2.00000
     11      -9.1159      2.00000
     12      -9.1030      2.00000
     13      -9.0827      2.00000
     14      -9.0585      2.00000
     15      -9.0358      2.00000
     16      -9.0184      2.00000
     17      -9.0181      2.00000
     18      -9.0061      2.00000
     19      -8.9424      2.00000
     20      -8.9051      2.00000
     21      -8.8718      2.00000
     22      -8.7787      2.00000
     23      -8.7640      2.00000
     24      -8.7611      2.00000
     25      -8.7217      2.00000
     26      -8.6956      2.00000
     27      -8.6742      2.00000
     28      -8.5512      2.00000
     29      -8.5501      2.00000
     30      -8.4775      2.00000
     31      -8.4210      2.00000
     32      -8.3963      2.00000
     33      -8.3184      2.00000
     34      -8.3172      2.00000
     35      -8.1912      2.00000
     36      -8.1511      2.00000
     37      -5.5325      2.00000
     38      -5.1034      2.00000
     39      -5.0142      2.00000
     40      -4.2596      2.00000
     41      -4.0909      2.00000
     42      -3.5398      2.00000
     43      -3.1443      2.00000
     44      -3.0230      2.00000
     45      -2.7685      2.00000
     46      -2.4341      2.00000
     47      -2.3184      2.00000
     48      -2.1212      2.00000
     49      -2.0180      2.00002
     50      -1.9275      2.00026
     51      -1.7328      2.01783
     52      -1.5583      2.06461
     53      -1.5440      2.05451
     54      -1.3426      1.02557
     55      -0.3177     -0.00000
     56       0.4993     -0.00000
     57       1.4736     -0.00000
     58       1.6967     -0.00000
     59       2.2723     -0.00000
     60       2.3858     -0.00000
     61       2.9115     -0.00000
     62       3.2270     -0.00000
     63       3.7189     -0.00000
     64       4.1922      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5354      2.00000
      2     -13.4179      2.00000
      3     -13.2792      2.00000
      4     -13.1359      2.00000
      5     -12.8155      2.00000
      6     -12.3056      2.00000
      7      -9.2714      2.00000
      8      -9.2571      2.00000
      9      -9.1575      2.00000
     10      -9.1093      2.00000
     11      -9.0923      2.00000
     12      -9.0781      2.00000
     13      -9.0728      2.00000
     14      -9.0422      2.00000
     15      -9.0357      2.00000
     16      -9.0307      2.00000
     17      -9.0094      2.00000
     18      -8.9970      2.00000
     19      -8.9437      2.00000
     20      -8.8679      2.00000
     21      -8.8530      2.00000
     22      -8.7853      2.00000
     23      -8.7684      2.00000
     24      -8.7552      2.00000
     25      -8.7072      2.00000
     26      -8.7018      2.00000
     27      -8.6614      2.00000
     28      -8.5418      2.00000
     29      -8.5361      2.00000
     30      -8.5020      2.00000
     31      -8.3830      2.00000
     32      -8.3622      2.00000
     33      -8.3323      2.00000
     34      -8.2616      2.00000
     35      -8.1636      2.00000
     36      -8.1095      2.00000
     37      -5.4186      2.00000
     38      -5.0246      2.00000
     39      -4.9533      2.00000
     40      -4.3161      2.00000
     41      -4.0648      2.00000
     42      -3.6459      2.00000
     43      -3.5971      2.00000
     44      -3.3068      2.00000
     45      -3.1380      2.00000
     46      -3.0729      2.00000
     47      -2.6278      2.00000
     48      -2.4577      2.00000
     49      -2.3165      2.00000
     50      -2.0563      2.00000
     51      -1.9523      2.00013
     52      -1.8672      2.00122
     53      -1.8028      2.00506
     54      -1.4971      1.97362
     55       0.2362     -0.00000
     56       0.9790     -0.00000
     57       1.8663     -0.00000
     58       2.2504     -0.00000
     59       2.7934     -0.00000
     60       2.9643     -0.00000
     61       3.0903     -0.00000
     62       3.4658     -0.00000
     63       3.7913     -0.00000
     64       4.1716      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4193      2.00000
      2     -13.3432      2.00000
      3     -13.2105      2.00000
      4     -13.1101      2.00000
      5     -12.7771      2.00000
      6     -12.2533      2.00000
      7      -9.1955      2.00000
      8      -9.1819      2.00000
      9      -9.1025      2.00000
     10      -9.0890      2.00000
     11      -9.0811      2.00000
     12      -9.0478      2.00000
     13      -9.0358      2.00000
     14      -9.0243      2.00000
     15      -9.0144      2.00000
     16      -9.0007      2.00000
     17      -8.9777      2.00000
     18      -8.9323      2.00000
     19      -8.9168      2.00000
     20      -8.8457      2.00000
     21      -8.8227      2.00000
     22      -8.7857      2.00000
     23      -8.7693      2.00000
     24      -8.7224      2.00000
     25      -8.7045      2.00000
     26      -8.6643      2.00000
     27      -8.5893      2.00000
     28      -8.5510      2.00000
     29      -8.5001      2.00000
     30      -8.4569      2.00000
     31      -8.3802      2.00000
     32      -8.3363      2.00000
     33      -8.2493      2.00000
     34      -8.1638      2.00000
     35      -8.1310      2.00000
     36      -8.0703      2.00000
     37      -5.2375      2.00000
     38      -5.0947      2.00000
     39      -4.9248      2.00000
     40      -4.7190      2.00000
     41      -4.4169      2.00000
     42      -4.1179      2.00000
     43      -3.9531      2.00000
     44      -3.7988      2.00000
     45      -3.6413      2.00000
     46      -3.3264      2.00000
     47      -3.1853      2.00000
     48      -2.7947      2.00000
     49      -2.6982      2.00000
     50      -2.4782      2.00000
     51      -2.3228      2.00000
     52      -2.1640      2.00000
     53      -2.0814      2.00000
     54      -1.5844      2.07092
     55       0.7291     -0.00000
     56       1.7501     -0.00000
     57       2.1277     -0.00000
     58       2.6418     -0.00000
     59       2.7383     -0.00000
     60       3.0284     -0.00000
     61       3.1326     -0.00000
     62       3.6723     -0.00000
     63       3.9727     -0.00000
     64       4.2649      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3543      2.00000
      2     -13.3089      2.00000
      3     -13.1716      2.00000
      4     -13.1049      2.00000
      5     -12.7579      2.00000
      6     -12.2269      2.00000
      7      -9.1432      2.00000
      8      -9.1348      2.00000
      9      -9.1077      2.00000
     10      -9.1020      2.00000
     11      -9.0724      2.00000
     12      -9.0515      2.00000
     13      -9.0295      2.00000
     14      -9.0074      2.00000
     15      -8.9841      2.00000
     16      -8.9791      2.00000
     17      -8.9363      2.00000
     18      -8.9166      2.00000
     19      -8.8742      2.00000
     20      -8.8590      2.00000
     21      -8.7991      2.00000
     22      -8.7594      2.00000
     23      -8.7431      2.00000
     24      -8.7420      2.00000
     25      -8.6549      2.00000
     26      -8.6153      2.00000
     27      -8.5659      2.00000
     28      -8.5594      2.00000
     29      -8.4253      2.00000
     30      -8.3963      2.00000
     31      -8.3939      2.00000
     32      -8.2773      2.00000
     33      -8.2180      2.00000
     34      -8.2029      2.00000
     35      -8.1224      2.00000
     36      -8.0779      2.00000
     37      -5.2597      2.00000
     38      -5.2592      2.00000
     39      -5.0951      2.00000
     40      -4.9696      2.00000
     41      -4.5887      2.00000
     42      -4.4584      2.00000
     43      -4.0059      2.00000
     44      -3.8150      2.00000
     45      -3.5964      2.00000
     46      -3.5190      2.00000
     47      -3.0736      2.00000
     48      -2.9484      2.00000
     49      -2.8416      2.00000
     50      -2.7327      2.00000
     51      -2.4539      2.00000
     52      -2.4229      2.00000
     53      -2.2166      2.00000
     54      -1.6249      2.06154
     55       0.8608     -0.00000
     56       2.1255     -0.00000
     57       2.3441     -0.00000
     58       2.3657     -0.00000
     59       2.7325     -0.00000
     60       2.8218     -0.00000
     61       3.0625     -0.00000
     62       3.6596     -0.00000
     63       4.1099     -0.00000
     64       4.3635      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5497      2.00000
      2     -13.4356      2.00000
      3     -13.3054      2.00000
      4     -13.1844      2.00000
      5     -12.8486      2.00000
      6     -12.3328      2.00000
      7      -9.2885      2.00000
      8      -9.2843      2.00000
      9      -9.1971      2.00000
     10      -9.1452      2.00000
     11      -9.0975      2.00000
     12      -9.0890      2.00000
     13      -9.0842      2.00000
     14      -9.0588      2.00000
     15      -9.0342      2.00000
     16      -9.0193      2.00000
     17      -9.0188      2.00000
     18      -9.0070      2.00000
     19      -8.9513      2.00000
     20      -8.9359      2.00000
     21      -8.8734      2.00000
     22      -8.7704      2.00000
     23      -8.7585      2.00000
     24      -8.7455      2.00000
     25      -8.7278      2.00000
     26      -8.7175      2.00000
     27      -8.6846      2.00000
     28      -8.5544      2.00000
     29      -8.5527      2.00000
     30      -8.4863      2.00000
     31      -8.4613      2.00000
     32      -8.4184      2.00000
     33      -8.3926      2.00000
     34      -8.3192      2.00000
     35      -8.3015      2.00000
     36      -8.2068      2.00000
     37      -5.2113      2.00000
     38      -4.9683      2.00000
     39      -4.8458      2.00000
     40      -4.4126      2.00000
     41      -3.7565      2.00000
     42      -3.3964      2.00000
     43      -3.1454      2.00000
     44      -3.0113      2.00000
     45      -2.6789      2.00000
     46      -2.6642      2.00000
     47      -2.3634      2.00000
     48      -2.2710      2.00000
     49      -2.1592      2.00000
     50      -2.0173      2.00002
     51      -1.8648      2.00129
     52      -1.6846      2.03493
     53      -1.5442      2.05473
     54      -1.4406      1.74551
     55       0.2350     -0.00000
     56       0.8466     -0.00000
     57       1.4955     -0.00000
     58       1.7325     -0.00000
     59       2.2023     -0.00000
     60       2.3313     -0.00000
     61       2.8834     -0.00000
     62       3.0441     -0.00000
     63       3.9539     -0.00000
     64       4.0984     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5006      2.00000
      2     -13.3998      2.00000
      3     -13.2747      2.00000
      4     -13.1627      2.00000
      5     -12.8251      2.00000
      6     -12.3048      2.00000
      7      -9.2636      2.00000
      8      -9.2569      2.00000
      9      -9.1593      2.00000
     10      -9.1061      2.00000
     11      -9.0885      2.00000
     12      -9.0787      2.00000
     13      -9.0606      2.00000
     14      -9.0391      2.00000
     15      -9.0347      2.00000
     16      -9.0272      2.00000
     17      -9.0090      2.00000
     18      -8.9955      2.00000
     19      -8.9503      2.00000
     20      -8.8967      2.00000
     21      -8.8621      2.00000
     22      -8.7800      2.00000
     23      -8.7671      2.00000
     24      -8.7428      2.00000
     25      -8.7293      2.00000
     26      -8.7108      2.00000
     27      -8.6435      2.00000
     28      -8.5442      2.00000
     29      -8.5396      2.00000
     30      -8.5114      2.00000
     31      -8.4095      2.00000
     32      -8.3738      2.00000
     33      -8.3577      2.00000
     34      -8.3287      2.00000
     35      -8.2662      2.00000
     36      -8.1559      2.00000
     37      -5.1592      2.00000
     38      -4.9485      2.00000
     39      -4.8203      2.00000
     40      -4.4710      2.00000
     41      -3.9741      2.00000
     42      -3.4642      2.00000
     43      -3.3932      2.00000
     44      -3.3004      2.00000
     45      -3.1363      2.00000
     46      -2.9511      2.00000
     47      -2.8267      2.00000
     48      -2.5563      2.00000
     49      -2.3162      2.00000
     50      -2.0739      2.00000
     51      -2.0436      2.00001
     52      -1.9406      2.00018
     53      -1.8540      2.00167
     54      -1.5369      2.04729
     55       0.5340     -0.00000
     56       1.2780     -0.00000
     57       1.9032     -0.00000
     58       2.2759     -0.00000
     59       2.6022     -0.00000
     60       2.8090     -0.00000
     61       3.0536     -0.00000
     62       3.4913     -0.00000
     63       4.0105     -0.00000
     64       4.1821      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5006      2.00000
      2     -13.3998      2.00000
      3     -13.2747      2.00000
      4     -13.1627      2.00000
      5     -12.8251      2.00000
      6     -12.3048      2.00000
      7      -9.2636      2.00000
      8      -9.2569      2.00000
      9      -9.1593      2.00000
     10      -9.1061      2.00000
     11      -9.0884      2.00000
     12      -9.0787      2.00000
     13      -9.0606      2.00000
     14      -9.0391      2.00000
     15      -9.0347      2.00000
     16      -9.0272      2.00000
     17      -9.0090      2.00000
     18      -8.9955      2.00000
     19      -8.9503      2.00000
     20      -8.8967      2.00000
     21      -8.8621      2.00000
     22      -8.7800      2.00000
     23      -8.7671      2.00000
     24      -8.7428      2.00000
     25      -8.7294      2.00000
     26      -8.7108      2.00000
     27      -8.6435      2.00000
     28      -8.5442      2.00000
     29      -8.5396      2.00000
     30      -8.5114      2.00000
     31      -8.4094      2.00000
     32      -8.3738      2.00000
     33      -8.3577      2.00000
     34      -8.3287      2.00000
     35      -8.2662      2.00000
     36      -8.1559      2.00000
     37      -5.1591      2.00000
     38      -4.9484      2.00000
     39      -4.8203      2.00000
     40      -4.4711      2.00000
     41      -3.9741      2.00000
     42      -3.4641      2.00000
     43      -3.3932      2.00000
     44      -3.3005      2.00000
     45      -3.1363      2.00000
     46      -2.9511      2.00000
     47      -2.8268      2.00000
     48      -2.5563      2.00000
     49      -2.3161      2.00000
     50      -2.0739      2.00000
     51      -2.0436      2.00001
     52      -1.9407      2.00018
     53      -1.8539      2.00167
     54      -1.5369      2.04731
     55       0.5340     -0.00000
     56       1.2780     -0.00000
     57       1.9032     -0.00000
     58       2.2759     -0.00000
     59       2.6022     -0.00000
     60       2.8090     -0.00000
     61       3.0536     -0.00000
     62       3.4913     -0.00000
     63       4.0104     -0.00000
     64       4.1820      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3984      2.00000
      2     -13.3284      2.00000
      3     -13.2121      2.00000
      4     -13.1235      2.00000
      5     -12.7779      2.00000
      6     -12.2485      2.00000
      7      -9.1888      2.00000
      8      -9.1826      2.00000
      9      -9.1045      2.00000
     10      -9.0942      2.00000
     11      -9.0864      2.00000
     12      -9.0458      2.00000
     13      -9.0434      2.00000
     14      -9.0215      2.00000
     15      -9.0150      2.00000
     16      -8.9962      2.00000
     17      -8.9821      2.00000
     18      -8.9329      2.00000
     19      -8.9089      2.00000
     20      -8.8458      2.00000
     21      -8.8254      2.00000
     22      -8.7906      2.00000
     23      -8.7632      2.00000
     24      -8.7449      2.00000
     25      -8.6974      2.00000
     26      -8.6677      2.00000
     27      -8.5738      2.00000
     28      -8.5489      2.00000
     29      -8.5023      2.00000
     30      -8.4492      2.00000
     31      -8.3851      2.00000
     32      -8.3400      2.00000
     33      -8.2879      2.00000
     34      -8.2295      2.00000
     35      -8.1918      2.00000
     36      -8.0906      2.00000
     37      -5.2190      2.00000
     38      -5.1459      2.00000
     39      -4.9117      2.00000
     40      -4.8731      2.00000
     41      -4.6121      2.00000
     42      -4.2189      2.00000
     43      -3.7178      2.00000
     44      -3.5687      2.00000
     45      -3.4099      2.00000
     46      -3.0639      2.00000
     47      -2.9732      2.00000
     48      -2.8832      2.00000
     49      -2.5819      2.00000
     50      -2.3830      2.00000
     51      -2.3121      2.00000
     52      -2.2618      2.00000
     53      -2.1295      2.00000
     54      -1.5963      2.06993
     55       0.8080     -0.00000
     56       1.7918     -0.00000
     57       1.9977     -0.00000
     58       2.5964     -0.00000
     59       2.7492     -0.00000
     60       2.9271     -0.00000
     61       3.1387     -0.00000
     62       3.8631     -0.00000
     63       3.9459     -0.00000
     64       4.0504     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3984      2.00000
      2     -13.3284      2.00000
      3     -13.2121      2.00000
      4     -13.1235      2.00000
      5     -12.7779      2.00000
      6     -12.2485      2.00000
      7      -9.1888      2.00000
      8      -9.1826      2.00000
      9      -9.1045      2.00000
     10      -9.0942      2.00000
     11      -9.0864      2.00000
     12      -9.0458      2.00000
     13      -9.0434      2.00000
     14      -9.0215      2.00000
     15      -9.0150      2.00000
     16      -8.9962      2.00000
     17      -8.9821      2.00000
     18      -8.9329      2.00000
     19      -8.9089      2.00000
     20      -8.8458      2.00000
     21      -8.8254      2.00000
     22      -8.7906      2.00000
     23      -8.7632      2.00000
     24      -8.7449      2.00000
     25      -8.6974      2.00000
     26      -8.6677      2.00000
     27      -8.5738      2.00000
     28      -8.5489      2.00000
     29      -8.5023      2.00000
     30      -8.4492      2.00000
     31      -8.3851      2.00000
     32      -8.3400      2.00000
     33      -8.2879      2.00000
     34      -8.2295      2.00000
     35      -8.1918      2.00000
     36      -8.0906      2.00000
     37      -5.2188      2.00000
     38      -5.1459      2.00000
     39      -4.9118      2.00000
     40      -4.8731      2.00000
     41      -4.6121      2.00000
     42      -4.2189      2.00000
     43      -3.7179      2.00000
     44      -3.5688      2.00000
     45      -3.4100      2.00000
     46      -3.0639      2.00000
     47      -2.9732      2.00000
     48      -2.8832      2.00000
     49      -2.5819      2.00000
     50      -2.3830      2.00000
     51      -2.3121      2.00000
     52      -2.2618      2.00000
     53      -2.1295      2.00000
     54      -1.5963      2.06993
     55       0.8080     -0.00000
     56       1.7918     -0.00000
     57       1.9978     -0.00000
     58       2.5964     -0.00000
     59       2.7492     -0.00000
     60       2.9271     -0.00000
     61       3.1387     -0.00000
     62       3.8631     -0.00000
     63       3.9459     -0.00000
     64       4.0504     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3444      2.00000
      2     -13.2933      2.00000
      3     -13.1791      2.00000
      4     -13.1075      2.00000
      5     -12.7542      2.00000
      6     -12.2204      2.00000
      7      -9.1417      2.00000
      8      -9.1336      2.00000
      9      -9.1139      2.00000
     10      -9.1119      2.00000
     11      -9.0821      2.00000
     12      -9.0440      2.00000
     13      -9.0352      2.00000
     14      -8.9907      2.00000
     15      -8.9857      2.00000
     16      -8.9825      2.00000
     17      -8.9560      2.00000
     18      -8.9371      2.00000
     19      -8.8558      2.00000
     20      -8.8400      2.00000
     21      -8.7989      2.00000
     22      -8.7620      2.00000
     23      -8.7497      2.00000
     24      -8.7410      2.00000
     25      -8.6680      2.00000
     26      -8.6255      2.00000
     27      -8.5565      2.00000
     28      -8.5428      2.00000
     29      -8.4244      2.00000
     30      -8.3999      2.00000
     31      -8.3922      2.00000
     32      -8.2823      2.00000
     33      -8.2586      2.00000
     34      -8.2121      2.00000
     35      -8.1556      2.00000
     36      -8.0802      2.00000
     37      -5.3827      2.00000
     38      -5.3405      2.00000
     39      -5.1689      2.00000
     40      -5.0989      2.00000
     41      -4.9100      2.00000
     42      -4.6869      2.00000
     43      -3.4885      2.00000
     44      -3.4852      2.00000
     45      -3.3665      2.00000
     46      -3.3597      2.00000
     47      -2.8951      2.00000
     48      -2.7267      2.00000
     49      -2.6447      2.00000
     50      -2.6128      2.00000
     51      -2.5478      2.00000
     52      -2.4937      2.00000
     53      -2.2604      2.00000
     54      -1.6228      2.06233
     55       0.8731     -0.00000
     56       1.8521     -0.00000
     57       2.1267     -0.00000
     58       2.3065     -0.00000
     59       2.6444     -0.00000
     60       2.8433     -0.00000
     61       3.2835     -0.00000
     62       3.7693     -0.00000
     63       3.9356     -0.00000
     64       4.0067     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4989      2.00000
      2     -13.4143      2.00000
      3     -13.3000      2.00000
      4     -13.2258      2.00000
      5     -12.8634      2.00000
      6     -12.3342      2.00000
      7      -9.2839      2.00000
      8      -9.2784      2.00000
      9      -9.1987      2.00000
     10      -9.1416      2.00000
     11      -9.0940      2.00000
     12      -9.0834      2.00000
     13      -9.0705      2.00000
     14      -9.0418      2.00000
     15      -9.0242      2.00000
     16      -9.0210      2.00000
     17      -9.0184      2.00000
     18      -9.0070      2.00000
     19      -8.9729      2.00000
     20      -8.9618      2.00000
     21      -8.8470      2.00000
     22      -8.8124      2.00000
     23      -8.7625      2.00000
     24      -8.7553      2.00000
     25      -8.7285      2.00000
     26      -8.7249      2.00000
     27      -8.6990      2.00000
     28      -8.5576      2.00000
     29      -8.5456      2.00000
     30      -8.5386      2.00000
     31      -8.4947      2.00000
     32      -8.4846      2.00000
     33      -8.4169      2.00000
     34      -8.3372      2.00000
     35      -8.3211      2.00000
     36      -8.2597      2.00000
     37      -5.0746      2.00000
     38      -4.9000      2.00000
     39      -4.3830      2.00000
     40      -4.0704      2.00000
     41      -3.8413      2.00000
     42      -3.7780      2.00000
     43      -2.7566      2.00000
     44      -2.7528      2.00000
     45      -2.7163      2.00000
     46      -2.6566      2.00000
     47      -2.5880      2.00000
     48      -2.3899      2.00000
     49      -2.3346      2.00000
     50      -2.2605      2.00000
     51      -1.8806      2.00088
     52      -1.8413      2.00223
     53      -1.5592      2.06506
     54      -1.5347      2.04482
     55       0.5906     -0.00000
     56       1.3450     -0.00000
     57       1.7860     -0.00000
     58       1.8134     -0.00000
     59       2.0055     -0.00000
     60       2.1993     -0.00000
     61       2.8452     -0.00000
     62       3.0043     -0.00000
     63       3.7736     -0.00000
     64       3.8200     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4583      2.00000
      2     -13.3794      2.00000
      3     -13.2719      2.00000
      4     -13.1970      2.00000
      5     -12.8352      2.00000
      6     -12.3039      2.00000
      7      -9.2568      2.00000
      8      -9.2560      2.00000
      9      -9.1610      2.00000
     10      -9.0964      2.00000
     11      -9.0843      2.00000
     12      -9.0783      2.00000
     13      -9.0589      2.00000
     14      -9.0374      2.00000
     15      -9.0325      2.00000
     16      -9.0244      2.00000
     17      -8.9969      2.00000
     18      -8.9782      2.00000
     19      -8.9590      2.00000
     20      -8.9337      2.00000
     21      -8.8414      2.00000
     22      -8.8311      2.00000
     23      -8.7705      2.00000
     24      -8.7395      2.00000
     25      -8.7282      2.00000
     26      -8.7035      2.00000
     27      -8.6449      2.00000
     28      -8.5582      2.00000
     29      -8.5373      2.00000
     30      -8.5143      2.00000
     31      -8.4810      2.00000
     32      -8.4333      2.00000
     33      -8.3857      2.00000
     34      -8.3415      2.00000
     35      -8.2961      2.00000
     36      -8.2031      2.00000
     37      -5.0635      2.00000
     38      -4.9063      2.00000
     39      -4.5180      2.00000
     40      -4.2179      2.00000
     41      -4.0442      2.00000
     42      -3.9449      2.00000
     43      -3.2136      2.00000
     44      -3.1552      2.00000
     45      -2.7643      2.00000
     46      -2.7150      2.00000
     47      -2.6203      2.00000
     48      -2.5920      2.00000
     49      -2.5294      2.00000
     50      -2.3885      2.00000
     51      -2.2650      2.00000
     52      -2.0318      2.00001
     53      -1.9307      2.00024
     54      -1.5448      2.05527
     55       0.7948     -0.00000
     56       1.8108     -0.00000
     57       2.1459     -0.00000
     58       2.3205     -0.00000
     59       2.3645     -0.00000
     60       2.5755     -0.00000
     61       2.8919     -0.00000
     62       3.3701     -0.00000
     63       3.8927     -0.00000
     64       3.9954     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3758      2.00000
      2     -13.3094      2.00000
      3     -13.2168      2.00000
      4     -13.1393      2.00000
      5     -12.7787      2.00000
      6     -12.2438      2.00000
      7      -9.1839      2.00000
      8      -9.1824      2.00000
      9      -9.1088      2.00000
     10      -9.0996      2.00000
     11      -9.0889      2.00000
     12      -9.0515      2.00000
     13      -9.0430      2.00000
     14      -9.0221      2.00000
     15      -9.0148      2.00000
     16      -8.9856      2.00000
     17      -8.9778      2.00000
     18      -8.9584      2.00000
     19      -8.8697      2.00000
     20      -8.8588      2.00000
     21      -8.8248      2.00000
     22      -8.8146      2.00000
     23      -8.7605      2.00000
     24      -8.7430      2.00000
     25      -8.7006      2.00000
     26      -8.6615      2.00000
     27      -8.5506      2.00000
     28      -8.5364      2.00000
     29      -8.4855      2.00000
     30      -8.4735      2.00000
     31      -8.4025      2.00000
     32      -8.3729      2.00000
     33      -8.3342      2.00000
     34      -8.2985      2.00000
     35      -8.2150      2.00000
     36      -8.1040      2.00000
     37      -5.2150      2.00000
     38      -5.1397      2.00000
     39      -5.0054      2.00000
     40      -4.8687      2.00000
     41      -4.6674      2.00000
     42      -4.5497      2.00000
     43      -3.4531      2.00000
     44      -3.3359      2.00000
     45      -2.9195      2.00000
     46      -2.8592      2.00000
     47      -2.7172      2.00000
     48      -2.6868      2.00000
     49      -2.6051      2.00000
     50      -2.5681      2.00000
     51      -2.4738      2.00000
     52      -2.3579      2.00000
     53      -2.1730      2.00000
     54      -1.6183      2.06402
     55       0.9600     -0.00000
     56       2.1049     -0.00000
     57       2.1823     -0.00000
     58       2.2638     -0.00000
     59       2.5771     -0.00000
     60       2.6231     -0.00000
     61       2.9817     -0.00000
     62       3.4061     -0.00000
     63       3.7421     -0.00000
     64       4.0173     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3339      2.00000
      2     -13.2744      2.00000
      3     -13.1899      2.00000
      4     -13.1105      2.00000
      5     -12.7505      2.00000
      6     -12.2139      2.00000
      7      -9.1410      2.00000
      8      -9.1331      2.00000
      9      -9.1217      2.00000
     10      -9.1200      2.00000
     11      -9.0920      2.00000
     12      -9.0447      2.00000
     13      -9.0319      2.00000
     14      -8.9905      2.00000
     15      -8.9900      2.00000
     16      -8.9690      2.00000
     17      -8.9670      2.00000
     18      -8.9540      2.00000
     19      -8.8445      2.00000
     20      -8.8029      2.00000
     21      -8.7944      2.00000
     22      -8.7881      2.00000
     23      -8.7546      2.00000
     24      -8.7421      2.00000
     25      -8.6800      2.00000
     26      -8.6331      2.00000
     27      -8.5494      2.00000
     28      -8.5143      2.00000
     29      -8.4293      2.00000
     30      -8.4068      2.00000
     31      -8.3813      2.00000
     32      -8.3104      2.00000
     33      -8.2985      2.00000
     34      -8.2121      2.00000
     35      -8.1938      2.00000
     36      -8.0800      2.00000
     37      -5.3738      2.00000
     38      -5.3702      2.00000
     39      -5.2825      2.00000
     40      -5.2406      2.00000
     41      -5.1507      2.00000
     42      -4.8822      2.00000
     43      -3.2474      2.00000
     44      -3.0462      2.00000
     45      -3.0111      2.00000
     46      -2.9702      2.00000
     47      -2.7542      2.00000
     48      -2.7395      2.00000
     49      -2.6585      2.00000
     50      -2.6339      2.00000
     51      -2.5327      2.00000
     52      -2.3916      2.00000
     53      -2.3542      2.00000
     54      -1.6563      2.04766
     55       0.9749     -0.00000
     56       1.9215     -0.00000
     57       2.1011     -0.00000
     58       2.2054     -0.00000
     59       2.4340     -0.00000
     60       2.4743     -0.00000
     61       3.1607     -0.00000
     62       3.2717     -0.00000
     63       3.6804     -0.00000
     64       3.9597     -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
-19.793   0.000  -0.000   0.019  -0.000 -19.775   0.000  -0.000
  0.000 -19.846   0.011   0.000  -0.016   0.000 -19.826   0.010
 -0.000   0.011 -19.870   0.000   0.004  -0.000   0.010 -19.849
  0.019   0.000   0.000 -19.852   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.792  -0.000  -0.016   0.004
-19.775   0.000  -0.000   0.018  -0.000 -19.738   0.000  -0.000
  0.000 -19.826   0.010   0.000  -0.016   0.000 -19.788   0.010
 -0.000   0.010 -19.849   0.000   0.004  -0.000   0.010 -19.810
  0.018   0.000   0.000 -19.832   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.773  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.027  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.670   0.000  -0.000   1.014   0.000  -1.523  -0.000   0.000  -0.971  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.911   0.096   0.000   0.326  -0.000  -0.794  -0.080  -0.000  -0.306  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.096   2.667   0.000   0.324   0.000  -0.080  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.014   0.000   0.000   3.865   0.000  -0.973  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.326   0.324   0.000   4.714  -0.000  -0.306  -0.304  -0.000  -2.529  -0.144   0.098  -0.493  -0.209  -0.000   0.019
 -1.523  -0.000   0.000  -0.973  -0.000   1.378   0.000  -0.000   0.930   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.794  -0.080  -0.000  -0.306   0.000   0.679   0.065   0.000   0.288   0.446  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.080  -0.598  -0.000  -0.304  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.971  -0.000  -0.000  -1.732  -0.000   0.930   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.306  -0.305  -0.000  -2.529   0.000   0.288   0.285   0.000   2.346   0.136  -0.091   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.144   0.000   0.446  -0.670   0.000   0.136   2.641  -0.667  -0.081   0.222   0.000   0.035
  0.000   0.102  -0.107   0.000   0.098  -0.000  -0.135   0.168  -0.000  -0.091  -0.667   0.211   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.493   0.000   0.145   0.125   0.000   0.526  -0.081   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.019  -0.000  -0.016  -0.028  -0.000  -0.089   0.035  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.071  -0.081   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0189: real time      0.0189
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0949: real time      0.0949
    STRESS:  cpu time      0.2316: real time      0.2319
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    5982.46217  5890.54659-10586.32910    -0.07321   -46.77106     0.01779
  Hartree  8734.99756  8676.41137 -6861.10517    -0.03315   -26.52190     0.00951
  E(xc)    -506.43996  -506.61487  -508.04747    -0.00019    -0.10914     0.00003
  Local  -15882.14972-15733.20199 16272.42116     0.10315    70.47313    -0.02676
  n-local   -78.02113   -78.83987   -81.64450    -0.00085     0.13980     0.00017
  augment    90.18103    89.82530    87.88308    -0.00039    -0.19679     0.00170
  Kinetic  1380.82874  1383.17676  1398.50315     0.00280     3.23488    -0.00046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.48871    -2.04412    -1.66625    -0.00184     0.24892     0.00197
  in kB      -4.83359    -6.63693    -5.41005    -0.00597     0.80819     0.00639
  external pressure =       -5.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.769E-02 -.410E+02 0.114E+04   -.752E-02 0.363E+02 -.114E+04   -.122E-02 0.381E+01 -.458E+01   0.266E-06 0.512E-03 0.457E-02
   -.168E-01 -.570E+01 0.178E+03   0.166E-01 0.532E+01 -.177E+03   -.295E-03 0.464E+00 -.928E+00   0.398E-06 0.193E-02 0.955E-02
   -.518E-02 0.651E+02 -.866E+03   0.512E-02 -.642E+02 0.867E+03   -.570E-03 -.911E+00 -.143E+01   0.103E-04 -.777E-02 -.115E-02
   -.500E-02 0.110E+02 0.838E+03   0.485E-02 -.904E+01 -.840E+03   -.572E-03 -.144E+01 0.142E+01   -.143E-05 0.848E-03 0.910E-02
   -.123E-01 -.639E+01 -.125E+03   0.123E-01 0.649E+01 0.124E+03   -.477E-03 -.153E+00 0.734E+00   0.156E-04 -.247E-02 -.416E-02
   -.838E-02 -.792E+02 -.108E+04   0.838E-02 0.766E+02 0.108E+04   -.299E-03 0.256E+01 0.278E+00   0.373E-04 0.259E-03 -.211E-01
   0.597E-02 0.326E+02 0.604E+03   -.626E-02 -.352E+02 -.608E+03   0.137E-03 0.288E+01 0.377E+01   -.206E-07 -.489E-04 0.327E-02
   0.126E-01 -.169E+00 0.101E+03   -.135E-01 -.215E+00 -.102E+03   0.349E-03 0.422E+00 0.915E+00   -.451E-05 0.470E-03 0.453E-03
   0.795E-02 -.524E+02 -.456E+03   -.850E-02 0.543E+02 0.456E+03   0.346E-03 -.184E+01 -.107E+00   -.759E-05 -.130E-03 -.478E-02
   -.698E-02 -.532E+01 0.404E+03   0.720E-02 0.541E+01 -.403E+03   0.928E-04 0.436E-01 -.139E+01   -.355E-06 0.768E-03 0.264E-02
   0.126E-01 0.775E+01 -.703E+02   -.134E-01 -.773E+01 0.708E+02   0.219E-03 -.482E-01 -.477E+00   -.527E-05 0.973E-03 0.224E-02
   0.497E-02 0.655E+02 -.664E+03   -.531E-02 -.680E+02 0.669E+03   0.823E-04 0.240E+01 -.542E+01   -.165E-05 -.212E-02 -.550E-02
 -----------------------------------------------------------------------------------------------
   -.276E-02 -.819E+01 0.724E+01   -.289E-13 0.284E-13 0.227E-12   -.221E-02 0.819E+01 -.723E+01   0.430E-04 -.678E-02 -.484E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000636     -0.880079      0.918542
      2.22722      5.08789      4.16978        -0.000067      0.080734     -0.037859
      0.12402      5.26154      7.86048        -0.000213      0.003289      0.005629
      2.22726      1.70963      1.66682        -0.000314      0.478249     -0.259536
      0.12395      1.74817      5.31526         0.000007     -0.054849      0.050504
      2.22721      1.42567      8.46646         0.000145      0.004911     -0.029538
      0.12405      2.55350      0.45258         0.000262      0.294590     -0.202864
      2.22732      2.53929      4.14467        -0.000097      0.038665     -0.049749
      0.12403      2.63092      7.77890         0.000199     -0.027542     -0.045138
      2.22726      5.97495      1.66682         0.000723      0.137332     -0.377597
      0.12412      6.00029      5.33149        -0.000160     -0.025681      0.044410
      2.22733      5.92767      9.12885         0.000152     -0.049620     -0.016804
 -----------------------------------------------------------------------------------
    total drift:                               -0.004925     -0.005455      0.010131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.29322505 eV

  energy  without entropy=      -35.31432489  energy(sigma->0) =      -35.30025833
 
 d Force = 0.1831329E-02[ 0.146E-02, 0.220E-02]  d Energy = 0.1788230E-02 0.431E-04
 d Force =-0.8394359E+01[-0.837E+01,-0.841E+01]  d Ewald  =-0.8394370E+01 0.103E-04


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


    POTLOK:  cpu time      0.0087: real time      0.0087


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


 stress matrix after NEB project (eV)
     -1.48871     -0.00184      0.00197
     -0.00184     -2.04412      0.24892
      0.00197      0.24892     -1.66625
  FORCES: max atom, RMS     0.089170    0.047074
  FORCE total and by dimension    0.163070    0.080734
  Stress total and by dimension    3.048774    2.044123
 Conjugate gradient step on ions:
 trial-energy change:   -0.001788  1 .order   -0.001831   -0.002200   -0.001463
  (g-gl).g = 0.229E-02      g.g   = 0.213E-02  gl.gl    = 0.150E-02
 g(Force)  = 0.213E-02   g(Stress)= 0.000E+00 ortho     =-0.175E-03
 gamma     =   1.52461
 trial     =   1.17851
 opt step  =   3.51697  (harmonic =   3.51697) maximal distance =0.01380104
 next E    =   -35.294719   (d E  =  -0.00328)


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


    WAVPRE:  cpu time      0.0024: real time      0.0124
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0434: real time      0.0434
     LOOP+:  cpu time      3.2497: real time      3.3173


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5082: real time      0.5082
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5363: real time      0.5368

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8190328E-02  (-0.1039899E+01)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7667159 magnetization 

 Broyden mixing:
  rms(total) = 0.71543E-01    rms(broyden)= 0.71540E-01
  rms(prec ) = 0.72348E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1303.22802896
  -Hartree energ DENC   =    -10567.07155334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64380472
  PAW double counting   =     10818.67377546   -10591.45557787
  entropy T*S    EENTRO =         0.02088865
  eigenvalues    EBANDS =      -800.93400848
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.28502881 eV

  energy without entropy =      -35.30591745  energy(sigma->0) =      -35.29199169


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0200
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5750: real time      0.5753
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6047: real time      0.6166

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.9845609E-02  (-0.1100051E-01)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7630773 magnetization 

 Broyden mixing:
  rms(total) = 0.26528E-01    rms(broyden)= 0.26526E-01
  rms(prec ) = 0.27347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  0.7534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1303.22802896
  -Hartree energ DENC   =    -10566.97806907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64348768
  PAW double counting   =     10820.04379672   -10592.83953820
  entropy T*S    EENTRO =         0.02086248
  eigenvalues    EBANDS =      -801.02305607
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29487441 eV

  energy without entropy =      -35.31573689  energy(sigma->0) =      -35.30182857


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0086: real time      0.0197
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5765: real time      0.5780
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6062: real time      0.6189

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.2872783E-03  (-0.1456503E-03)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7637697 magnetization 

 Broyden mixing:
  rms(total) = 0.20529E-01    rms(broyden)= 0.20529E-01
  rms(prec ) = 0.20939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2494
  1.2494  1.2494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1303.22802896
  -Hartree energ DENC   =    -10566.89003213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64386561
  PAW double counting   =     10819.52180596   -10592.30801448
  entropy T*S    EENTRO =         0.02083298
  eigenvalues    EBANDS =      -801.12068714
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29458714 eV

  energy without entropy =      -35.31542012  energy(sigma->0) =      -35.30153146


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0085: real time      0.0191
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5728: real time      0.5731
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6023: real time      0.6132

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1791416E-03  (-0.6656836E-04)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7637821 magnetization 

 Broyden mixing:
  rms(total) = 0.90543E-02    rms(broyden)= 0.90543E-02
  rms(prec ) = 0.91145E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3445
  1.6361  1.5261  0.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1303.22802896
  -Hartree energ DENC   =    -10566.78874238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64474691
  PAW double counting   =     10818.55315560   -10591.33413970
  entropy T*S    EENTRO =         0.02078916
  eigenvalues    EBANDS =      -801.22785964
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29440799 eV

  energy without entropy =      -35.31519716  energy(sigma->0) =      -35.30133772


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0192
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5632: real time      0.5648
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5924: real time      0.6051

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1465958E-04  (-0.1628196E-04)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7638090 magnetization 

 Broyden mixing:
  rms(total) = 0.21795E-02    rms(broyden)= 0.21795E-02
  rms(prec ) = 0.22522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3160
  2.3722  1.0490  1.0490  0.7936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1303.22802896
  -Hartree energ DENC   =    -10566.71538969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64454210
  PAW double counting   =     10818.39127751   -10591.16941768
  entropy T*S    EENTRO =         0.02076970
  eigenvalues    EBANDS =      -801.30384664
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29442265 eV

  energy without entropy =      -35.31519235  energy(sigma->0) =      -35.30134589


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0081: real time      0.0185
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.4278: real time      0.4278
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.4384: real time      0.4488

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.3024899E-05  (-0.7319215E-06)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7638090 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1303.22802896
  -Hartree energ DENC   =    -10566.67210071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.64440887
  PAW double counting   =     10818.20804510   -10590.98412271
  entropy T*S    EENTRO =         0.02076039
  eigenvalues    EBANDS =      -801.34905867
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29442568 eV

  energy without entropy =      -35.31518607  energy(sigma->0) =      -35.30134581


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4257       2 -42.1437       3 -41.8843       4 -41.7052       5 -42.1067
       6 -42.3637       7 -91.1350       8 -91.9065       9 -92.1092      10 -92.1125
      11 -91.9210      12 -91.5162
 
 
 
 E-fermi :  -1.3291     XC(G=0):  -6.2765     alpha+bet : -4.2771

 Fermi energy:        -1.3290909916

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6071      2.00000
      2     -13.4589      2.00000
      3     -13.3155      2.00000
      4     -13.1643      2.00000
      5     -12.8259      2.00000
      6     -12.3202      2.00000
      7      -9.3108      2.00000
      8      -9.2770      2.00000
      9      -9.1885      2.00000
     10      -9.1554      2.00000
     11      -9.1239      2.00000
     12      -9.1115      2.00000
     13      -9.0790      2.00000
     14      -9.0657      2.00000
     15      -9.0316      2.00000
     16      -9.0251      2.00000
     17      -9.0215      2.00000
     18      -9.0043      2.00000
     19      -8.9514      2.00000
     20      -8.9089      2.00000
     21      -8.8817      2.00000
     22      -8.7841      2.00000
     23      -8.7721      2.00000
     24      -8.7704      2.00000
     25      -8.7304      2.00000
     26      -8.7036      2.00000
     27      -8.6825      2.00000
     28      -8.5571      2.00000
     29      -8.5442      2.00000
     30      -8.4837      2.00000
     31      -8.4252      2.00000
     32      -8.3905      2.00000
     33      -8.3261      2.00000
     34      -8.3101      2.00000
     35      -8.1898      2.00000
     36      -8.1486      2.00000
     37      -5.5463      2.00000
     38      -5.1041      2.00000
     39      -5.0096      2.00000
     40      -4.2722      2.00000
     41      -4.0943      2.00000
     42      -3.5366      2.00000
     43      -3.1544      2.00000
     44      -3.0321      2.00000
     45      -2.7707      2.00000
     46      -2.4367      2.00000
     47      -2.3316      2.00000
     48      -2.1241      2.00000
     49      -2.0250      2.00001
     50      -1.9265      2.00020
     51      -1.7374      2.01395
     52      -1.5669      2.07051
     53      -1.5348      2.05572
     54      -1.3340      1.04152
     55      -0.3154     -0.00000
     56       0.4910     -0.00000
     57       1.4698     -0.00000
     58       1.6997     -0.00000
     59       2.2622     -0.00000
     60       2.3935     -0.00000
     61       2.9193     -0.00000
     62       3.2294     -0.00000
     63       3.7359     -0.00000
     64       4.2006      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5535      2.00000
      2     -13.4203      2.00000
      3     -13.2831      2.00000
      4     -13.1479      2.00000
      5     -12.8057      2.00000
      6     -12.2943      2.00000
      7      -9.2847      2.00000
      8      -9.2490      2.00000
      9      -9.1511      2.00000
     10      -9.1200      2.00000
     11      -9.1011      2.00000
     12      -9.0859      2.00000
     13      -9.0712      2.00000
     14      -9.0476      2.00000
     15      -9.0318      2.00000
     16      -9.0276      2.00000
     17      -9.0133      2.00000
     18      -9.0077      2.00000
     19      -8.9508      2.00000
     20      -8.8722      2.00000
     21      -8.8621      2.00000
     22      -8.7916      2.00000
     23      -8.7768      2.00000
     24      -8.7627      2.00000
     25      -8.7160      2.00000
     26      -8.7097      2.00000
     27      -8.6692      2.00000
     28      -8.5458      2.00000
     29      -8.5331      2.00000
     30      -8.5082      2.00000
     31      -8.3798      2.00000
     32      -8.3606      2.00000
     33      -8.3270      2.00000
     34      -8.2696      2.00000
     35      -8.1626      2.00000
     36      -8.1063      2.00000
     37      -5.4321      2.00000
     38      -5.0268      2.00000
     39      -4.9495      2.00000
     40      -4.3279      2.00000
     41      -4.0694      2.00000
     42      -3.6533      2.00000
     43      -3.5974      2.00000
     44      -3.3083      2.00000
     45      -3.1440      2.00000
     46      -3.0809      2.00000
     47      -2.6358      2.00000
     48      -2.4673      2.00000
     49      -2.3184      2.00000
     50      -2.0543      2.00000
     51      -1.9580      2.00008
     52      -1.8645      2.00101
     53      -1.8001      2.00431
     54      -1.4868      1.97416
     55       0.2398     -0.00000
     56       0.9684     -0.00000
     57       1.8595     -0.00000
     58       2.2543     -0.00000
     59       2.8033     -0.00000
     60       2.9528     -0.00000
     61       3.0778     -0.00000
     62       3.4738     -0.00000
     63       3.7969     -0.00000
     64       4.1713      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4403      2.00000
      2     -13.3427      2.00000
      3     -13.2156      2.00000
      4     -13.1224      2.00000
      5     -12.7653      2.00000
      6     -12.2419      2.00000
      7      -9.2087      2.00000
      8      -9.1739      2.00000
      9      -9.1027      2.00000
     10      -9.0964      2.00000
     11      -9.0736      2.00000
     12      -9.0466      2.00000
     13      -9.0430      2.00000
     14      -9.0357      2.00000
     15      -9.0118      2.00000
     16      -9.0041      2.00000
     17      -8.9870      2.00000
     18      -8.9416      2.00000
     19      -8.9229      2.00000
     20      -8.8541      2.00000
     21      -8.8287      2.00000
     22      -8.7911      2.00000
     23      -8.7781      2.00000
     24      -8.7305      2.00000
     25      -8.7095      2.00000
     26      -8.6731      2.00000
     27      -8.5954      2.00000
     28      -8.5578      2.00000
     29      -8.5064      2.00000
     30      -8.4532      2.00000
     31      -8.3733      2.00000
     32      -8.3300      2.00000
     33      -8.2513      2.00000
     34      -8.1715      2.00000
     35      -8.1316      2.00000
     36      -8.0641      2.00000
     37      -5.2494      2.00000
     38      -5.1084      2.00000
     39      -4.9251      2.00000
     40      -4.7250      2.00000
     41      -4.4170      2.00000
     42      -4.1284      2.00000
     43      -3.9580      2.00000
     44      -3.8050      2.00000
     45      -3.6390      2.00000
     46      -3.3277      2.00000
     47      -3.1907      2.00000
     48      -2.8007      2.00000
     49      -2.7004      2.00000
     50      -2.4778      2.00000
     51      -2.3188      2.00000
     52      -2.1656      2.00000
     53      -2.0845      2.00000
     54      -1.5723      2.07089
     55       0.7358     -0.00000
     56       1.7383     -0.00000
     57       2.1181     -0.00000
     58       2.6196     -0.00000
     59       2.7385     -0.00000
     60       3.0063     -0.00000
     61       3.1462     -0.00000
     62       3.6684     -0.00000
     63       3.9749     -0.00000
     64       4.2587      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3793      2.00000
      2     -13.3042      2.00000
      3     -13.1771      2.00000
      4     -13.1176      2.00000
      5     -12.7450      2.00000
      6     -12.2156      2.00000
      7      -9.1563      2.00000
      8      -9.1267      2.00000
      9      -9.1158      2.00000
     10      -9.0998      2.00000
     11      -9.0646      2.00000
     12      -9.0502      2.00000
     13      -9.0395      2.00000
     14      -9.0185      2.00000
     15      -8.9887      2.00000
     16      -8.9759      2.00000
     17      -8.9448      2.00000
     18      -8.9263      2.00000
     19      -8.8841      2.00000
     20      -8.8644      2.00000
     21      -8.8084      2.00000
     22      -8.7605      2.00000
     23      -8.7518      2.00000
     24      -8.7511      2.00000
     25      -8.6620      2.00000
     26      -8.6220      2.00000
     27      -8.5733      2.00000
     28      -8.5658      2.00000
     29      -8.4305      2.00000
     30      -8.3914      2.00000
     31      -8.3882      2.00000
     32      -8.2710      2.00000
     33      -8.2209      2.00000
     34      -8.2072      2.00000
     35      -8.1233      2.00000
     36      -8.0722      2.00000
     37      -5.2786      2.00000
     38      -5.2728      2.00000
     39      -5.1044      2.00000
     40      -4.9618      2.00000
     41      -4.5953      2.00000
     42      -4.4563      2.00000
     43      -4.0222      2.00000
     44      -3.8187      2.00000
     45      -3.5932      2.00000
     46      -3.5255      2.00000
     47      -3.0681      2.00000
     48      -2.9399      2.00000
     49      -2.8523      2.00000
     50      -2.7329      2.00000
     51      -2.4495      2.00000
     52      -2.4332      2.00000
     53      -2.2169      2.00000
     54      -1.6132      2.06200
     55       0.8687     -0.00000
     56       2.1138     -0.00000
     57       2.3235     -0.00000
     58       2.3586     -0.00000
     59       2.7022     -0.00000
     60       2.8227     -0.00000
     61       3.0678     -0.00000
     62       3.6435     -0.00000
     63       4.1186     -0.00000
     64       4.3612      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5688      2.00000
      2     -13.4360      2.00000
      3     -13.3108      2.00000
      4     -13.1960      2.00000
      5     -12.8389      2.00000
      6     -12.3215      2.00000
      7      -9.3011      2.00000
      8      -9.2764      2.00000
      9      -9.1906      2.00000
     10      -9.1583      2.00000
     11      -9.1016      2.00000
     12      -9.0970      2.00000
     13      -9.0819      2.00000
     14      -9.0661      2.00000
     15      -9.0316      2.00000
     16      -9.0259      2.00000
     17      -9.0242      2.00000
     18      -9.0025      2.00000
     19      -8.9613      2.00000
     20      -8.9407      2.00000
     21      -8.8823      2.00000
     22      -8.7768      2.00000
     23      -8.7666      2.00000
     24      -8.7533      2.00000
     25      -8.7367      2.00000
     26      -8.7265      2.00000
     27      -8.6934      2.00000
     28      -8.5597      2.00000
     29      -8.5474      2.00000
     30      -8.4926      2.00000
     31      -8.4672      2.00000
     32      -8.4229      2.00000
     33      -8.3868      2.00000
     34      -8.3121      2.00000
     35      -8.2988      2.00000
     36      -8.2048      2.00000
     37      -5.2195      2.00000
     38      -4.9804      2.00000
     39      -4.8467      2.00000
     40      -4.4194      2.00000
     41      -3.7572      2.00000
     42      -3.3925      2.00000
     43      -3.1499      2.00000
     44      -3.0210      2.00000
     45      -2.6803      2.00000
     46      -2.6745      2.00000
     47      -2.3673      2.00000
     48      -2.2778      2.00000
     49      -2.1669      2.00000
     50      -2.0180      2.00001
     51      -1.8637      2.00103
     52      -1.6928      2.02747
     53      -1.5338      2.05477
     54      -1.4310      1.75053
     55       0.2389     -0.00000
     56       0.8332     -0.00000
     57       1.4858     -0.00000
     58       1.7350     -0.00000
     59       2.1981     -0.00000
     60       2.3246     -0.00000
     61       2.8905     -0.00000
     62       3.0470     -0.00000
     63       3.9702     -0.00000
     64       4.0893     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5206      2.00000
      2     -13.3993      2.00000
      3     -13.2805      2.00000
      4     -13.1745      2.00000
      5     -12.8146      2.00000
      6     -12.2934      2.00000
      7      -9.2770      2.00000
      8      -9.2487      2.00000
      9      -9.1530      2.00000
     10      -9.1170      2.00000
     11      -9.0971      2.00000
     12      -9.0745      2.00000
     13      -9.0691      2.00000
     14      -9.0415      2.00000
     15      -9.0321      2.00000
     16      -9.0260      2.00000
     17      -9.0177      2.00000
     18      -9.0016      2.00000
     19      -8.9583      2.00000
     20      -8.9021      2.00000
     21      -8.8702      2.00000
     22      -8.7876      2.00000
     23      -8.7741      2.00000
     24      -8.7509      2.00000
     25      -8.7383      2.00000
     26      -8.7189      2.00000
     27      -8.6514      2.00000
     28      -8.5482      2.00000
     29      -8.5381      2.00000
     30      -8.5166      2.00000
     31      -8.4128      2.00000
     32      -8.3717      2.00000
     33      -8.3553      2.00000
     34      -8.3273      2.00000
     35      -8.2634      2.00000
     36      -8.1533      2.00000
     37      -5.1667      2.00000
     38      -4.9610      2.00000
     39      -4.8208      2.00000
     40      -4.4768      2.00000
     41      -3.9784      2.00000
     42      -3.4659      2.00000
     43      -3.3943      2.00000
     44      -3.3052      2.00000
     45      -3.1442      2.00000
     46      -2.9579      2.00000
     47      -2.8291      2.00000
     48      -2.5609      2.00000
     49      -2.3234      2.00000
     50      -2.0810      2.00000
     51      -2.0459      2.00000
     52      -1.9414      2.00013
     53      -1.8473      2.00153
     54      -1.5249      2.04559
     55       0.5398     -0.00000
     56       1.2663     -0.00000
     57       1.8944     -0.00000
     58       2.2790     -0.00000
     59       2.6059     -0.00000
     60       2.7961     -0.00000
     61       3.0423     -0.00000
     62       3.5014     -0.00000
     63       4.0185     -0.00000
     64       4.1693      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5206      2.00000
      2     -13.3993      2.00000
      3     -13.2805      2.00000
      4     -13.1745      2.00000
      5     -12.8146      2.00000
      6     -12.2934      2.00000
      7      -9.2770      2.00000
      8      -9.2487      2.00000
      9      -9.1530      2.00000
     10      -9.1170      2.00000
     11      -9.0971      2.00000
     12      -9.0745      2.00000
     13      -9.0691      2.00000
     14      -9.0415      2.00000
     15      -9.0321      2.00000
     16      -9.0260      2.00000
     17      -9.0177      2.00000
     18      -9.0016      2.00000
     19      -8.9583      2.00000
     20      -8.9021      2.00000
     21      -8.8702      2.00000
     22      -8.7876      2.00000
     23      -8.7741      2.00000
     24      -8.7509      2.00000
     25      -8.7383      2.00000
     26      -8.7189      2.00000
     27      -8.6514      2.00000
     28      -8.5482      2.00000
     29      -8.5381      2.00000
     30      -8.5166      2.00000
     31      -8.4128      2.00000
     32      -8.3717      2.00000
     33      -8.3554      2.00000
     34      -8.3272      2.00000
     35      -8.2634      2.00000
     36      -8.1533      2.00000
     37      -5.1667      2.00000
     38      -4.9610      2.00000
     39      -4.8208      2.00000
     40      -4.4769      2.00000
     41      -3.9783      2.00000
     42      -3.4658      2.00000
     43      -3.3943      2.00000
     44      -3.3052      2.00000
     45      -3.1442      2.00000
     46      -2.9579      2.00000
     47      -2.8292      2.00000
     48      -2.5609      2.00000
     49      -2.3234      2.00000
     50      -2.0810      2.00000
     51      -2.0459      2.00000
     52      -1.9415      2.00013
     53      -1.8473      2.00153
     54      -1.5249      2.04560
     55       0.5398     -0.00000
     56       1.2663     -0.00000
     57       1.8944     -0.00000
     58       2.2790     -0.00000
     59       2.6059     -0.00000
     60       2.7961     -0.00000
     61       3.0423     -0.00000
     62       3.5014     -0.00000
     63       4.0185     -0.00000
     64       4.1692      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4210      2.00000
      2     -13.3250      2.00000
      3     -13.2187      2.00000
      4     -13.1358      2.00000
      5     -12.7659      2.00000
      6     -12.2372      2.00000
      7      -9.2022      2.00000
      8      -9.1746      2.00000
      9      -9.1085      2.00000
     10      -9.0977      2.00000
     11      -9.0787      2.00000
     12      -9.0543      2.00000
     13      -9.0412      2.00000
     14      -9.0311      2.00000
     15      -9.0089      2.00000
     16      -9.0036      2.00000
     17      -8.9912      2.00000
     18      -8.9402      2.00000
     19      -8.9175      2.00000
     20      -8.8539      2.00000
     21      -8.8310      2.00000
     22      -8.7970      2.00000
     23      -8.7709      2.00000
     24      -8.7529      2.00000
     25      -8.7036      2.00000
     26      -8.6759      2.00000
     27      -8.5797      2.00000
     28      -8.5557      2.00000
     29      -8.5084      2.00000
     30      -8.4463      2.00000
     31      -8.3786      2.00000
     32      -8.3345      2.00000
     33      -8.2930      2.00000
     34      -8.2306      2.00000
     35      -8.1948      2.00000
     36      -8.0853      2.00000
     37      -5.2261      2.00000
     38      -5.1586      2.00000
     39      -4.9179      2.00000
     40      -4.8718      2.00000
     41      -4.6173      2.00000
     42      -4.2198      2.00000
     43      -3.7231      2.00000
     44      -3.5829      2.00000
     45      -3.4085      2.00000
     46      -3.0713      2.00000
     47      -2.9750      2.00000
     48      -2.8874      2.00000
     49      -2.5855      2.00000
     50      -2.3906      2.00000
     51      -2.3140      2.00000
     52      -2.2552      2.00000
     53      -2.1341      2.00000
     54      -1.5841      2.07019
     55       0.8147     -0.00000
     56       1.7855     -0.00000
     57       1.9833     -0.00000
     58       2.5914     -0.00000
     59       2.7523     -0.00000
     60       2.9192     -0.00000
     61       3.1273     -0.00000
     62       3.8637     -0.00000
     63       3.9428     -0.00000
     64       4.0484     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4210      2.00000
      2     -13.3250      2.00000
      3     -13.2187      2.00000
      4     -13.1358      2.00000
      5     -12.7659      2.00000
      6     -12.2372      2.00000
      7      -9.2022      2.00000
      8      -9.1746      2.00000
      9      -9.1085      2.00000
     10      -9.0977      2.00000
     11      -9.0787      2.00000
     12      -9.0543      2.00000
     13      -9.0412      2.00000
     14      -9.0311      2.00000
     15      -9.0089      2.00000
     16      -9.0036      2.00000
     17      -8.9912      2.00000
     18      -8.9403      2.00000
     19      -8.9175      2.00000
     20      -8.8539      2.00000
     21      -8.8310      2.00000
     22      -8.7969      2.00000
     23      -8.7709      2.00000
     24      -8.7529      2.00000
     25      -8.7036      2.00000
     26      -8.6759      2.00000
     27      -8.5797      2.00000
     28      -8.5557      2.00000
     29      -8.5084      2.00000
     30      -8.4463      2.00000
     31      -8.3786      2.00000
     32      -8.3345      2.00000
     33      -8.2930      2.00000
     34      -8.2306      2.00000
     35      -8.1948      2.00000
     36      -8.0853      2.00000
     37      -5.2260      2.00000
     38      -5.1586      2.00000
     39      -4.9180      2.00000
     40      -4.8718      2.00000
     41      -4.6173      2.00000
     42      -4.2199      2.00000
     43      -3.7231      2.00000
     44      -3.5830      2.00000
     45      -3.4085      2.00000
     46      -3.0713      2.00000
     47      -2.9750      2.00000
     48      -2.8873      2.00000
     49      -2.5855      2.00000
     50      -2.3906      2.00000
     51      -2.3140      2.00000
     52      -2.2552      2.00000
     53      -2.1341      2.00000
     54      -1.5841      2.07019
     55       0.8147     -0.00000
     56       1.7855     -0.00000
     57       1.9834     -0.00000
     58       2.5914     -0.00000
     59       2.7523     -0.00000
     60       2.9191     -0.00000
     61       3.1274     -0.00000
     62       3.8637     -0.00000
     63       3.9427     -0.00000
     64       4.0484     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3696      2.00000
      2     -13.2871      2.00000
      3     -13.1862      2.00000
      4     -13.1201      2.00000
      5     -12.7414      2.00000
      6     -12.2091      2.00000
      7      -9.1548      2.00000
      8      -9.1272      2.00000
      9      -9.1249      2.00000
     10      -9.1060      2.00000
     11      -9.0741      2.00000
     12      -9.0481      2.00000
     13      -9.0393      2.00000
     14      -8.9994      2.00000
     15      -8.9920      2.00000
     16      -8.9788      2.00000
     17      -8.9650      2.00000
     18      -8.9462      2.00000
     19      -8.8640      2.00000
     20      -8.8463      2.00000
     21      -8.8089      2.00000
     22      -8.7641      2.00000
     23      -8.7562      2.00000
     24      -8.7497      2.00000
     25      -8.6752      2.00000
     26      -8.6328      2.00000
     27      -8.5632      2.00000
     28      -8.5498      2.00000
     29      -8.4304      2.00000
     30      -8.3940      2.00000
     31      -8.3872      2.00000
     32      -8.2759      2.00000
     33      -8.2640      2.00000
     34      -8.2157      2.00000
     35      -8.1580      2.00000
     36      -8.0739      2.00000
     37      -5.3920      2.00000
     38      -5.3549      2.00000
     39      -5.1801      2.00000
     40      -5.0913      2.00000
     41      -4.9145      2.00000
     42      -4.6831      2.00000
     43      -3.5054      2.00000
     44      -3.4936      2.00000
     45      -3.3701      2.00000
     46      -3.3655      2.00000
     47      -2.8930      2.00000
     48      -2.7250      2.00000
     49      -2.6487      2.00000
     50      -2.6174      2.00000
     51      -2.5597      2.00000
     52      -2.4851      2.00000
     53      -2.2633      2.00000
     54      -1.6112      2.06277
     55       0.8802     -0.00000
     56       1.8366     -0.00000
     57       2.1213     -0.00000
     58       2.2968     -0.00000
     59       2.6370     -0.00000
     60       2.8506     -0.00000
     61       3.2706     -0.00000
     62       3.7598     -0.00000
     63       3.9366     -0.00000
     64       4.0020     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.5224      2.00000
      2     -13.4068      2.00000
      3     -13.3116      2.00000
      4     -13.2358      2.00000
      5     -12.8526      2.00000
      6     -12.3228      2.00000
      7      -9.2910      2.00000
      8      -9.2758      2.00000
      9      -9.1922      2.00000
     10      -9.1562      2.00000
     11      -9.0900      2.00000
     12      -9.0857      2.00000
     13      -9.0778      2.00000
     14      -9.0438      2.00000
     15      -9.0304      2.00000
     16      -9.0300      2.00000
     17      -9.0229      2.00000
     18      -9.0004      2.00000
     19      -8.9760      2.00000
     20      -8.9732      2.00000
     21      -8.8566      2.00000
     22      -8.8220      2.00000
     23      -8.7696      2.00000
     24      -8.7640      2.00000
     25      -8.7366      2.00000
     26      -8.7315      2.00000
     27      -8.7087      2.00000
     28      -8.5530      2.00000
     29      -8.5506      2.00000
     30      -8.5456      2.00000
     31      -8.5011      2.00000
     32      -8.4832      2.00000
     33      -8.4139      2.00000
     34      -8.3363      2.00000
     35      -8.3141      2.00000
     36      -8.2559      2.00000
     37      -5.0840      2.00000
     38      -4.9110      2.00000
     39      -4.3948      2.00000
     40      -4.0735      2.00000
     41      -3.8409      2.00000
     42      -3.7809      2.00000
     43      -2.7686      2.00000
     44      -2.7515      2.00000
     45      -2.7211      2.00000
     46      -2.6554      2.00000
     47      -2.5879      2.00000
     48      -2.3883      2.00000
     49      -2.3379      2.00000
     50      -2.2708      2.00000
     51      -1.8825      2.00065
     52      -1.8488      2.00148
     53      -1.5478      2.06461
     54      -1.5221      2.04219
     55       0.5954     -0.00000
     56       1.3256     -0.00000
     57       1.7675     -0.00000
     58       1.8058     -0.00000
     59       1.9921     -0.00000
     60       2.2058     -0.00000
     61       2.8446     -0.00000
     62       3.0115     -0.00000
     63       3.7731     -0.00000
     64       3.8243     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4822      2.00000
      2     -13.3715      2.00000
      3     -13.2834      2.00000
      4     -13.2076      2.00000
      5     -12.8239      2.00000
      6     -12.2925      2.00000
      7      -9.2696      2.00000
      8      -9.2486      2.00000
      9      -9.1547      2.00000
     10      -9.1090      2.00000
     11      -9.0855      2.00000
     12      -9.0779      2.00000
     13      -9.0693      2.00000
     14      -9.0359      2.00000
     15      -9.0306      2.00000
     16      -9.0245      2.00000
     17      -9.0053      2.00000
     18      -8.9862      2.00000
     19      -8.9676      2.00000
     20      -8.9380      2.00000
     21      -8.8504      2.00000
     22      -8.8401      2.00000
     23      -8.7785      2.00000
     24      -8.7480      2.00000
     25      -8.7358      2.00000
     26      -8.7097      2.00000
     27      -8.6541      2.00000
     28      -8.5588      2.00000
     29      -8.5441      2.00000
     30      -8.5177      2.00000
     31      -8.4850      2.00000
     32      -8.4300      2.00000
     33      -8.3822      2.00000
     34      -8.3362      2.00000
     35      -8.2964      2.00000
     36      -8.1987      2.00000
     37      -5.0721      2.00000
     38      -4.9167      2.00000
     39      -4.5280      2.00000
     40      -4.2180      2.00000
     41      -4.0474      2.00000
     42      -3.9466      2.00000
     43      -3.2204      2.00000
     44      -3.1558      2.00000
     45      -2.7700      2.00000
     46      -2.7227      2.00000
     47      -2.6247      2.00000
     48      -2.6028      2.00000
     49      -2.5297      2.00000
     50      -2.3935      2.00000
     51      -2.2689      2.00000
     52      -2.0210      2.00001
     53      -1.9327      2.00017
     54      -1.5314      2.05254
     55       0.8011     -0.00000
     56       1.7929     -0.00000
     57       2.1440     -0.00000
     58       2.3051     -0.00000
     59       2.3589     -0.00000
     60       2.5786     -0.00000
     61       2.8800     -0.00000
     62       3.3806     -0.00000
     63       3.8933     -0.00000
     64       3.9904     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4007      2.00000
      2     -13.3004      2.00000
      3     -13.2277      2.00000
      4     -13.1511      2.00000
      5     -12.7664      2.00000
      6     -12.2324      2.00000
      7      -9.1961      2.00000
      8      -9.1758      2.00000
      9      -9.1147      2.00000
     10      -9.1013      2.00000
     11      -9.0811      2.00000
     12      -9.0611      2.00000
     13      -9.0390      2.00000
     14      -9.0311      2.00000
     15      -9.0075      2.00000
     16      -8.9940      2.00000
     17      -8.9857      2.00000
     18      -8.9675      2.00000
     19      -8.8785      2.00000
     20      -8.8663      2.00000
     21      -8.8294      2.00000
     22      -8.8220      2.00000
     23      -8.7685      2.00000
     24      -8.7503      2.00000
     25      -8.7080      2.00000
     26      -8.6680      2.00000
     27      -8.5566      2.00000
     28      -8.5441      2.00000
     29      -8.4887      2.00000
     30      -8.4790      2.00000
     31      -8.3983      2.00000
     32      -8.3726      2.00000
     33      -8.3279      2.00000
     34      -8.2960      2.00000
     35      -8.2210      2.00000
     36      -8.0984      2.00000
     37      -5.2213      2.00000
     38      -5.1465      2.00000
     39      -5.0151      2.00000
     40      -4.8715      2.00000
     41      -4.6708      2.00000
     42      -4.5468      2.00000
     43      -3.4564      2.00000
     44      -3.3424      2.00000
     45      -2.9270      2.00000
     46      -2.8664      2.00000
     47      -2.7355      2.00000
     48      -2.6968      2.00000
     49      -2.6131      2.00000
     50      -2.5761      2.00000
     51      -2.4651      2.00000
     52      -2.3491      2.00000
     53      -2.1770      2.00000
     54      -1.6055      2.06483
     55       0.9668     -0.00000
     56       2.0907     -0.00000
     57       2.1784     -0.00000
     58       2.2671     -0.00000
     59       2.5769     -0.00000
     60       2.6255     -0.00000
     61       2.9667     -0.00000
     62       3.4100     -0.00000
     63       3.7392     -0.00000
     64       4.0199     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3594      2.00000
      2     -13.2647      2.00000
      3     -13.2005      2.00000
      4     -13.1230      2.00000
      5     -12.7377      2.00000
      6     -12.2025      2.00000
      7      -9.1541      2.00000
      8      -9.1370      2.00000
      9      -9.1250      2.00000
     10      -9.1120      2.00000
     11      -9.0839      2.00000
     12      -9.0541      2.00000
     13      -9.0305      2.00000
     14      -8.9994      2.00000
     15      -8.9840      2.00000
     16      -8.9785      2.00000
     17      -8.9735      2.00000
     18      -8.9633      2.00000
     19      -8.8501      2.00000
     20      -8.8119      2.00000
     21      -8.8049      2.00000
     22      -8.7923      2.00000
     23      -8.7557      2.00000
     24      -8.7511      2.00000
     25      -8.6873      2.00000
     26      -8.6407      2.00000
     27      -8.5555      2.00000
     28      -8.5218      2.00000
     29      -8.4365      2.00000
     30      -8.4004      2.00000
     31      -8.3763      2.00000
     32      -8.3180      2.00000
     33      -8.2926      2.00000
     34      -8.2117      2.00000
     35      -8.2004      2.00000
     36      -8.0734      2.00000
     37      -5.3826      2.00000
     38      -5.3762      2.00000
     39      -5.2853      2.00000
     40      -5.2519      2.00000
     41      -5.1486      2.00000
     42      -4.8782      2.00000
     43      -3.2510      2.00000
     44      -3.0499      2.00000
     45      -3.0288      2.00000
     46      -2.9661      2.00000
     47      -2.7660      2.00000
     48      -2.7642      2.00000
     49      -2.6731      2.00000
     50      -2.6364      2.00000
     51      -2.5231      2.00000
     52      -2.3835      2.00000
     53      -2.3601      2.00000
     54      -1.6447      2.04814
     55       0.9816     -0.00000
     56       1.9110     -0.00000
     57       2.0920     -0.00000
     58       2.2131     -0.00000
     59       2.4365     -0.00000
     60       2.4726     -0.00000
     61       3.1554     -0.00000
     62       3.2770     -0.00000
     63       3.6748     -0.00000
     64       3.9443     -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
-19.789   0.000  -0.000   0.019  -0.000 -19.770   0.000  -0.000
  0.000 -19.841   0.011   0.000  -0.016   0.000 -19.821   0.010
 -0.000   0.011 -19.865   0.000   0.004  -0.000   0.010 -19.844
  0.019   0.000   0.000 -19.847   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.787  -0.000  -0.016   0.004
-19.770   0.000  -0.000   0.018  -0.000 -19.733   0.000  -0.000
  0.000 -19.821   0.010   0.000  -0.016   0.000 -19.783   0.010
 -0.000   0.010 -19.844   0.000   0.004  -0.000   0.010 -19.805
  0.018   0.000   0.000 -19.827   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.769  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.010   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.033  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.024  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.671   0.000  -0.000   1.014   0.000  -1.524  -0.000   0.000  -0.971  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.911   0.096   0.000   0.326  -0.000  -0.794  -0.080  -0.000  -0.307  -0.437   0.102  -0.087  -0.079  -0.000  -0.053
 -0.000   0.096   2.667   0.000   0.324   0.000  -0.080  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.024  -0.000  -0.006
  1.014   0.000   0.000   3.866   0.000  -0.973  -0.000  -0.000  -1.732  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.326   0.324   0.000   4.713  -0.000  -0.306  -0.304  -0.000  -2.528  -0.144   0.098  -0.493  -0.209  -0.000   0.018
 -1.524  -0.000   0.000  -0.973  -0.000   1.378   0.000  -0.000   0.931   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.794  -0.080  -0.000  -0.306   0.000   0.680   0.065   0.000   0.289   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.080  -0.598  -0.000  -0.304  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.971  -0.000  -0.000  -1.732  -0.000   0.931   0.000   0.000   1.601   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.307  -0.305  -0.000  -2.528   0.000   0.289   0.285   0.000   2.345   0.136  -0.092   0.526   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.144   0.000   0.447  -0.670   0.000   0.136   2.640  -0.667  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.107   0.000   0.098  -0.000  -0.135   0.168  -0.000  -0.092  -0.667   0.211   0.007  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.493   0.000   0.145   0.125   0.000   0.526  -0.081   0.007   0.196   0.048   0.000  -0.040
 -0.000  -0.079   0.024  -0.000  -0.209   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.080   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.071  -0.081   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0189: real time      0.0191
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0948: real time      0.0959
    STRESS:  cpu time      0.2320: real time      0.2320
    FORCOR:  cpu time      0.0073: real time      0.0073
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    6000.79991  5908.77976-10606.36036    -0.03540   -45.18523    -0.00422
  Hartree  8752.43123  8694.02424 -6879.97412    -0.01631   -26.08698    -0.00183
  E(xc)    -506.43805  -506.61234  -508.05005    -0.00010    -0.10642    -0.00001
  Local  -15917.89920-15769.03618 16311.30871     0.05022    68.52477     0.00581
  n-local   -78.03124   -78.87980   -81.63120    -0.00037     0.18779    -0.00004
  augment    90.17996    89.84057    87.86570    -0.00064    -0.21630     0.00131
  Kinetic  1380.78844  1383.06717  1398.65162     0.00146     3.27441     0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.51636    -2.16400    -1.53711    -0.00113     0.39203     0.00117
  in kB      -4.92336    -7.02613    -4.99074    -0.00368     1.27287     0.00380
  external pressure =       -5.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.780E-02 -.410E+02 0.114E+04   -.762E-02 0.363E+02 -.114E+04   -.123E-02 0.383E+01 -.458E+01   0.101E-05 -.109E-03 0.531E-02
   -.155E-01 -.571E+01 0.176E+03   0.153E-01 0.533E+01 -.175E+03   -.301E-03 0.482E+00 -.887E+00   0.224E-04 -.123E-01 -.952E-04
   -.516E-02 0.635E+02 -.870E+03   0.507E-02 -.625E+02 0.872E+03   -.737E-03 -.932E+00 -.147E+01   -.908E-05 0.620E-02 -.908E-02
   -.605E-02 0.115E+02 0.841E+03   0.587E-02 -.955E+01 -.843E+03   -.549E-03 -.146E+01 0.141E+01   -.490E-05 0.546E-02 0.119E-01
   -.742E-02 -.668E+01 -.122E+03   0.750E-02 0.678E+01 0.121E+03   -.777E-03 -.143E+00 0.694E+00   0.307E-05 0.105E-02 0.226E-01
   0.605E-02 -.762E+02 -.108E+04   -.594E-02 0.736E+02 0.108E+04   -.118E-02 0.249E+01 0.216E+00   0.108E-04 0.980E-02 -.303E-02
   0.608E-02 0.325E+02 0.605E+03   -.634E-02 -.351E+02 -.609E+03   0.955E-04 0.289E+01 0.375E+01   0.260E-06 0.312E-03 0.464E-02
   0.649E-02 -.129E+01 0.101E+03   -.693E-02 0.934E+00 -.102E+03   0.188E-03 0.363E+00 0.963E+00   -.202E-04 0.828E-02 -.923E-02
   -.285E-02 -.512E+02 -.455E+03   0.297E-02 0.530E+02 0.455E+03   0.242E-03 -.184E+01 -.668E-01   -.379E-04 -.351E-02 -.151E-01
   -.722E-02 -.481E+01 0.404E+03   0.745E-02 0.488E+01 -.403E+03   0.772E-04 0.745E-01 -.138E+01   -.384E-07 -.408E-05 0.190E-02
   0.126E-01 0.860E+01 -.734E+02   -.132E-01 -.863E+01 0.740E+02   0.187E-03 -.167E-01 -.566E+00   -.260E-04 0.219E-02 0.103E-01
   0.391E-02 0.626E+02 -.665E+03   -.406E-02 -.650E+02 0.670E+03   -.726E-04 0.240E+01 -.548E+01   -.714E-05 -.105E-01 -.247E-02
 -----------------------------------------------------------------------------------------------
   -.129E-02 -.814E+01 0.739E+01   -.289E-13 -.284E-13 -.114E-12   -.406E-02 0.813E+01 -.740E+01   -.678E-04 0.691E-02 0.176E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000597     -0.883087      0.918768
      2.22722      5.09503      4.17594        -0.000058      0.088085     -0.058699
      0.12403      5.24827      7.86921        -0.000387      0.029388      0.003284
      2.22726      1.70963      1.66682        -0.000274      0.470827     -0.295649
      0.12398      1.74603      5.30000        -0.000247     -0.037450      0.034276
      2.22726      1.42110      8.44768        -0.000602     -0.089666      0.011793
      0.12405      2.55350      0.45258         0.000287      0.296261     -0.211641
      2.22730      2.54846      4.13149         0.000179      0.015962      0.008664
      0.12399      2.62561      7.76343         0.000782     -0.045051     -0.034092
      2.22726      5.97495      1.66682         0.000756      0.142676     -0.364757
      0.12409      6.00337      5.34033        -0.000063     -0.039092      0.032674
      2.22732      5.91586      9.13358         0.000223      0.051147     -0.044621
 -----------------------------------------------------------------------------------
    total drift:                               -0.005413     -0.004476      0.010943


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.29442568 eV

  energy  without entropy=      -35.31518607  energy(sigma->0) =      -35.30134581
 
 d Force = 0.1352778E-02[-0.197E-03, 0.290E-02]  d Energy = 0.1200625E-02 0.152E-03
 d Force =-0.1653939E+02[-0.165E+02,-0.166E+02]  d Ewald  =-0.1653945E+02 0.673E-04


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -1.51636     -0.00113      0.00117
     -0.00113     -2.16400      0.39203
      0.00117      0.39203     -1.53711
  FORCES: max atom, RMS     0.105852    0.052884
  FORCE total and by dimension    0.183197    0.089666
  Stress total and by dimension    3.106817    2.163995


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


    WAVPRE:  cpu time      0.0019: real time      0.0132
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0434: real time      0.0434
     LOOP+:  cpu time      3.7945: real time      3.8777


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


    POTLOK:  cpu time      0.0072: real time      0.0076
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5081: real time      0.5084
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0189: real time      0.0189
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5370: real time      0.5377

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8112005E-03  (-0.3160978E+00)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7638226 magnetization 

 Broyden mixing:
  rms(total) = 0.36980E-01    rms(broyden)= 0.36978E-01
  rms(prec ) = 0.37501E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1312.38832314
  -Hartree energ DENC   =    -10575.76111751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65671101
  PAW double counting   =     10818.20452677   -10590.98011422
  entropy T*S    EENTRO =         0.02059669
  eigenvalues    EBANDS =      -801.43215043
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29361145 eV

  energy without entropy =      -35.31420814  energy(sigma->0) =      -35.30047702


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0078: real time      0.0170
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5548: real time      0.5564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0180: real time      0.0180
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5833: real time      0.5941

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2813444E-02  (-0.3202258E-02)
 number of electron     107.9999922 magnetization 
 augmentation part       29.7634010 magnetization 

 Broyden mixing:
  rms(total) = 0.14413E-01    rms(broyden)= 0.14411E-01
  rms(prec ) = 0.14889E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1312.38832314
  -Hartree energ DENC   =    -10575.81108434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65611963
  PAW double counting   =     10820.39395989   -10593.17905776
  entropy T*S    EENTRO =         0.02050649
  eigenvalues    EBANDS =      -801.37480503
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29642490 eV

  energy without entropy =      -35.31693139  energy(sigma->0) =      -35.30326039


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0080: real time      0.0172
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5734: real time      0.5747
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6025: real time      0.6130

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.8021134E-04  (-0.4930354E-04)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7635775 magnetization 

 Broyden mixing:
  rms(total) = 0.11031E-01    rms(broyden)= 0.11031E-01
  rms(prec ) = 0.11283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1451
  1.1451  1.1451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1312.38832314
  -Hartree energ DENC   =    -10575.82438101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65585130
  PAW double counting   =     10820.54785520   -10593.33368636
  entropy T*S    EENTRO =         0.02047758
  eigenvalues    EBANDS =      -801.36039763
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29634469 eV

  energy without entropy =      -35.31682227  energy(sigma->0) =      -35.30317055


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0075: real time      0.0175
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5897: real time      0.5899
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0184: real time      0.0184
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6184: real time      0.6286

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.5367119E-04  (-0.1571504E-04)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7636048 magnetization 

 Broyden mixing:
  rms(total) = 0.56566E-02    rms(broyden)= 0.56565E-02
  rms(prec ) = 0.57212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3585
  2.0428  1.2067  0.8258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1312.38832314
  -Hartree energ DENC   =    -10575.84181871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65586229
  PAW double counting   =     10820.79225242   -10593.58048848
  entropy T*S    EENTRO =         0.02045299
  eigenvalues    EBANDS =      -801.34048776
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29629102 eV

  energy without entropy =      -35.31674401  energy(sigma->0) =      -35.30310868


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0098: real time      0.0196
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5841: real time      0.5859
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5964: real time      0.6079

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1634417E-05  (-0.6365537E-05)
 number of electron     107.9999921 magnetization 
 augmentation part       29.7636048 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1312.38832314
  -Hartree energ DENC   =    -10575.83603727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.65581574
  PAW double counting   =     10821.03237029   -10593.82180514
  entropy T*S    EENTRO =         0.02042221
  eigenvalues    EBANDS =      -801.34499473
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29629265 eV

  energy without entropy =      -35.31671486  energy(sigma->0) =      -35.30310005


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4268       2 -42.1426       3 -41.8932       4 -41.6990       5 -42.0978
       6 -42.3669       7 -91.1295       8 -91.8902       9 -92.1055      10 -92.1165
      11 -91.9242      12 -91.5305
 
 
 
 E-fermi :  -1.3222     XC(G=0):  -6.2785     alpha+bet : -4.2771

 Fermi energy:        -1.3221554860

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6038      2.00000
      2     -13.4586      2.00000
      3     -13.3095      2.00000
      4     -13.1616      2.00000
      5     -12.8487      2.00000
      6     -12.3154      2.00000
      7      -9.3131      2.00000
      8      -9.2784      2.00000
      9      -9.1908      2.00000
     10      -9.1588      2.00000
     11      -9.1211      2.00000
     12      -9.1041      2.00000
     13      -9.0801      2.00000
     14      -9.0642      2.00000
     15      -9.0355      2.00000
     16      -9.0267      2.00000
     17      -9.0225      2.00000
     18      -9.0054      2.00000
     19      -8.9476      2.00000
     20      -8.9082      2.00000
     21      -8.8777      2.00000
     22      -8.7823      2.00000
     23      -8.7697      2.00000
     24      -8.7654      2.00000
     25      -8.7394      2.00000
     26      -8.7044      2.00000
     27      -8.6764      2.00000
     28      -8.5655      2.00000
     29      -8.5384      2.00000
     30      -8.4922      2.00000
     31      -8.4265      2.00000
     32      -8.3857      2.00000
     33      -8.3299      2.00000
     34      -8.3043      2.00000
     35      -8.1861      2.00000
     36      -8.1451      2.00000
     37      -5.5442      2.00000
     38      -5.1029      2.00000
     39      -5.0116      2.00000
     40      -4.2843      2.00000
     41      -4.0862      2.00000
     42      -3.5419      2.00000
     43      -3.1537      2.00000
     44      -3.0288      2.00000
     45      -2.7725      2.00000
     46      -2.4317      2.00000
     47      -2.3350      2.00000
     48      -2.1318      2.00000
     49      -2.0241      2.00001
     50      -1.9285      2.00016
     51      -1.7356      2.01278
     52      -1.5745      2.07051
     53      -1.5274      2.05526
     54      -1.3292      1.05952
     55      -0.3165     -0.00000
     56       0.4918     -0.00000
     57       1.4779     -0.00000
     58       1.7042     -0.00000
     59       2.2590     -0.00000
     60       2.4009     -0.00000
     61       2.9176     -0.00000
     62       3.2332     -0.00000
     63       3.7500     -0.00000
     64       4.1937      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5503      2.00000
      2     -13.4201      2.00000
      3     -13.2764      2.00000
      4     -13.1456      2.00000
      5     -12.8289      2.00000
      6     -12.2894      2.00000
      7      -9.2871      2.00000
      8      -9.2504      2.00000
      9      -9.1531      2.00000
     10      -9.1228      2.00000
     11      -9.1014      2.00000
     12      -9.0810      2.00000
     13      -9.0709      2.00000
     14      -9.0449      2.00000
     15      -9.0325      2.00000
     16      -9.0290      2.00000
     17      -9.0145      2.00000
     18      -9.0105      2.00000
     19      -8.9472      2.00000
     20      -8.8720      2.00000
     21      -8.8575      2.00000
     22      -8.7892      2.00000
     23      -8.7716      2.00000
     24      -8.7639      2.00000
     25      -8.7227      2.00000
     26      -8.7053      2.00000
     27      -8.6675      2.00000
     28      -8.5537      2.00000
     29      -8.5295      2.00000
     30      -8.5157      2.00000
     31      -8.3773      2.00000
     32      -8.3576      2.00000
     33      -8.3218      2.00000
     34      -8.2737      2.00000
     35      -8.1592      2.00000
     36      -8.1026      2.00000
     37      -5.4295      2.00000
     38      -5.0264      2.00000
     39      -4.9507      2.00000
     40      -4.3366      2.00000
     41      -4.0656      2.00000
     42      -3.6486      2.00000
     43      -3.6032      2.00000
     44      -3.3087      2.00000
     45      -3.1438      2.00000
     46      -3.0770      2.00000
     47      -2.6338      2.00000
     48      -2.4724      2.00000
     49      -2.3202      2.00000
     50      -2.0574      2.00000
     51      -1.9653      2.00005
     52      -1.8619      2.00091
     53      -1.7959      2.00408
     54      -1.4796      1.97340
     55       0.2376     -0.00000
     56       0.9704     -0.00000
     57       1.8633     -0.00000
     58       2.2601     -0.00000
     59       2.8099     -0.00000
     60       2.9540     -0.00000
     61       3.0788     -0.00000
     62       3.4716     -0.00000
     63       3.8033     -0.00000
     64       4.1703      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4374      2.00000
      2     -13.3429      2.00000
      3     -13.2060      2.00000
      4     -13.1221      2.00000
      5     -12.7893      2.00000
      6     -12.2371      2.00000
      7      -9.2116      2.00000
      8      -9.1751      2.00000
      9      -9.1042      2.00000
     10      -9.0974      2.00000
     11      -9.0746      2.00000
     12      -9.0491      2.00000
     13      -9.0438      2.00000
     14      -9.0384      2.00000
     15      -9.0132      2.00000
     16      -9.0050      2.00000
     17      -8.9830      2.00000
     18      -8.9403      2.00000
     19      -8.9194      2.00000
     20      -8.8514      2.00000
     21      -8.8258      2.00000
     22      -8.7890      2.00000
     23      -8.7744      2.00000
     24      -8.7262      2.00000
     25      -8.7061      2.00000
     26      -8.6791      2.00000
     27      -8.5959      2.00000
     28      -8.5657      2.00000
     29      -8.5150      2.00000
     30      -8.4496      2.00000
     31      -8.3677      2.00000
     32      -8.3244      2.00000
     33      -8.2504      2.00000
     34      -8.1761      2.00000
     35      -8.1282      2.00000
     36      -8.0594      2.00000
     37      -5.2449      2.00000
     38      -5.1102      2.00000
     39      -4.9236      2.00000
     40      -4.7270      2.00000
     41      -4.4152      2.00000
     42      -4.1271      2.00000
     43      -3.9648      2.00000
     44      -3.8042      2.00000
     45      -3.6354      2.00000
     46      -3.3249      2.00000
     47      -3.1925      2.00000
     48      -2.8042      2.00000
     49      -2.7011      2.00000
     50      -2.4794      2.00000
     51      -2.3141      2.00000
     52      -2.1670      2.00000
     53      -2.0886      2.00000
     54      -1.5658      2.07090
     55       0.7332     -0.00000
     56       1.7412     -0.00000
     57       2.1186     -0.00000
     58       2.6167     -0.00000
     59       2.7468     -0.00000
     60       3.0049     -0.00000
     61       3.1577     -0.00000
     62       3.6657     -0.00000
     63       3.9736     -0.00000
     64       4.2699      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3769      2.00000
      2     -13.3046      2.00000
      3     -13.1614      2.00000
      4     -13.1227      2.00000
      5     -12.7695      2.00000
      6     -12.2107      2.00000
      7      -9.1589      2.00000
      8      -9.1277      2.00000
      9      -9.1174      2.00000
     10      -9.1007      2.00000
     11      -9.0652      2.00000
     12      -9.0511      2.00000
     13      -9.0428      2.00000
     14      -9.0200      2.00000
     15      -8.9938      2.00000
     16      -8.9768      2.00000
     17      -8.9417      2.00000
     18      -8.9221      2.00000
     19      -8.8836      2.00000
     20      -8.8602      2.00000
     21      -8.8059      2.00000
     22      -8.7580      2.00000
     23      -8.7488      2.00000
     24      -8.7470      2.00000
     25      -8.6625      2.00000
     26      -8.6191      2.00000
     27      -8.5813      2.00000
     28      -8.5717      2.00000
     29      -8.4373      2.00000
     30      -8.3858      2.00000
     31      -8.3833      2.00000
     32      -8.2659      2.00000
     33      -8.2203      2.00000
     34      -8.2103      2.00000
     35      -8.1208      2.00000
     36      -8.0673      2.00000
     37      -5.2774      2.00000
     38      -5.2692      2.00000
     39      -5.1021      2.00000
     40      -4.9635      2.00000
     41      -4.5973      2.00000
     42      -4.4535      2.00000
     43      -4.0272      2.00000
     44      -3.8116      2.00000
     45      -3.5951      2.00000
     46      -3.5263      2.00000
     47      -3.0809      2.00000
     48      -2.9367      2.00000
     49      -2.8475      2.00000
     50      -2.7252      2.00000
     51      -2.4477      2.00000
     52      -2.4354      2.00000
     53      -2.2251      2.00000
     54      -1.6080      2.06132
     55       0.8668     -0.00000
     56       2.1180     -0.00000
     57       2.3154     -0.00000
     58       2.3609     -0.00000
     59       2.7024     -0.00000
     60       2.8348     -0.00000
     61       3.0719     -0.00000
     62       3.6407     -0.00000
     63       4.1223     -0.00000
     64       4.3761      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5649      2.00000
      2     -13.4372      2.00000
      3     -13.3015      2.00000
      4     -13.1953      2.00000
      5     -12.8623      2.00000
      6     -12.3165      2.00000
      7      -9.3030      2.00000
      8      -9.2778      2.00000
      9      -9.1927      2.00000
     10      -9.1609      2.00000
     11      -9.1019      2.00000
     12      -9.0896      2.00000
     13      -9.0831      2.00000
     14      -9.0642      2.00000
     15      -9.0350      2.00000
     16      -9.0267      2.00000
     17      -9.0249      2.00000
     18      -9.0036      2.00000
     19      -8.9579      2.00000
     20      -8.9377      2.00000
     21      -8.8803      2.00000
     22      -8.7770      2.00000
     23      -8.7668      2.00000
     24      -8.7476      2.00000
     25      -8.7434      2.00000
     26      -8.7246      2.00000
     27      -8.6871      2.00000
     28      -8.5680      2.00000
     29      -8.5416      2.00000
     30      -8.5012      2.00000
     31      -8.4705      2.00000
     32      -8.4253      2.00000
     33      -8.3817      2.00000
     34      -8.3063      2.00000
     35      -8.2953      2.00000
     36      -8.2012      2.00000
     37      -5.2191      2.00000
     38      -4.9854      2.00000
     39      -4.8435      2.00000
     40      -4.4261      2.00000
     41      -3.7609      2.00000
     42      -3.3909      2.00000
     43      -3.1464      2.00000
     44      -3.0200      2.00000
     45      -2.6823      2.00000
     46      -2.6747      2.00000
     47      -2.3615      2.00000
     48      -2.2784      2.00000
     49      -2.1661      2.00000
     50      -2.0224      2.00001
     51      -1.8657      2.00083
     52      -1.7015      2.02201
     53      -1.5262      2.05416
     54      -1.4254      1.75770
     55       0.2365     -0.00000
     56       0.8343     -0.00000
     57       1.4916     -0.00000
     58       1.7394     -0.00000
     59       2.1948     -0.00000
     60       2.3270     -0.00000
     61       2.8892     -0.00000
     62       3.0494     -0.00000
     63       3.9841     -0.00000
     64       4.0866     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5168      2.00000
      2     -13.4007      2.00000
      3     -13.2705      2.00000
      4     -13.1742      2.00000
      5     -12.8383      2.00000
      6     -12.2884      2.00000
      7      -9.2789      2.00000
      8      -9.2501      2.00000
      9      -9.1549      2.00000
     10      -9.1200      2.00000
     11      -9.0970      2.00000
     12      -9.0752      2.00000
     13      -9.0665      2.00000
     14      -9.0387      2.00000
     15      -9.0329      2.00000
     16      -9.0271      2.00000
     17      -9.0192      2.00000
     18      -9.0021      2.00000
     19      -8.9548      2.00000
     20      -8.8992      2.00000
     21      -8.8680      2.00000
     22      -8.7877      2.00000
     23      -8.7729      2.00000
     24      -8.7463      2.00000
     25      -8.7365      2.00000
     26      -8.7214      2.00000
     27      -8.6493      2.00000
     28      -8.5563      2.00000
     29      -8.5372      2.00000
     30      -8.5214      2.00000
     31      -8.4144      2.00000
     32      -8.3700      2.00000
     33      -8.3525      2.00000
     34      -8.3242      2.00000
     35      -8.2599      2.00000
     36      -8.1494      2.00000
     37      -5.1650      2.00000
     38      -4.9667      2.00000
     39      -4.8172      2.00000
     40      -4.4816      2.00000
     41      -3.9803      2.00000
     42      -3.4691      2.00000
     43      -3.3918      2.00000
     44      -3.3021      2.00000
     45      -3.1429      2.00000
     46      -2.9559      2.00000
     47      -2.8258      2.00000
     48      -2.5648      2.00000
     49      -2.3237      2.00000
     50      -2.0857      2.00000
     51      -2.0493      2.00000
     52      -1.9451      2.00010
     53      -1.8431      2.00143
     54      -1.5169      2.04433
     55       0.5371     -0.00000
     56       1.2694     -0.00000
     57       1.8982     -0.00000
     58       2.2832     -0.00000
     59       2.6100     -0.00000
     60       2.7947     -0.00000
     61       3.0432     -0.00000
     62       3.5016     -0.00000
     63       4.0265     -0.00000
     64       4.1629      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5168      2.00000
      2     -13.4007      2.00000
      3     -13.2705      2.00000
      4     -13.1742      2.00000
      5     -12.8383      2.00000
      6     -12.2884      2.00000
      7      -9.2789      2.00000
      8      -9.2501      2.00000
      9      -9.1549      2.00000
     10      -9.1200      2.00000
     11      -9.0970      2.00000
     12      -9.0752      2.00000
     13      -9.0665      2.00000
     14      -9.0387      2.00000
     15      -9.0329      2.00000
     16      -9.0271      2.00000
     17      -9.0192      2.00000
     18      -9.0021      2.00000
     19      -8.9548      2.00000
     20      -8.8992      2.00000
     21      -8.8680      2.00000
     22      -8.7877      2.00000
     23      -8.7729      2.00000
     24      -8.7463      2.00000
     25      -8.7365      2.00000
     26      -8.7214      2.00000
     27      -8.6493      2.00000
     28      -8.5563      2.00000
     29      -8.5372      2.00000
     30      -8.5214      2.00000
     31      -8.4144      2.00000
     32      -8.3700      2.00000
     33      -8.3525      2.00000
     34      -8.3242      2.00000
     35      -8.2599      2.00000
     36      -8.1494      2.00000
     37      -5.1650      2.00000
     38      -4.9667      2.00000
     39      -4.8172      2.00000
     40      -4.4816      2.00000
     41      -3.9803      2.00000
     42      -3.4691      2.00000
     43      -3.3918      2.00000
     44      -3.3021      2.00000
     45      -3.1429      2.00000
     46      -2.9559      2.00000
     47      -2.8258      2.00000
     48      -2.5649      2.00000
     49      -2.3237      2.00000
     50      -2.0857      2.00000
     51      -2.0493      2.00000
     52      -1.9452      2.00010
     53      -1.8431      2.00143
     54      -1.5169      2.04434
     55       0.5371     -0.00000
     56       1.2694     -0.00000
     57       1.8982     -0.00000
     58       2.2832     -0.00000
     59       2.6100     -0.00000
     60       2.7947     -0.00000
     61       3.0432     -0.00000
     62       3.5016     -0.00000
     63       4.0265     -0.00000
     64       4.1628      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4177      2.00000
      2     -13.3268      2.00000
      3     -13.2057      2.00000
      4     -13.1376      2.00000
      5     -12.7901      2.00000
      6     -12.2323      2.00000
      7      -9.2046      2.00000
      8      -9.1758      2.00000
      9      -9.1101      2.00000
     10      -9.0987      2.00000
     11      -9.0797      2.00000
     12      -9.0568      2.00000
     13      -9.0421      2.00000
     14      -9.0347      2.00000
     15      -9.0096      2.00000
     16      -9.0039      2.00000
     17      -8.9884      2.00000
     18      -8.9364      2.00000
     19      -8.9158      2.00000
     20      -8.8508      2.00000
     21      -8.8286      2.00000
     22      -8.7943      2.00000
     23      -8.7675      2.00000
     24      -8.7497      2.00000
     25      -8.6999      2.00000
     26      -8.6803      2.00000
     27      -8.5805      2.00000
     28      -8.5634      2.00000
     29      -8.5168      2.00000
     30      -8.4431      2.00000
     31      -8.3730      2.00000
     32      -8.3296      2.00000
     33      -8.2934      2.00000
     34      -8.2310      2.00000
     35      -8.1941      2.00000
     36      -8.0803      2.00000
     37      -5.2197      2.00000
     38      -5.1635      2.00000
     39      -4.9154      2.00000
     40      -4.8720      2.00000
     41      -4.6174      2.00000
     42      -4.2166      2.00000
     43      -3.7254      2.00000
     44      -3.5877      2.00000
     45      -3.4057      2.00000
     46      -3.0730      2.00000
     47      -2.9744      2.00000
     48      -2.8880      2.00000
     49      -2.5879      2.00000
     50      -2.3930      2.00000
     51      -2.3108      2.00000
     52      -2.2530      2.00000
     53      -2.1415      2.00000
     54      -1.5777      2.07012
     55       0.8125     -0.00000
     56       1.7894     -0.00000
     57       1.9849     -0.00000
     58       2.5928     -0.00000
     59       2.7560     -0.00000
     60       2.9260     -0.00000
     61       3.1306     -0.00000
     62       3.8644     -0.00000
     63       3.9449     -0.00000
     64       4.0476     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4177      2.00000
      2     -13.3268      2.00000
      3     -13.2057      2.00000
      4     -13.1376      2.00000
      5     -12.7901      2.00000
      6     -12.2323      2.00000
      7      -9.2046      2.00000
      8      -9.1758      2.00000
      9      -9.1101      2.00000
     10      -9.0987      2.00000
     11      -9.0797      2.00000
     12      -9.0568      2.00000
     13      -9.0421      2.00000
     14      -9.0347      2.00000
     15      -9.0096      2.00000
     16      -9.0039      2.00000
     17      -8.9884      2.00000
     18      -8.9364      2.00000
     19      -8.9158      2.00000
     20      -8.8509      2.00000
     21      -8.8286      2.00000
     22      -8.7942      2.00000
     23      -8.7675      2.00000
     24      -8.7496      2.00000
     25      -8.6999      2.00000
     26      -8.6803      2.00000
     27      -8.5805      2.00000
     28      -8.5634      2.00000
     29      -8.5168      2.00000
     30      -8.4431      2.00000
     31      -8.3730      2.00000
     32      -8.3296      2.00000
     33      -8.2934      2.00000
     34      -8.2310      2.00000
     35      -8.1941      2.00000
     36      -8.0803      2.00000
     37      -5.2196      2.00000
     38      -5.1634      2.00000
     39      -4.9154      2.00000
     40      -4.8720      2.00000
     41      -4.6174      2.00000
     42      -4.2166      2.00000
     43      -3.7255      2.00000
     44      -3.5877      2.00000
     45      -3.4057      2.00000
     46      -3.0730      2.00000
     47      -2.9744      2.00000
     48      -2.8880      2.00000
     49      -2.5879      2.00000
     50      -2.3930      2.00000
     51      -2.3108      2.00000
     52      -2.2530      2.00000
     53      -2.1415      2.00000
     54      -1.5777      2.07012
     55       0.8125     -0.00000
     56       1.7895     -0.00000
     57       1.9849     -0.00000
     58       2.5928     -0.00000
     59       2.7560     -0.00000
     60       2.9259     -0.00000
     61       3.1306     -0.00000
     62       3.8644     -0.00000
     63       3.9449     -0.00000
     64       4.0476     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3667      2.00000
      2     -13.2892      2.00000
      3     -13.1688      2.00000
      4     -13.1257      2.00000
      5     -12.7659      2.00000
      6     -12.2042      2.00000
      7      -9.1574      2.00000
      8      -9.1288      2.00000
      9      -9.1261      2.00000
     10      -9.1069      2.00000
     11      -9.0746      2.00000
     12      -9.0508      2.00000
     13      -9.0411      2.00000
     14      -8.9999      2.00000
     15      -8.9967      2.00000
     16      -8.9797      2.00000
     17      -8.9622      2.00000
     18      -8.9419      2.00000
     19      -8.8630      2.00000
     20      -8.8416      2.00000
     21      -8.8079      2.00000
     22      -8.7598      2.00000
     23      -8.7539      2.00000
     24      -8.7461      2.00000
     25      -8.6760      2.00000
     26      -8.6311      2.00000
     27      -8.5699      2.00000
     28      -8.5560      2.00000
     29      -8.4370      2.00000
     30      -8.3888      2.00000
     31      -8.3815      2.00000
     32      -8.2709      2.00000
     33      -8.2644      2.00000
     34      -8.2181      2.00000
     35      -8.1563      2.00000
     36      -8.0688      2.00000
     37      -5.3870      2.00000
     38      -5.3547      2.00000
     39      -5.1769      2.00000
     40      -5.0921      2.00000
     41      -4.9157      2.00000
     42      -4.6789      2.00000
     43      -3.5102      2.00000
     44      -3.4944      2.00000
     45      -3.3730      2.00000
     46      -3.3620      2.00000
     47      -2.9064      2.00000
     48      -2.7250      2.00000
     49      -2.6427      2.00000
     50      -2.6143      2.00000
     51      -2.5601      2.00000
     52      -2.4786      2.00000
     53      -2.2745      2.00000
     54      -1.6061      2.06207
     55       0.8785     -0.00000
     56       1.8373     -0.00000
     57       2.1233     -0.00000
     58       2.2987     -0.00000
     59       2.6418     -0.00000
     60       2.8607     -0.00000
     61       3.2714     -0.00000
     62       3.7550     -0.00000
     63       3.9368     -0.00000
     64       4.0071     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.5170      2.00000
      2     -13.4129      2.00000
      3     -13.2911      2.00000
      4     -13.2424      2.00000
      5     -12.8768      2.00000
      6     -12.3177      2.00000
      7      -9.2925      2.00000
      8      -9.2772      2.00000
      9      -9.1944      2.00000
     10      -9.1577      2.00000
     11      -9.0971      2.00000
     12      -9.0863      2.00000
     13      -9.0702      2.00000
     14      -9.0450      2.00000
     15      -9.0300      2.00000
     16      -9.0290      2.00000
     17      -9.0202      2.00000
     18      -9.0015      2.00000
     19      -8.9730      2.00000
     20      -8.9708      2.00000
     21      -8.8529      2.00000
     22      -8.8212      2.00000
     23      -8.7702      2.00000
     24      -8.7698      2.00000
     25      -8.7390      2.00000
     26      -8.7252      2.00000
     27      -8.7015      2.00000
     28      -8.5610      2.00000
     29      -8.5499      2.00000
     30      -8.5448      2.00000
     31      -8.5098      2.00000
     32      -8.4824      2.00000
     33      -8.4114      2.00000
     34      -8.3335      2.00000
     35      -8.3082      2.00000
     36      -8.2514      2.00000
     37      -5.0915      2.00000
     38      -4.9102      2.00000
     39      -4.3968      2.00000
     40      -4.0751      2.00000
     41      -3.8455      2.00000
     42      -3.7814      2.00000
     43      -2.7651      2.00000
     44      -2.7421      2.00000
     45      -2.7217      2.00000
     46      -2.6592      2.00000
     47      -2.5871      2.00000
     48      -2.3866      2.00000
     49      -2.3373      2.00000
     50      -2.2633      2.00000
     51      -1.8899      2.00045
     52      -1.8609      2.00093
     53      -1.5408      2.06458
     54      -1.5133      2.03983
     55       0.5913     -0.00000
     56       1.3286     -0.00000
     57       1.7673     -0.00000
     58       1.8047     -0.00000
     59       1.9886     -0.00000
     60       2.2085     -0.00000
     61       2.8440     -0.00000
     62       3.0113     -0.00000
     63       3.7724     -0.00000
     64       3.8359     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4772      2.00000
      2     -13.3776      2.00000
      3     -13.2627      2.00000
      4     -13.2140      2.00000
      5     -12.8482      2.00000
      6     -12.2875      2.00000
      7      -9.2710      2.00000
      8      -9.2499      2.00000
      9      -9.1566      2.00000
     10      -9.1109      2.00000
     11      -9.0877      2.00000
     12      -9.0788      2.00000
     13      -9.0694      2.00000
     14      -9.0363      2.00000
     15      -9.0314      2.00000
     16      -9.0256      2.00000
     17      -9.0032      2.00000
     18      -8.9842      2.00000
     19      -8.9639      2.00000
     20      -8.9336      2.00000
     21      -8.8472      2.00000
     22      -8.8397      2.00000
     23      -8.7800      2.00000
     24      -8.7473      2.00000
     25      -8.7307      2.00000
     26      -8.7099      2.00000
     27      -8.6528      2.00000
     28      -8.5599      2.00000
     29      -8.5518      2.00000
     30      -8.5225      2.00000
     31      -8.4871      2.00000
     32      -8.4273      2.00000
     33      -8.3791      2.00000
     34      -8.3317      2.00000
     35      -8.2947      2.00000
     36      -8.1937      2.00000
     37      -5.0790      2.00000
     38      -4.9145      2.00000
     39      -4.5296      2.00000
     40      -4.2181      2.00000
     41      -4.0478      2.00000
     42      -3.9476      2.00000
     43      -3.2169      2.00000
     44      -3.1582      2.00000
     45      -2.7732      2.00000
     46      -2.7124      2.00000
     47      -2.6211      2.00000
     48      -2.6044      2.00000
     49      -2.5289      2.00000
     50      -2.3997      2.00000
     51      -2.2735      2.00000
     52      -2.0151      2.00001
     53      -1.9402      2.00011
     54      -1.5228      2.05090
     55       0.7978     -0.00000
     56       1.7980     -0.00000
     57       2.1479     -0.00000
     58       2.2989     -0.00000
     59       2.3605     -0.00000
     60       2.5836     -0.00000
     61       2.8807     -0.00000
     62       3.3819     -0.00000
     63       3.8987     -0.00000
     64       3.9818     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3967      2.00000
      2     -13.3065      2.00000
      3     -13.2066      2.00000
      4     -13.1573      2.00000
      5     -12.7909      2.00000
      6     -12.2274      2.00000
      7      -9.1980      2.00000
      8      -9.1770      2.00000
      9      -9.1165      2.00000
     10      -9.1024      2.00000
     11      -9.0821      2.00000
     12      -9.0633      2.00000
     13      -9.0405      2.00000
     14      -9.0355      2.00000
     15      -9.0085      2.00000
     16      -8.9937      2.00000
     17      -8.9821      2.00000
     18      -8.9646      2.00000
     19      -8.8750      2.00000
     20      -8.8658      2.00000
     21      -8.8261      2.00000
     22      -8.8166      2.00000
     23      -8.7677      2.00000
     24      -8.7478      2.00000
     25      -8.7068      2.00000
     26      -8.6674      2.00000
     27      -8.5632      2.00000
     28      -8.5482      2.00000
     29      -8.4919      2.00000
     30      -8.4831      2.00000
     31      -8.3945      2.00000
     32      -8.3697      2.00000
     33      -8.3228      2.00000
     34      -8.2921      2.00000
     35      -8.2239      2.00000
     36      -8.0929      2.00000
     37      -5.2252      2.00000
     38      -5.1382      2.00000
     39      -5.0165      2.00000
     40      -4.8720      2.00000
     41      -4.6713      2.00000
     42      -4.5408      2.00000
     43      -3.4657      2.00000
     44      -3.3370      2.00000
     45      -2.9324      2.00000
     46      -2.8644      2.00000
     47      -2.7420      2.00000
     48      -2.6945      2.00000
     49      -2.6100      2.00000
     50      -2.5817      2.00000
     51      -2.4611      2.00000
     52      -2.3457      2.00000
     53      -2.1876      2.00000
     54      -1.5992      2.06460
     55       0.9649     -0.00000
     56       2.0940     -0.00000
     57       2.1856     -0.00000
     58       2.2742     -0.00000
     59       2.5741     -0.00000
     60       2.6303     -0.00000
     61       2.9704     -0.00000
     62       3.4092     -0.00000
     63       3.7409     -0.00000
     64       4.0313     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3561      2.00000
      2     -13.2709      2.00000
      3     -13.1790      2.00000
      4     -13.1290      2.00000
      5     -12.7623      2.00000
      6     -12.1976      2.00000
      7      -9.1566      2.00000
      8      -9.1388      2.00000
      9      -9.1261      2.00000
     10      -9.1130      2.00000
     11      -9.0845      2.00000
     12      -9.0570      2.00000
     13      -9.0325      2.00000
     14      -9.0020      2.00000
     15      -8.9837      2.00000
     16      -8.9779      2.00000
     17      -8.9714      2.00000
     18      -8.9620      2.00000
     19      -8.8484      2.00000
     20      -8.8055      2.00000
     21      -8.8043      2.00000
     22      -8.7899      2.00000
     23      -8.7539      2.00000
     24      -8.7467      2.00000
     25      -8.6885      2.00000
     26      -8.6395      2.00000
     27      -8.5614      2.00000
     28      -8.5296      2.00000
     29      -8.4408      2.00000
     30      -8.3952      2.00000
     31      -8.3704      2.00000
     32      -8.3199      2.00000
     33      -8.2880      2.00000
     34      -8.2125      2.00000
     35      -8.2002      2.00000
     36      -8.0681      2.00000
     37      -5.3830      2.00000
     38      -5.3599      2.00000
     39      -5.2928      2.00000
     40      -5.2487      2.00000
     41      -5.1525      2.00000
     42      -4.8729      2.00000
     43      -3.2614      2.00000
     44      -3.0560      2.00000
     45      -3.0257      2.00000
     46      -2.9565      2.00000
     47      -2.7728      2.00000
     48      -2.7560      2.00000
     49      -2.6755      2.00000
     50      -2.6458      2.00000
     51      -2.5212      2.00000
     52      -2.3807      2.00000
     53      -2.3720      2.00000
     54      -1.6398      2.04723
     55       0.9803     -0.00000
     56       1.9136     -0.00000
     57       2.0972     -0.00000
     58       2.2259     -0.00000
     59       2.4318     -0.00000
     60       2.4773     -0.00000
     61       3.1640     -0.00000
     62       3.2778     -0.00000
     63       3.6739     -0.00000
     64       3.9328     -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
-19.789   0.000  -0.000   0.019  -0.000 -19.771   0.000  -0.000
  0.000 -19.842   0.011   0.000  -0.016   0.000 -19.822   0.010
 -0.000   0.011 -19.865   0.000   0.004  -0.000   0.010 -19.845
  0.019   0.000   0.000 -19.848   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.788  -0.000  -0.016   0.004
-19.771   0.000  -0.000   0.018  -0.000 -19.734   0.000  -0.000
  0.000 -19.822   0.010   0.000  -0.016   0.000 -19.784   0.010
 -0.000   0.010 -19.845   0.000   0.004  -0.000   0.010 -19.806
  0.018   0.000   0.000 -19.828   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.769  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.009   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.017  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.028  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.018  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.672   0.000  -0.000   1.015   0.000  -1.524  -0.000   0.000  -0.972  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.912   0.096   0.000   0.327  -0.000  -0.795  -0.080  -0.000  -0.307  -0.437   0.102  -0.087  -0.080  -0.000  -0.053
 -0.000   0.096   2.667   0.000   0.324   0.000  -0.080  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.025  -0.000  -0.006
  1.015   0.000   0.000   3.866   0.000  -0.974  -0.000  -0.000  -1.733  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.327   0.324   0.000   4.713  -0.000  -0.307  -0.304  -0.000  -2.527  -0.144   0.099  -0.492  -0.210  -0.000   0.018
 -1.524  -0.000   0.000  -0.974  -0.000   1.379   0.000  -0.000   0.931   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.795  -0.080  -0.000  -0.307   0.000   0.680   0.065   0.000   0.289   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.080  -0.598  -0.000  -0.304  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.972  -0.000  -0.000  -1.733  -0.000   0.931   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.307  -0.305  -0.000  -2.527   0.000   0.289   0.285   0.000   2.344   0.136  -0.092   0.525   0.201   0.000  -0.089
 -0.000  -0.437   0.648  -0.000  -0.144   0.000   0.447  -0.670   0.000   0.136   2.641  -0.667  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.107   0.000   0.099  -0.000  -0.135   0.168  -0.000  -0.092  -0.667   0.211   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.492   0.000   0.145   0.125   0.000   0.525  -0.081   0.006   0.196   0.048   0.000  -0.040
 -0.000  -0.080   0.025  -0.000  -0.210   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.081   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.109   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0190: real time      0.0190
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0950: real time      0.0950
    STRESS:  cpu time      0.2319: real time      0.2321
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0019: real time      0.0019
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    6008.18622  5915.56303-10611.36965    -0.05948   -45.73640     0.00532
  Hartree  8760.96291  8701.34459 -6886.55780    -0.02714   -26.48331     0.00324
  E(xc)    -506.45414  -506.62595  -508.05264    -0.00016    -0.10768     0.00001
  Local  -15933.94844-15783.14811 16322.96606     0.08402    69.45672    -0.00848
  n-local   -78.02561   -78.85163   -81.54253    -0.00067     0.18922     0.00004
  augment    90.19008    89.84022    87.87163    -0.00029    -0.21979     0.00111
  Kinetic  1380.88431  1383.09934  1398.64651     0.00230     3.30428    -0.00018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.55207    -2.12592    -1.38583    -0.00141     0.40303     0.00106
  in kB      -5.03933    -6.90250    -4.49955    -0.00459     1.30856     0.00344
  external pressure =       -5.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.787E-02 -.409E+02 0.115E+04   -.768E-02 0.361E+02 -.114E+04   -.124E-02 0.385E+01 -.458E+01   0.400E-06 0.393E-02 0.671E-02
   -.137E-01 -.384E+01 0.176E+03   0.135E-01 0.339E+01 -.175E+03   -.381E-03 0.504E+00 -.884E+00   0.188E-04 0.395E-02 0.473E-02
   -.883E-02 0.660E+02 -.873E+03   0.864E-02 -.651E+02 0.874E+03   -.377E-03 -.930E+00 -.143E+01   -.330E-04 0.150E-01 -.515E-02
   -.591E-02 0.112E+02 0.842E+03   0.573E-02 -.921E+01 -.843E+03   -.554E-03 -.150E+01 0.138E+01   0.127E-05 -.909E-03 0.425E-02
   -.777E-02 -.833E+01 -.120E+03   0.786E-02 0.849E+01 0.119E+03   -.735E-03 -.176E+00 0.667E+00   0.513E-05 -.342E-02 0.253E-01
   -.413E-02 -.785E+02 -.108E+04   0.426E-02 0.760E+02 0.108E+04   -.832E-03 0.250E+01 0.203E+00   -.659E-04 -.155E-01 -.104E-01
   0.607E-02 0.325E+02 0.606E+03   -.634E-02 -.350E+02 -.610E+03   0.105E-03 0.289E+01 0.373E+01   -.198E-06 0.190E-03 0.288E-02
   0.772E-02 -.275E+01 0.101E+03   -.832E-02 0.245E+01 -.102E+03   0.229E-03 0.301E+00 0.969E+00   0.204E-05 0.597E-02 -.279E-02
   0.457E-02 -.521E+02 -.454E+03   -.510E-02 0.539E+02 0.454E+03   0.377E-03 -.182E+01 -.193E-01   0.538E-04 -.754E-02 -.112E-01
   -.739E-02 -.463E+01 0.405E+03   0.762E-02 0.471E+01 -.404E+03   0.612E-04 0.772E-01 -.135E+01   0.225E-06 -.495E-03 0.183E-02
   0.114E-01 0.994E+01 -.750E+02   -.121E-01 -.999E+01 0.756E+02   0.218E-03 0.152E-01 -.620E+00   -.197E-04 -.271E-02 0.126E-01
   0.767E-02 0.634E+02 -.666E+03   -.813E-02 -.657E+02 0.671E+03   0.379E-04 0.236E+01 -.547E+01   0.251E-04 -.490E-03 -.457E-02
 -----------------------------------------------------------------------------------------------
   -.242E-02 -.807E+01 0.740E+01   -.289E-13 0.000E+00 -.455E-12   -.309E-02 0.807E+01 -.741E+01   -.120E-04 -.201E-02 0.242E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000586     -0.889163      0.917685
      2.22721      5.10505      4.17389        -0.000096      0.057339     -0.051437
      0.12401      5.24498      7.87318        -0.000139      0.006638     -0.005023
      2.22726      1.70963      1.66682        -0.000265      0.475202     -0.298588
      0.12397      1.74214      5.29625        -0.000182     -0.021636      0.000373
      2.22723      1.41204      8.44066        -0.000304     -0.034249     -0.005696
      0.12405      2.55350      0.45258         0.000299      0.298135     -0.218146
      2.22730      2.55362      4.12658         0.000096      0.010954      0.032685
      0.12403      2.61978      7.75415         0.000363     -0.030688      0.001998
      2.22726      5.97495      1.66682         0.000760      0.150452     -0.370370
      0.12407      6.00157      5.34667        -0.000010     -0.033169      0.012743
      2.22734      5.91491      9.13205         0.000062      0.010186     -0.016224
 -----------------------------------------------------------------------------------
    total drift:                               -0.005522     -0.002877      0.012674


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.29629265 eV

  energy  without entropy=      -35.31671486  energy(sigma->0) =      -35.30310005
 
 d Force = 0.1932696E-02[ 0.128E-02, 0.258E-02]  d Energy = 0.1866971E-02 0.657E-04
 d Force =-0.9160309E+01[-0.916E+01,-0.916E+01]  d Ewald  =-0.9160294E+01-0.153E-04


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


    POTLOK:  cpu time      0.0091: real time      0.0091


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


 stress matrix after NEB project (eV)
     -1.55207     -0.00141      0.00106
     -0.00141     -2.12592      0.40303
      0.00106      0.40303     -1.38583
  FORCES: max atom, RMS     0.077029    0.030877
  FORCE total and by dimension    0.106960    0.057339
  Stress total and by dimension    3.028834    2.125916
 Conjugate gradient step on ions:
 trial-energy change:   -0.001867  1 .order   -0.001933   -0.002582   -0.001284
  (g-gl).g = 0.128E-02      g.g   = 0.162E-02  gl.gl    = 0.213E-02
 g(Force)  = 0.162E-02   g(Stress)= 0.000E+00 ortho     =-0.842E-04
 gamma     =   0.60238
 trial     =   1.64620
 opt step  =   3.27371  (harmonic =   3.27371) maximal distance =0.01992686
 next E    =   -35.296993   (d E  =  -0.00257)


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


    WAVPRE:  cpu time      0.0019: real time      0.0137
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0434: real time      0.0435
     LOOP+:  cpu time      3.3530: real time      3.4199


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


    POTLOK:  cpu time      0.0073: real time      0.0077
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5072: real time      0.5088
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5354: real time      0.5374

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2095366E-02  (-0.3088890E+00)
 number of electron     107.9999924 magnetization 
 augmentation part       29.7635570 magnetization 

 Broyden mixing:
  rms(total) = 0.37087E-01    rms(broyden)= 0.37085E-01
  rms(prec ) = 0.37611E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1321.44903955
  -Hartree energ DENC   =    -10584.84425914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66810564
  PAW double counting   =     10821.10529831   -10593.89497887
  entropy T*S    EENTRO =         0.02024976
  eigenvalues    EBANDS =      -801.40726400
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29419565 eV

  energy without entropy =      -35.31444541  energy(sigma->0) =      -35.30094557


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0195
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5546: real time      0.5546
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0185: real time      0.0185
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5842: real time      0.5953

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2735596E-02  (-0.3131481E-02)
 number of electron     107.9999924 magnetization 
 augmentation part       29.7631777 magnetization 

 Broyden mixing:
  rms(total) = 0.13821E-01    rms(broyden)= 0.13819E-01
  rms(prec ) = 0.14302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  0.7597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1321.44903955
  -Hartree energ DENC   =    -10584.89678247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66753993
  PAW double counting   =     10823.33007943   -10596.12907359
  entropy T*S    EENTRO =         0.02016196
  eigenvalues    EBANDS =      -801.34750916
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29693124 eV

  energy without entropy =      -35.31709320  energy(sigma->0) =      -35.30365190


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0082: real time      0.0190
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5724: real time      0.5740
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6016: real time      0.6139

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.7710945E-04  (-0.4860635E-04)
 number of electron     107.9999924 magnetization 
 augmentation part       29.7633534 magnetization 

 Broyden mixing:
  rms(total) = 0.10605E-01    rms(broyden)= 0.10605E-01
  rms(prec ) = 0.10857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1585
  1.1585  1.1585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1321.44903955
  -Hartree energ DENC   =    -10584.91452764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66729887
  PAW double counting   =     10823.51799596   -10596.31780405
  entropy T*S    EENTRO =         0.02013416
  eigenvalues    EBANDS =      -801.32860409
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29685414 eV

  energy without entropy =      -35.31698829  energy(sigma->0) =      -35.30356552


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0198
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5656: real time      0.5670
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6063: real time      0.6081

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.5186382E-04  (-0.1509198E-04)
 number of electron     107.9999924 magnetization 
 augmentation part       29.7633735 magnetization 

 Broyden mixing:
  rms(total) = 0.53463E-02    rms(broyden)= 0.53463E-02
  rms(prec ) = 0.54133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3719
  2.0884  1.1907  0.8367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1321.44903955
  -Hartree energ DENC   =    -10584.93924921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66733167
  PAW double counting   =     10823.81234634   -10596.61463741
  entropy T*S    EENTRO =         0.02010960
  eigenvalues    EBANDS =      -801.30135591
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29680227 eV

  energy without entropy =      -35.31691187  energy(sigma->0) =      -35.30350547


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0084: real time      0.0191
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5615: real time      0.5617
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.5723: real time      0.5833

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.8699899E-06  (-0.6062723E-05)
 number of electron     107.9999924 magnetization 
 augmentation part       29.7633735 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1321.44903955
  -Hartree energ DENC   =    -10584.94074684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66731767
  PAW double counting   =     10824.05244249   -10596.85594921
  entropy T*S    EENTRO =         0.02007891
  eigenvalues    EBANDS =      -801.29859881
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29680314 eV

  energy without entropy =      -35.31688205  energy(sigma->0) =      -35.30349611


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4276       2 -42.1412       3 -41.9024       4 -41.6920       5 -42.0880
       6 -42.3699       7 -91.1232       8 -91.8730       9 -92.1019      10 -92.1197
      11 -91.9274      12 -91.5446
 
 
 
 E-fermi :  -1.3143     XC(G=0):  -6.2790     alpha+bet : -4.2771

 Fermi energy:        -1.3142860817

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6005      2.00000
      2     -13.4589      2.00000
      3     -13.3033      2.00000
      4     -13.1567      2.00000
      5     -12.8716      2.00000
      6     -12.3098      2.00000
      7      -9.3155      2.00000
      8      -9.2795      2.00000
      9      -9.1927      2.00000
     10      -9.1623      2.00000
     11      -9.1190      2.00000
     12      -9.0968      2.00000
     13      -9.0806      2.00000
     14      -9.0621      2.00000
     15      -9.0395      2.00000
     16      -9.0273      2.00000
     17      -9.0234      2.00000
     18      -9.0062      2.00000
     19      -8.9426      2.00000
     20      -8.9077      2.00000
     21      -8.8727      2.00000
     22      -8.7808      2.00000
     23      -8.7680      2.00000
     24      -8.7593      2.00000
     25      -8.7477      2.00000
     26      -8.7048      2.00000
     27      -8.6694      2.00000
     28      -8.5741      2.00000
     29      -8.5319      2.00000
     30      -8.5009      2.00000
     31      -8.4275      2.00000
     32      -8.3802      2.00000
     33      -8.3332      2.00000
     34      -8.2977      2.00000
     35      -8.1817      2.00000
     36      -8.1409      2.00000
     37      -5.5416      2.00000
     38      -5.1013      2.00000
     39      -5.0130      2.00000
     40      -4.2961      2.00000
     41      -4.0775      2.00000
     42      -3.5469      2.00000
     43      -3.1528      2.00000
     44      -3.0247      2.00000
     45      -2.7741      2.00000
     46      -2.4262      2.00000
     47      -2.3381      2.00000
     48      -2.1397      2.00000
     49      -2.0225      2.00001
     50      -1.9300      2.00012
     51      -1.7331      2.01165
     52      -1.5818      2.06757
     53      -1.5191      2.05494
     54      -1.3235      1.07808
     55      -0.3173     -0.00000
     56       0.4929     -0.00000
     57       1.4861     -0.00000
     58       1.7094     -0.00000
     59       2.2557     -0.00000
     60       2.4089     -0.00000
     61       2.9168     -0.00000
     62       3.2375     -0.00000
     63       3.7648     -0.00000
     64       4.1888      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5471      2.00000
      2     -13.4205      2.00000
      3     -13.2697      2.00000
      4     -13.1408      2.00000
      5     -12.8523      2.00000
      6     -12.2838      2.00000
      7      -9.2897      2.00000
      8      -9.2514      2.00000
      9      -9.1548      2.00000
     10      -9.1261      2.00000
     11      -9.1023      2.00000
     12      -9.0770      2.00000
     13      -9.0692      2.00000
     14      -9.0425      2.00000
     15      -9.0324      2.00000
     16      -9.0303      2.00000
     17      -9.0153      2.00000
     18      -9.0123      2.00000
     19      -8.9427      2.00000
     20      -8.8715      2.00000
     21      -8.8525      2.00000
     22      -8.7869      2.00000
     23      -8.7673      2.00000
     24      -8.7653      2.00000
     25      -8.7273      2.00000
     26      -8.7003      2.00000
     27      -8.6647      2.00000
     28      -8.5619      2.00000
     29      -8.5296      2.00000
     30      -8.5188      2.00000
     31      -8.3752      2.00000
     32      -8.3534      2.00000
     33      -8.3158      2.00000
     34      -8.2777      2.00000
     35      -8.1551      2.00000
     36      -8.0981      2.00000
     37      -5.4265      2.00000
     38      -5.0256      2.00000
     39      -4.9514      2.00000
     40      -4.3450      2.00000
     41      -4.0613      2.00000
     42      -3.6440      2.00000
     43      -3.6084      2.00000
     44      -3.3090      2.00000
     45      -3.1429      2.00000
     46      -3.0727      2.00000
     47      -2.6309      2.00000
     48      -2.4773      2.00000
     49      -2.3216      2.00000
     50      -2.0603      2.00000
     51      -1.9724      2.00003
     52      -1.8587      2.00081
     53      -1.7909      2.00384
     54      -1.4716      1.97295
     55       0.2358     -0.00000
     56       0.9725     -0.00000
     57       1.8672     -0.00000
     58       2.2664     -0.00000
     59       2.8165     -0.00000
     60       2.9556     -0.00000
     61       3.0805     -0.00000
     62       3.4701     -0.00000
     63       3.8106     -0.00000
     64       4.1700      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4345      2.00000
      2     -13.3439      2.00000
      3     -13.1969      2.00000
      4     -13.1186      2.00000
      5     -12.8136      2.00000
      6     -12.2314      2.00000
      7      -9.2145      2.00000
      8      -9.1759      2.00000
      9      -9.1056      2.00000
     10      -9.0982      2.00000
     11      -9.0753      2.00000
     12      -9.0521      2.00000
     13      -9.0449      2.00000
     14      -9.0407      2.00000
     15      -9.0148      2.00000
     16      -9.0056      2.00000
     17      -8.9780      2.00000
     18      -8.9387      2.00000
     19      -8.9150      2.00000
     20      -8.8483      2.00000
     21      -8.8224      2.00000
     22      -8.7869      2.00000
     23      -8.7703      2.00000
     24      -8.7222      2.00000
     25      -8.7021      2.00000
     26      -8.6841      2.00000
     27      -8.5960      2.00000
     28      -8.5733      2.00000
     29      -8.5237      2.00000
     30      -8.4453      2.00000
     31      -8.3613      2.00000
     32      -8.3180      2.00000
     33      -8.2493      2.00000
     34      -8.1809      2.00000
     35      -8.1239      2.00000
     36      -8.0539      2.00000
     37      -5.2401      2.00000
     38      -5.1115      2.00000
     39      -4.9217      2.00000
     40      -4.7285      2.00000
     41      -4.4131      2.00000
     42      -4.1256      2.00000
     43      -3.9722      2.00000
     44      -3.8022      2.00000
     45      -3.6308      2.00000
     46      -3.3218      2.00000
     47      -3.1939      2.00000
     48      -2.8075      2.00000
     49      -2.7012      2.00000
     50      -2.4804      2.00000
     51      -2.3086      2.00000
     52      -2.1689      2.00000
     53      -2.0914      2.00000
     54      -1.5586      2.07091
     55       0.7311     -0.00000
     56       1.7442     -0.00000
     57       2.1193     -0.00000
     58       2.6139     -0.00000
     59       2.7558     -0.00000
     60       3.0035     -0.00000
     61       3.1696     -0.00000
     62       3.6635     -0.00000
     63       3.9733     -0.00000
     64       4.2809      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3741      2.00000
      2     -13.3061      2.00000
      3     -13.1432      2.00000
      4     -13.1274      2.00000
      5     -12.7943      2.00000
      6     -12.2050      2.00000
      7      -9.1617      2.00000
      8      -9.1284      2.00000
      9      -9.1188      2.00000
     10      -9.1014      2.00000
     11      -9.0654      2.00000
     12      -9.0519      2.00000
     13      -9.0462      2.00000
     14      -9.0217      2.00000
     15      -8.9988      2.00000
     16      -8.9773      2.00000
     17      -8.9380      2.00000
     18      -8.9176      2.00000
     19      -8.8827      2.00000
     20      -8.8556      2.00000
     21      -8.8031      2.00000
     22      -8.7553      2.00000
     23      -8.7460      2.00000
     24      -8.7421      2.00000
     25      -8.6622      2.00000
     26      -8.6161      2.00000
     27      -8.5888      2.00000
     28      -8.5773      2.00000
     29      -8.4442      2.00000
     30      -8.3794      2.00000
     31      -8.3774      2.00000
     32      -8.2602      2.00000
     33      -8.2195      2.00000
     34      -8.2138      2.00000
     35      -8.1174      2.00000
     36      -8.0617      2.00000
     37      -5.2757      2.00000
     38      -5.2655      2.00000
     39      -5.0992      2.00000
     40      -4.9648      2.00000
     41      -4.5989      2.00000
     42      -4.4500      2.00000
     43      -4.0315      2.00000
     44      -3.8036      2.00000
     45      -3.5969      2.00000
     46      -3.5267      2.00000
     47      -3.0935      2.00000
     48      -2.9330      2.00000
     49      -2.8421      2.00000
     50      -2.7167      2.00000
     51      -2.4457      2.00000
     52      -2.4371      2.00000
     53      -2.2325      2.00000
     54      -1.6020      2.06055
     55       0.8652     -0.00000
     56       2.1225     -0.00000
     57       2.3076     -0.00000
     58       2.3630     -0.00000
     59       2.7025     -0.00000
     60       2.8472     -0.00000
     61       3.0770     -0.00000
     62       3.6388     -0.00000
     63       4.1262     -0.00000
     64       4.3913      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5609      2.00000
      2     -13.4390      2.00000
      3     -13.2927      2.00000
      4     -13.1916      2.00000
      5     -12.8858      2.00000
      6     -12.3108      2.00000
      7      -9.3050      2.00000
      8      -9.2789      2.00000
      9      -9.1946      2.00000
     10      -9.1636      2.00000
     11      -9.1034      2.00000
     12      -9.0836      2.00000
     13      -9.0824      2.00000
     14      -9.0620      2.00000
     15      -9.0375      2.00000
     16      -9.0268      2.00000
     17      -9.0255      2.00000
     18      -9.0044      2.00000
     19      -8.9532      2.00000
     20      -8.9344      2.00000
     21      -8.8775      2.00000
     22      -8.7771      2.00000
     23      -8.7701      2.00000
     24      -8.7474      2.00000
     25      -8.7414      2.00000
     26      -8.7219      2.00000
     27      -8.6798      2.00000
     28      -8.5765      2.00000
     29      -8.5350      2.00000
     30      -8.5101      2.00000
     31      -8.4736      2.00000
     32      -8.4276      2.00000
     33      -8.3757      2.00000
     34      -8.2997      2.00000
     35      -8.2911      2.00000
     36      -8.1969      2.00000
     37      -5.2182      2.00000
     38      -4.9901      2.00000
     39      -4.8396      2.00000
     40      -4.4323      2.00000
     41      -3.7646      2.00000
     42      -3.3886      2.00000
     43      -3.1420      2.00000
     44      -3.0188      2.00000
     45      -2.6841      2.00000
     46      -2.6746      2.00000
     47      -2.3555      2.00000
     48      -2.2785      2.00000
     49      -2.1645      2.00000
     50      -2.0264      2.00001
     51      -1.8675      2.00065
     52      -1.7099      2.01716
     53      -1.5177      2.05358
     54      -1.4189      1.76496
     55       0.2343     -0.00000
     56       0.8355     -0.00000
     57       1.4976     -0.00000
     58       1.7441     -0.00000
     59       2.1914     -0.00000
     60       2.3302     -0.00000
     61       2.8886     -0.00000
     62       3.0524     -0.00000
     63       3.9978     -0.00000
     64       4.0849     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5130      2.00000
      2     -13.4027      2.00000
      3     -13.2612      2.00000
      4     -13.1707      2.00000
      5     -12.8622      2.00000
      6     -12.2827      2.00000
      7      -9.2810      2.00000
      8      -9.2511      2.00000
      9      -9.1566      2.00000
     10      -9.1232      2.00000
     11      -9.0980      2.00000
     12      -9.0754      2.00000
     13      -9.0639      2.00000
     14      -9.0371      2.00000
     15      -9.0333      2.00000
     16      -9.0281      2.00000
     17      -9.0191      2.00000
     18      -9.0013      2.00000
     19      -8.9501      2.00000
     20      -8.8960      2.00000
     21      -8.8653      2.00000
     22      -8.7882      2.00000
     23      -8.7725      2.00000
     24      -8.7440      2.00000
     25      -8.7344      2.00000
     26      -8.7194      2.00000
     27      -8.6464      2.00000
     28      -8.5646      2.00000
     29      -8.5405      2.00000
     30      -8.5212      2.00000
     31      -8.4159      2.00000
     32      -8.3689      2.00000
     33      -8.3486      2.00000
     34      -8.3198      2.00000
     35      -8.2556      2.00000
     36      -8.1447      2.00000
     37      -5.1628      2.00000
     38      -4.9722      2.00000
     39      -4.8130      2.00000
     40      -4.4858      2.00000
     41      -3.9821      2.00000
     42      -3.4725      2.00000
     43      -3.3890      2.00000
     44      -3.2982      2.00000
     45      -3.1410      2.00000
     46      -2.9533      2.00000
     47      -2.8217      2.00000
     48      -2.5684      2.00000
     49      -2.3235      2.00000
     50      -2.0903      2.00000
     51      -2.0522      2.00000
     52      -1.9485      2.00007
     53      -1.8380      2.00134
     54      -1.5080      2.04313
     55       0.5349     -0.00000
     56       1.2726     -0.00000
     57       1.9021     -0.00000
     58       2.2876     -0.00000
     59       2.6143     -0.00000
     60       2.7939     -0.00000
     61       3.0446     -0.00000
     62       3.5023     -0.00000
     63       4.0348     -0.00000
     64       4.1574      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5130      2.00000
      2     -13.4027      2.00000
      3     -13.2612      2.00000
      4     -13.1707      2.00000
      5     -12.8622      2.00000
      6     -12.2827      2.00000
      7      -9.2810      2.00000
      8      -9.2511      2.00000
      9      -9.1566      2.00000
     10      -9.1232      2.00000
     11      -9.0979      2.00000
     12      -9.0754      2.00000
     13      -9.0640      2.00000
     14      -9.0371      2.00000
     15      -9.0333      2.00000
     16      -9.0281      2.00000
     17      -9.0190      2.00000
     18      -9.0014      2.00000
     19      -8.9501      2.00000
     20      -8.8960      2.00000
     21      -8.8653      2.00000
     22      -8.7882      2.00000
     23      -8.7725      2.00000
     24      -8.7440      2.00000
     25      -8.7344      2.00000
     26      -8.7194      2.00000
     27      -8.6464      2.00000
     28      -8.5646      2.00000
     29      -8.5405      2.00000
     30      -8.5212      2.00000
     31      -8.4159      2.00000
     32      -8.3689      2.00000
     33      -8.3486      2.00000
     34      -8.3198      2.00000
     35      -8.2556      2.00000
     36      -8.1447      2.00000
     37      -5.1628      2.00000
     38      -4.9721      2.00000
     39      -4.8130      2.00000
     40      -4.4859      2.00000
     41      -3.9821      2.00000
     42      -3.4725      2.00000
     43      -3.3890      2.00000
     44      -3.2983      2.00000
     45      -3.1411      2.00000
     46      -2.9533      2.00000
     47      -2.8217      2.00000
     48      -2.5684      2.00000
     49      -2.3235      2.00000
     50      -2.0902      2.00000
     51      -2.0522      2.00000
     52      -1.9485      2.00007
     53      -1.8380      2.00134
     54      -1.5080      2.04314
     55       0.5349     -0.00000
     56       1.2726     -0.00000
     57       1.9021     -0.00000
     58       2.2876     -0.00000
     59       2.6143     -0.00000
     60       2.7939     -0.00000
     61       3.0446     -0.00000
     62       3.5023     -0.00000
     63       4.0348     -0.00000
     64       4.1574      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4143      2.00000
      2     -13.3294      2.00000
      3     -13.1935      2.00000
      4     -13.1359      2.00000
      5     -12.8147      2.00000
      6     -12.2265      2.00000
      7      -9.2071      2.00000
      8      -9.1767      2.00000
      9      -9.1117      2.00000
     10      -9.0995      2.00000
     11      -9.0803      2.00000
     12      -9.0598      2.00000
     13      -9.0431      2.00000
     14      -9.0383      2.00000
     15      -9.0102      2.00000
     16      -9.0048      2.00000
     17      -8.9842      2.00000
     18      -8.9320      2.00000
     19      -8.9133      2.00000
     20      -8.8476      2.00000
     21      -8.8258      2.00000
     22      -8.7915      2.00000
     23      -8.7638      2.00000
     24      -8.7462      2.00000
     25      -8.6955      2.00000
     26      -8.6840      2.00000
     27      -8.5810      2.00000
     28      -8.5709      2.00000
     29      -8.5253      2.00000
     30      -8.4393      2.00000
     31      -8.3667      2.00000
     32      -8.3243      2.00000
     33      -8.2934      2.00000
     34      -8.2321      2.00000
     35      -8.1919      2.00000
     36      -8.0746      2.00000
     37      -5.2129      2.00000
     38      -5.1682      2.00000
     39      -4.9123      2.00000
     40      -4.8717      2.00000
     41      -4.6171      2.00000
     42      -4.2129      2.00000
     43      -3.7279      2.00000
     44      -3.5919      2.00000
     45      -3.4019      2.00000
     46      -3.0743      2.00000
     47      -2.9738      2.00000
     48      -2.8877      2.00000
     49      -2.5899      2.00000
     50      -2.3947      2.00000
     51      -2.3068      2.00000
     52      -2.2508      2.00000
     53      -2.1481      2.00000
     54      -1.5705      2.07001
     55       0.8107     -0.00000
     56       1.7934     -0.00000
     57       1.9867     -0.00000
     58       2.5945     -0.00000
     59       2.7600     -0.00000
     60       2.9328     -0.00000
     61       3.1343     -0.00000
     62       3.8653     -0.00000
     63       3.9475     -0.00000
     64       4.0467     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4143      2.00000
      2     -13.3294      2.00000
      3     -13.1935      2.00000
      4     -13.1359      2.00000
      5     -12.8147      2.00000
      6     -12.2265      2.00000
      7      -9.2071      2.00000
      8      -9.1767      2.00000
      9      -9.1117      2.00000
     10      -9.0995      2.00000
     11      -9.0803      2.00000
     12      -9.0597      2.00000
     13      -9.0431      2.00000
     14      -9.0383      2.00000
     15      -9.0102      2.00000
     16      -9.0048      2.00000
     17      -8.9842      2.00000
     18      -8.9320      2.00000
     19      -8.9133      2.00000
     20      -8.8476      2.00000
     21      -8.8258      2.00000
     22      -8.7915      2.00000
     23      -8.7638      2.00000
     24      -8.7462      2.00000
     25      -8.6955      2.00000
     26      -8.6840      2.00000
     27      -8.5810      2.00000
     28      -8.5709      2.00000
     29      -8.5253      2.00000
     30      -8.4393      2.00000
     31      -8.3667      2.00000
     32      -8.3243      2.00000
     33      -8.2934      2.00000
     34      -8.2321      2.00000
     35      -8.1919      2.00000
     36      -8.0746      2.00000
     37      -5.2127      2.00000
     38      -5.1681      2.00000
     39      -4.9123      2.00000
     40      -4.8717      2.00000
     41      -4.6171      2.00000
     42      -4.2130      2.00000
     43      -3.7279      2.00000
     44      -3.5920      2.00000
     45      -3.4019      2.00000
     46      -3.0743      2.00000
     47      -2.9738      2.00000
     48      -2.8877      2.00000
     49      -2.5899      2.00000
     50      -2.3947      2.00000
     51      -2.3069      2.00000
     52      -2.2508      2.00000
     53      -2.1481      2.00000
     54      -1.5705      2.07001
     55       0.8107     -0.00000
     56       1.7935     -0.00000
     57       1.9867     -0.00000
     58       2.5945     -0.00000
     59       2.7600     -0.00000
     60       2.9327     -0.00000
     61       3.1343     -0.00000
     62       3.8653     -0.00000
     63       3.9475     -0.00000
     64       4.0467     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3636      2.00000
      2     -13.2923      2.00000
      3     -13.1490      2.00000
      4     -13.1308      2.00000
      5     -12.7908      2.00000
      6     -12.1985      2.00000
      7      -9.1601      2.00000
      8      -9.1302      2.00000
      9      -9.1270      2.00000
     10      -9.1076      2.00000
     11      -9.0749      2.00000
     12      -9.0540      2.00000
     13      -9.0426      2.00000
     14      -9.0013      2.00000
     15      -9.0007      2.00000
     16      -8.9802      2.00000
     17      -8.9588      2.00000
     18      -8.9373      2.00000
     19      -8.8618      2.00000
     20      -8.8365      2.00000
     21      -8.8063      2.00000
     22      -8.7554      2.00000
     23      -8.7505      2.00000
     24      -8.7430      2.00000
     25      -8.6757      2.00000
     26      -8.6294      2.00000
     27      -8.5759      2.00000
     28      -8.5621      2.00000
     29      -8.4435      2.00000
     30      -8.3826      2.00000
     31      -8.3750      2.00000
     32      -8.2651      2.00000
     33      -8.2644      2.00000
     34      -8.2213      2.00000
     35      -8.1533      2.00000
     36      -8.0630      2.00000
     37      -5.3822      2.00000
     38      -5.3541      2.00000
     39      -5.1731      2.00000
     40      -5.0924      2.00000
     41      -4.9161      2.00000
     42      -4.6739      2.00000
     43      -3.5144      2.00000
     44      -3.4953      2.00000
     45      -3.3754      2.00000
     46      -3.3576      2.00000
     47      -2.9198      2.00000
     48      -2.7245      2.00000
     49      -2.6358      2.00000
     50      -2.6107      2.00000
     51      -2.5597      2.00000
     52      -2.4713      2.00000
     53      -2.2854      2.00000
     54      -1.6002      2.06129
     55       0.8772     -0.00000
     56       1.8381     -0.00000
     57       2.1251     -0.00000
     58       2.3010     -0.00000
     59       2.6469     -0.00000
     60       2.8710     -0.00000
     61       3.2725     -0.00000
     62       3.7503     -0.00000
     63       3.9364     -0.00000
     64       4.0121     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.5114      2.00000
      2     -13.4186      2.00000
      3     -13.2694      2.00000
      4     -13.2487      2.00000
      5     -12.9011      2.00000
      6     -12.3119      2.00000
      7      -9.2940      2.00000
      8      -9.2783      2.00000
      9      -9.1962      2.00000
     10      -9.1590      2.00000
     11      -9.1043      2.00000
     12      -9.0866      2.00000
     13      -9.0633      2.00000
     14      -9.0472      2.00000
     15      -9.0301      2.00000
     16      -9.0297      2.00000
     17      -9.0141      2.00000
     18      -9.0023      2.00000
     19      -8.9686      2.00000
     20      -8.9668      2.00000
     21      -8.8489      2.00000
     22      -8.8200      2.00000
     23      -8.7776      2.00000
     24      -8.7706      2.00000
     25      -8.7398      2.00000
     26      -8.7182      2.00000
     27      -8.6930      2.00000
     28      -8.5692      2.00000
     29      -8.5539      2.00000
     30      -8.5383      2.00000
     31      -8.5188      2.00000
     32      -8.4815      2.00000
     33      -8.4083      2.00000
     34      -8.3299      2.00000
     35      -8.3016      2.00000
     36      -8.2459      2.00000
     37      -5.0988      2.00000
     38      -4.9086      2.00000
     39      -4.3985      2.00000
     40      -4.0762      2.00000
     41      -3.8515      2.00000
     42      -3.7796      2.00000
     43      -2.7617      2.00000
     44      -2.7342      2.00000
     45      -2.7203      2.00000
     46      -2.6622      2.00000
     47      -2.5852      2.00000
     48      -2.3842      2.00000
     49      -2.3377      2.00000
     50      -2.2535      2.00000
     51      -1.8973      2.00030
     52      -1.8730      2.00057
     53      -1.5328      2.06454
     54      -1.5037      2.03747
     55       0.5875     -0.00000
     56       1.3319     -0.00000
     57       1.7676     -0.00000
     58       1.8027     -0.00000
     59       1.9862     -0.00000
     60       2.2118     -0.00000
     61       2.8439     -0.00000
     62       3.0116     -0.00000
     63       3.7718     -0.00000
     64       3.8485     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4720      2.00000
      2     -13.3833      2.00000
      3     -13.2409      2.00000
      4     -13.2202      2.00000
      5     -12.8727      2.00000
      6     -12.2817      2.00000
      7      -9.2725      2.00000
      8      -9.2510      2.00000
      9      -9.1582      2.00000
     10      -9.1130      2.00000
     11      -9.0917      2.00000
     12      -9.0790      2.00000
     13      -9.0692      2.00000
     14      -9.0372      2.00000
     15      -9.0318      2.00000
     16      -9.0263      2.00000
     17      -9.0016      2.00000
     18      -8.9803      2.00000
     19      -8.9590      2.00000
     20      -8.9282      2.00000
     21      -8.8448      2.00000
     22      -8.8384      2.00000
     23      -8.7819      2.00000
     24      -8.7472      2.00000
     25      -8.7241      2.00000
     26      -8.7097      2.00000
     27      -8.6501      2.00000
     28      -8.5617      2.00000
     29      -8.5597      2.00000
     30      -8.5271      2.00000
     31      -8.4877      2.00000
     32      -8.4242      2.00000
     33      -8.3757      2.00000
     34      -8.3266      2.00000
     35      -8.2920      2.00000
     36      -8.1878      2.00000
     37      -5.0858      2.00000
     38      -4.9114      2.00000
     39      -4.5310      2.00000
     40      -4.2178      2.00000
     41      -4.0480      2.00000
     42      -3.9480      2.00000
     43      -3.2141      2.00000
     44      -3.1594      2.00000
     45      -2.7764      2.00000
     46      -2.7018      2.00000
     47      -2.6171      2.00000
     48      -2.6051      2.00000
     49      -2.5271      2.00000
     50      -2.4062      2.00000
     51      -2.2768      2.00000
     52      -2.0088      2.00001
     53      -1.9474      2.00007
     54      -1.5133      2.04926
     55       0.7949     -0.00000
     56       1.8032     -0.00000
     57       2.1516     -0.00000
     58       2.2927     -0.00000
     59       2.3629     -0.00000
     60       2.5892     -0.00000
     61       2.8816     -0.00000
     62       3.3837     -0.00000
     63       3.9040     -0.00000
     64       3.9738     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3925      2.00000
      2     -13.3123      2.00000
      3     -13.1844      2.00000
      4     -13.1632      2.00000
      5     -12.8157      2.00000
      6     -12.2217      2.00000
      7      -9.2000      2.00000
      8      -9.1779      2.00000
      9      -9.1181      2.00000
     10      -9.1031      2.00000
     11      -9.0828      2.00000
     12      -9.0660      2.00000
     13      -9.0425      2.00000
     14      -9.0392      2.00000
     15      -9.0091      2.00000
     16      -8.9942      2.00000
     17      -8.9785      2.00000
     18      -8.9598      2.00000
     19      -8.8712      2.00000
     20      -8.8651      2.00000
     21      -8.8223      2.00000
     22      -8.8105      2.00000
     23      -8.7668      2.00000
     24      -8.7459      2.00000
     25      -8.7040      2.00000
     26      -8.6663      2.00000
     27      -8.5702      2.00000
     28      -8.5523      2.00000
     29      -8.4951      2.00000
     30      -8.4863      2.00000
     31      -8.3903      2.00000
     32      -8.3656      2.00000
     33      -8.3170      2.00000
     34      -8.2877      2.00000
     35      -8.2266      2.00000
     36      -8.0866      2.00000
     37      -5.2294      2.00000
     38      -5.1286      2.00000
     39      -5.0178      2.00000
     40      -4.8719      2.00000
     41      -4.6715      2.00000
     42      -4.5342      2.00000
     43      -3.4750      2.00000
     44      -3.3310      2.00000
     45      -2.9380      2.00000
     46      -2.8630      2.00000
     47      -2.7475      2.00000
     48      -2.6909      2.00000
     49      -2.6060      2.00000
     50      -2.5865      2.00000
     51      -2.4558      2.00000
     52      -2.3416      2.00000
     53      -2.1984      2.00000
     54      -1.5921      2.06432
     55       0.9634     -0.00000
     56       2.0974     -0.00000
     57       2.1930     -0.00000
     58       2.2814     -0.00000
     59       2.5703     -0.00000
     60       2.6366     -0.00000
     61       2.9743     -0.00000
     62       3.4090     -0.00000
     63       3.7426     -0.00000
     64       4.0419     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3525      2.00000
      2     -13.2766      2.00000
      3     -13.1565      2.00000
      4     -13.1347      2.00000
      5     -12.7873      2.00000
      6     -12.1919      2.00000
      7      -9.1592      2.00000
      8      -9.1404      2.00000
      9      -9.1268      2.00000
     10      -9.1137      2.00000
     11      -9.0847      2.00000
     12      -9.0604      2.00000
     13      -9.0343      2.00000
     14      -9.0051      2.00000
     15      -8.9837      2.00000
     16      -8.9759      2.00000
     17      -8.9708      2.00000
     18      -8.9583      2.00000
     19      -8.8466      2.00000
     20      -8.8055      2.00000
     21      -8.7963      2.00000
     22      -8.7868      2.00000
     23      -8.7517      2.00000
     24      -8.7430      2.00000
     25      -8.6883      2.00000
     26      -8.6383      2.00000
     27      -8.5667      2.00000
     28      -8.5377      2.00000
     29      -8.4448      2.00000
     30      -8.3893      2.00000
     31      -8.3638      2.00000
     32      -8.3213      2.00000
     33      -8.2827      2.00000
     34      -8.2175      2.00000
     35      -8.1953      2.00000
     36      -8.0620      2.00000
     37      -5.3832      2.00000
     38      -5.3441      2.00000
     39      -5.2992      2.00000
     40      -5.2450      2.00000
     41      -5.1561      2.00000
     42      -4.8669      2.00000
     43      -3.2716      2.00000
     44      -3.0623      2.00000
     45      -3.0218      2.00000
     46      -2.9473      2.00000
     47      -2.7790      2.00000
     48      -2.7472      2.00000
     49      -2.6771      2.00000
     50      -2.6536      2.00000
     51      -2.5183      2.00000
     52      -2.3838      2.00000
     53      -2.3773      2.00000
     54      -1.6340      2.04624
     55       0.9793     -0.00000
     56       1.9164     -0.00000
     57       2.1025     -0.00000
     58       2.2388     -0.00000
     59       2.4268     -0.00000
     60       2.4823     -0.00000
     61       3.1728     -0.00000
     62       3.2790     -0.00000
     63       3.6730     -0.00000
     64       3.9210     -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
-19.790   0.000  -0.000   0.019  -0.000 -19.771   0.000  -0.000
  0.000 -19.842   0.011   0.000  -0.016   0.000 -19.822   0.010
 -0.000   0.011 -19.866   0.000   0.004  -0.000   0.010 -19.845
  0.019   0.000   0.000 -19.848   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.788  -0.000  -0.016   0.004
-19.771   0.000  -0.000   0.018  -0.000 -19.735   0.000  -0.000
  0.000 -19.822   0.010   0.000  -0.016   0.000 -19.784   0.010
 -0.000   0.010 -19.845   0.000   0.004  -0.000   0.010 -19.806
  0.018   0.000   0.000 -19.828   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.770  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.009   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.018  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.029  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.019  -0.000  -0.035  -0.000  -0.043  -0.018
 -0.000   0.030  -0.050  -0.000  -0.002  -0.000   0.029  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.026  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.673   0.000  -0.000   1.016   0.000  -1.525  -0.000   0.000  -0.973  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.913   0.096   0.000   0.327  -0.000  -0.795  -0.080  -0.000  -0.308  -0.438   0.102  -0.087  -0.080  -0.000  -0.053
 -0.000   0.096   2.667   0.000   0.324   0.000  -0.080  -0.598  -0.000  -0.305   0.648  -0.107  -0.097   0.025  -0.000  -0.006
  1.016   0.000   0.000   3.867   0.000  -0.975  -0.000  -0.000  -1.733  -0.000  -0.000   0.000  -0.000  -0.000  -0.454   0.000
  0.000   0.327   0.324   0.000   4.711  -0.000  -0.307  -0.303  -0.000  -2.526  -0.144   0.100  -0.492  -0.210  -0.000   0.018
 -1.525  -0.000   0.000  -0.975  -0.000   1.379   0.000  -0.000   0.932   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.795  -0.080  -0.000  -0.307   0.000   0.680   0.065   0.000   0.289   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.080  -0.598  -0.000  -0.303  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.973  -0.000  -0.000  -1.733  -0.000   0.932   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.308  -0.305  -0.000  -2.526   0.000   0.289   0.285   0.000   2.343   0.136  -0.093   0.525   0.201   0.000  -0.089
 -0.000  -0.438   0.648  -0.000  -0.144   0.000   0.447  -0.670   0.000   0.136   2.640  -0.667  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.107   0.000   0.100  -0.000  -0.135   0.168  -0.000  -0.093  -0.667   0.211   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.492   0.000   0.145   0.125   0.000   0.525  -0.081   0.006   0.196   0.048   0.000  -0.040
 -0.000  -0.080   0.025  -0.000  -0.210   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.454  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.018  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.081   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.110   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0188: real time      0.0188
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0949: real time      0.0949
    STRESS:  cpu time      0.2387: real time      0.2398
    FORCOR:  cpu time      0.0072: real time      0.0072
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    6015.48152  5922.18776-10616.22901    -0.08329   -46.32717     0.01472
  Hartree  8769.37479  8708.47712 -6892.96666    -0.03790   -26.90299     0.00828
  E(xc)    -506.47019  -506.63950  -508.05500    -0.00022    -0.10894     0.00003
  Local  -15949.78653-15796.91027 16334.29749     0.11751    70.44953    -0.02266
  n-local   -78.02015   -78.82399   -81.45379    -0.00096     0.19124     0.00011
  augment    90.20040    89.83994    87.87801    -0.00004    -0.22296     0.00081
  Kinetic  1380.97770  1383.13175  1398.63868     0.00313     3.33597    -0.00051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.58986    -2.08460    -1.23768    -0.00177     0.41467     0.00080
  in kB      -5.16203    -6.76834    -4.01855    -0.00575     1.34636     0.00258
  external pressure =       -5.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.794E-02 -.407E+02 0.115E+04   -.773E-02 0.359E+02 -.114E+04   -.125E-02 0.388E+01 -.457E+01   0.265E-06 0.414E-02 0.608E-02
   -.119E-01 -.198E+01 0.176E+03   0.118E-01 0.147E+01 -.175E+03   -.382E-03 0.529E+00 -.878E+00   0.195E-04 0.243E-02 0.523E-02
   -.125E-01 0.685E+02 -.875E+03   0.123E-01 -.676E+02 0.876E+03   -.369E-04 -.931E+00 -.140E+01   -.310E-04 0.157E-01 -.455E-02
   -.576E-02 0.109E+02 0.843E+03   0.559E-02 -.887E+01 -.844E+03   -.557E-03 -.153E+01 0.135E+01   0.997E-06 -.792E-03 0.462E-02
   -.805E-02 -.998E+01 -.118E+03   0.815E-02 0.102E+02 0.117E+03   -.662E-03 -.209E+00 0.636E+00   0.724E-05 -.263E-02 0.263E-01
   -.141E-01 -.808E+02 -.108E+04   0.142E-01 0.784E+02 0.108E+04   -.547E-03 0.249E+01 0.180E+00   -.608E-04 -.143E-01 -.758E-02
   0.607E-02 0.324E+02 0.606E+03   -.634E-02 -.350E+02 -.610E+03   0.112E-03 0.290E+01 0.370E+01   -.226E-06 0.122E-03 0.269E-02
   0.896E-02 -.418E+01 0.101E+03   -.966E-02 0.394E+01 -.101E+03   0.262E-03 0.245E+00 0.966E+00   0.175E-05 0.621E-02 -.267E-02
   0.120E-01 -.530E+02 -.454E+03   -.129E-01 0.548E+02 0.454E+03   0.444E-03 -.180E+01 0.270E-01   0.538E-04 -.773E-02 -.108E-01
   -.755E-02 -.446E+01 0.406E+03   0.780E-02 0.454E+01 -.405E+03   0.448E-04 0.814E-01 -.132E+01   0.200E-06 -.500E-03 0.189E-02
   0.102E-01 0.113E+02 -.765E+02   -.109E-01 -.113E+02 0.771E+02   0.218E-03 0.522E-01 -.670E+00   -.194E-04 -.276E-02 0.128E-01
   0.115E-01 0.641E+02 -.667E+03   -.122E-01 -.665E+02 0.672E+03   0.112E-03 0.231E+01 -.546E+01   0.251E-04 -.502E-03 -.329E-02
 -----------------------------------------------------------------------------------------------
   -.327E-02 -.802E+01 0.742E+01   -.289E-13 0.426E-13 0.341E-12   -.224E-02 0.802E+01 -.744E+01   -.264E-05 -.564E-03 0.307E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000585     -0.895715      0.916569
      2.22720      5.11495      4.17187        -0.000064      0.023146     -0.043062
      0.12399      5.24172      7.87709         0.000096     -0.016308     -0.015013
      2.22726      1.70963      1.66682        -0.000267      0.480435     -0.300631
      0.12396      1.73830      5.29254        -0.000101     -0.003242     -0.032857
      2.22721      1.40309      8.43372        -0.000059      0.024252     -0.023281
      0.12405      2.55350      0.45258         0.000301      0.299978     -0.224785
      2.22730      2.55872      4.12173         0.000027      0.005964      0.055347
      0.12407      2.61402      7.74499        -0.000010     -0.017417      0.036812
      2.22726      5.97495      1.66682         0.000753      0.158073     -0.375885
      0.12406      5.99979      5.35294         0.000015     -0.027626     -0.006003
      2.22735      5.91398      9.13053        -0.000105     -0.031542      0.012789
 -----------------------------------------------------------------------------------
    total drift:                               -0.005517     -0.001032      0.011361


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.29680314 eV

  energy  without entropy=      -35.31688205  energy(sigma->0) =      -35.30349611
 
 d Force = 0.6026166E-03[-0.637E-04, 0.127E-02]  d Energy = 0.5104918E-03 0.921E-04
 d Force =-0.9060733E+01[-0.906E+01,-0.906E+01]  d Ewald  =-0.9060716E+01-0.170E-04


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


    POTLOK:  cpu time      0.0087: real time      0.0087


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


 stress matrix after NEB project (eV)
     -1.58986     -0.00177      0.00080
     -0.00177     -2.08460      0.41467
      0.00080      0.41467     -1.23768
  FORCES: max atom, RMS     0.055667    0.031380
  FORCE total and by dimension    0.108705    0.055347
  Stress total and by dimension    2.957869    2.084598


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


    WAVPRE:  cpu time      0.0020: real time      0.0135
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0435: real time      0.0435
     LOOP+:  cpu time      3.3206: real time      3.3819


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


    POTLOK:  cpu time      0.0072: real time      0.0077
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      0.5194: real time      0.5200
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0181: real time      0.0181
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.5474: real time      0.5486

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2862924E-03  (-0.1444330E+00)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7641061 magnetization 

 Broyden mixing:
  rms(total) = 0.22823E-01    rms(broyden)= 0.22821E-01
  rms(prec ) = 0.23196E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1326.54673326
  -Hartree energ DENC   =    -10590.03295447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66879974
  PAW double counting   =     10824.13447718   -10596.93824817
  entropy T*S    EENTRO =         0.02008966
  eigenvalues    EBANDS =      -801.30502628
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29651598 eV

  energy without entropy =      -35.31660564  energy(sigma->0) =      -35.30321253


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0201: real time      0.0205
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5601: real time      0.5638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0182: real time      0.0182
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6011: real time      0.6052

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.1049170E-02  (-0.1219901E-02)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7633932 magnetization 

 Broyden mixing:
  rms(total) = 0.91504E-02    rms(broyden)= 0.91496E-02
  rms(prec ) = 0.95665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7504
  0.7504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1326.54673326
  -Hartree energ DENC   =    -10590.02846338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66887671
  PAW double counting   =     10824.97396353   -10597.77930468
  entropy T*S    EENTRO =         0.02011151
  eigenvalues    EBANDS =      -801.30909520
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29756515 eV

  energy without entropy =      -35.31767666  energy(sigma->0) =      -35.30426899


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0083: real time      0.0201
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5782: real time      0.5786
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.6076: real time      0.6198

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.3795531E-04  (-0.2059952E-04)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7634942 magnetization 

 Broyden mixing:
  rms(total) = 0.69307E-02    rms(broyden)= 0.69307E-02
  rms(prec ) = 0.71649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2183
  1.2183  1.2183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1326.54673326
  -Hartree energ DENC   =    -10590.01328319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66882647
  PAW double counting   =     10824.75965803   -10597.56338665
  entropy T*S    EENTRO =         0.02014041
  eigenvalues    EBANDS =      -801.32582862
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29752719 eV

  energy without entropy =      -35.31766760  energy(sigma->0) =      -35.30424066


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0095: real time      0.0212
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      0.5401: real time      0.5418
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0183: real time      0.0183
    MIXING:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.5710: real time      0.5844

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2856285E-04  (-0.7758664E-05)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7634363 magnetization 

 Broyden mixing:
  rms(total) = 0.31677E-02    rms(broyden)= 0.31677E-02
  rms(prec ) = 0.32526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3842
  2.1983  1.1476  0.8069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1326.54673326
  -Hartree energ DENC   =    -10590.00379249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66893134
  PAW double counting   =     10824.28350089   -10597.08634414
  entropy T*S    EENTRO =         0.02018410
  eigenvalues    EBANDS =      -801.33632469
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29749863 eV

  energy without entropy =      -35.31768273  energy(sigma->0) =      -35.30422667


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0193: real time      0.0196
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      0.5338: real time      0.5356
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      0.5554: real time      0.5575

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.4200047E-07  (-0.4674118E-05)
 number of electron     107.9999928 magnetization 
 augmentation part       29.7634363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.65259501
  Ewald energy   TEWEN  =      1326.54673326
  -Hartree energ DENC   =    -10589.98738179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.66874411
  PAW double counting   =     10824.05098194   -10596.85315378
  entropy T*S    EENTRO =         0.02021012
  eigenvalues    EBANDS =      -801.35324553
  atomic energy  EATOM  =      9419.95701809
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.29749859 eV

  energy without entropy =      -35.31770871  energy(sigma->0) =      -35.30423529


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -42.4416       2 -42.1435       3 -41.8942       4 -41.7007       5 -42.0845
       6 -42.3597       7 -91.1350       8 -91.8710       9 -92.0902      10 -92.1369
      11 -91.9273      12 -91.5310
 
 
 
 E-fermi :  -1.3235     XC(G=0):  -6.2790     alpha+bet : -4.2771

 Fermi energy:        -1.3235310268

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5959      2.00000
      2     -13.4690      2.00000
      3     -13.3066      2.00000
      4     -13.1552      2.00000
      5     -12.8565      2.00000
      6     -12.3208      2.00000
      7      -9.3078      2.00000
      8      -9.2936      2.00000
      9      -9.2068      2.00000
     10      -9.1527      2.00000
     11      -9.1157      2.00000
     12      -9.0952      2.00000
     13      -9.0882      2.00000
     14      -9.0590      2.00000
     15      -9.0428      2.00000
     16      -9.0273      2.00000
     17      -9.0252      2.00000
     18      -9.0137      2.00000
     19      -8.9400      2.00000
     20      -8.9111      2.00000
     21      -8.8685      2.00000
     22      -8.7831      2.00000
     23      -8.7675      2.00000
     24      -8.7546      2.00000
     25      -8.7415      2.00000
     26      -8.7027      2.00000
     27      -8.6673      2.00000
     28      -8.5659      2.00000
     29      -8.5404      2.00000
     30      -8.4926      2.00000
     31      -8.4249      2.00000
     32      -8.3877      2.00000
     33      -8.3279      2.00000
     34      -8.3061      2.00000
     35      -8.1863      2.00000
     36      -8.1474      2.00000
     37      -5.5359      2.00000
     38      -5.1048      2.00000
     39      -5.0124      2.00000
     40      -4.2992      2.00000
     41      -4.0724      2.00000
     42      -3.5538      2.00000
     43      -3.1501      2.00000
     44      -3.0195      2.00000
     45      -2.7788      2.00000
     46      -2.4292      2.00000
     47      -2.3336      2.00000
     48      -2.1352      2.00000
     49      -2.0224      2.00001
     50      -1.9299      2.00016
     51      -1.7335      2.01357
     52      -1.5750      2.07061
     53      -1.5259      2.05266
     54      -1.3328      1.07800
     55      -0.3233     -0.00000
     56       0.4967     -0.00000
     57       1.4886     -0.00000
     58       1.7085     -0.00000
     59       2.2615     -0.00000
     60       2.3989     -0.00000
     61       2.9071     -0.00000
     62       3.2478     -0.00000
     63       3.7641     -0.00000
     64       4.1878      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5421      2.00000
      2     -13.4314      2.00000
      3     -13.2724      2.00000
      4     -13.1392      2.00000
      5     -12.8369      2.00000
      6     -12.2947      2.00000
      7      -9.2818      2.00000
      8      -9.2655      2.00000
      9      -9.1685      2.00000
     10      -9.1168      2.00000
     11      -9.0962      2.00000
     12      -9.0832      2.00000
     13      -9.0696      2.00000
     14      -9.0465      2.00000
     15      -9.0381      2.00000
     16      -9.0360      2.00000
     17      -9.0176      2.00000
     18      -9.0047      2.00000
     19      -8.9419      2.00000
     20      -8.8744      2.00000
     21      -8.8487      2.00000
     22      -8.7883      2.00000
     23      -8.7665      2.00000
     24      -8.7602      2.00000
     25      -8.7224      2.00000
     26      -8.6991      2.00000
     27      -8.6619      2.00000
     28      -8.5541      2.00000
     29      -8.5313      2.00000
     30      -8.5166      2.00000
     31      -8.3780      2.00000
     32      -8.3579      2.00000
     33      -8.3231      2.00000
     34      -8.2712      2.00000
     35      -8.1592      2.00000
     36      -8.1049      2.00000
     37      -5.4210      2.00000
     38      -5.0271      2.00000
     39      -4.9536      2.00000
     40      -4.3467      2.00000
     41      -4.0591      2.00000
     42      -3.6393      2.00000
     43      -3.6139      2.00000
     44      -3.3163      2.00000
     45      -3.1400      2.00000
     46      -3.0731      2.00000
     47      -2.6336      2.00000
     48      -2.4720      2.00000
     49      -2.3195      2.00000
     50      -2.0571      2.00000
     51      -1.9674      2.00005
     52      -1.8624      2.00093
     53      -1.7940      2.00437
     54      -1.4800      1.97076
     55       0.2249     -0.00000
     56       0.9802     -0.00000
     57       1.8720     -0.00000
     58       2.2666     -0.00000
     59       2.8150     -0.00000
     60       2.9554     -0.00000
     61       3.0878     -0.00000
     62       3.4606     -0.00000
     63       3.8121     -0.00000
     64       4.1632      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4281      2.00000
      2     -13.3576      2.00000
      3     -13.1977      2.00000
      4     -13.1171      2.00000
      5     -12.7978      2.00000
      6     -12.2423      2.00000
      7      -9.2059      2.00000
      8      -9.1898      2.00000
      9      -9.1109      2.00000
     10      -9.0971      2.00000
     11      -9.0888      2.00000
     12      -9.0552      2.00000
     13      -9.0415      2.00000
     14      -9.0339      2.00000
     15      -9.0216      2.00000
     16      -9.0054      2.00000
     17      -8.9761      2.00000
     18      -8.9370      2.00000
     19      -8.9145      2.00000
     20      -8.8454      2.00000
     21      -8.8231      2.00000
     22      -8.7895      2.00000
     23      -8.7681      2.00000
     24      -8.7205      2.00000
     25      -8.7006      2.00000
     26      -8.6794      2.00000
     27      -8.5932      2.00000
     28      -8.5660      2.00000
     29      -8.5161      2.00000
     30      -8.4505      2.00000
     31      -8.3696      2.00000
     32      -8.3262      2.00000
     33      -8.2478      2.00000
     34      -8.1734      2.00000
     35      -8.1274      2.00000
     36      -8.0626      2.00000
     37      -5.2370      2.00000
     38      -5.1085      2.00000
     39      -4.9295      2.00000
     40      -4.7338      2.00000
     41      -4.4129      2.00000
     42      -4.1264      2.00000
     43      -3.9717      2.00000
     44      -3.8011      2.00000
     45      -3.6341      2.00000
     46      -3.3236      2.00000
     47      -3.1942      2.00000
     48      -2.8021      2.00000
     49      -2.7017      2.00000
     50      -2.4770      2.00000
     51      -2.3121      2.00000
     52      -2.1656      2.00000
     53      -2.0898      2.00000
     54      -1.5685      2.07092
     55       0.7178     -0.00000
     56       1.7527     -0.00000
     57       2.1263     -0.00000
     58       2.6179     -0.00000
     59       2.7581     -0.00000
     60       3.0075     -0.00000
     61       3.1637     -0.00000
     62       3.6515     -0.00000
     63       3.9757     -0.00000
     64       4.2906      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3654      2.00000
      2     -13.3232      2.00000
      3     -13.1421      2.00000
      4     -13.1268      2.00000
      5     -12.7782      2.00000
      6     -12.2159      2.00000
      7      -9.1526      2.00000
      8      -9.1422      2.00000
      9      -9.1151      2.00000
     10      -9.1101      2.00000
     11      -9.0785      2.00000
     12      -9.0618      2.00000
     13      -9.0374      2.00000
     14      -9.0142      2.00000
     15      -8.9910      2.00000
     16      -8.9893      2.00000
     17      -8.9374      2.00000
     18      -8.9142      2.00000
     19      -8.8800      2.00000
     20      -8.8575      2.00000
     21      -8.7998      2.00000
     22      -8.7598      2.00000
     23      -8.7429      2.00000
     24      -8.7418      2.00000
     25      -8.6585      2.00000
     26      -8.6154      2.00000
     27      -8.5814      2.00000
     28      -8.5720      2.00000
     29      -8.4370      2.00000
     30      -8.3862      2.00000
     31      -8.3849      2.00000
     32      -8.2683      2.00000
     33      -8.2155      2.00000
     34      -8.2097      2.00000
     35      -8.1204      2.00000
     36      -8.0697      2.00000
     37      -5.2737      2.00000
     38      -5.2649      2.00000
     39      -5.1009      2.00000
     40      -4.9787      2.00000
     41      -4.5941      2.00000
     42      -4.4572      2.00000
     43      -4.0235      2.00000
     44      -3.8085      2.00000
     45      -3.6071      2.00000
     46      -3.5208      2.00000
     47      -3.0783      2.00000
     48      -2.9432      2.00000
     49      -2.8354      2.00000
     50      -2.7219      2.00000
     51      -2.4482      2.00000
     52      -2.4340      2.00000
     53      -2.2271      2.00000
     54      -1.6124      2.06008
     55       0.8522     -0.00000
     56       2.1368     -0.00000
     57       2.3044     -0.00000
     58       2.3704     -0.00000
     59       2.7052     -0.00000
     60       2.8526     -0.00000
     61       3.0685     -0.00000
     62       3.6280     -0.00000
     63       4.1199     -0.00000
     64       4.4006      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5556      2.00000
      2     -13.4515      2.00000
      3     -13.2946      2.00000
      4     -13.1901      2.00000
      5     -12.8706      2.00000
      6     -12.3217      2.00000
      7      -9.2975      2.00000
      8      -9.2929      2.00000
      9      -9.2086      2.00000
     10      -9.1542      2.00000
     11      -9.1009      2.00000
     12      -9.0901      2.00000
     13      -9.0802      2.00000
     14      -9.0583      2.00000
     15      -9.0410      2.00000
     16      -9.0275      2.00000
     17      -9.0261      2.00000
     18      -9.0149      2.00000
     19      -8.9494      2.00000
     20      -8.9356      2.00000
     21      -8.8751      2.00000
     22      -8.7788      2.00000
     23      -8.7663      2.00000
     24      -8.7449      2.00000
     25      -8.7382      2.00000
     26      -8.7192      2.00000
     27      -8.6772      2.00000
     28      -8.5688      2.00000
     29      -8.5435      2.00000
     30      -8.5019      2.00000
     31      -8.4690      2.00000
     32      -8.4241      2.00000
     33      -8.3837      2.00000
     34      -8.3080      2.00000
     35      -8.2962      2.00000
     36      -8.2018      2.00000
     37      -5.2162      2.00000
     38      -4.9862      2.00000
     39      -4.8452      2.00000
     40      -4.4327      2.00000
     41      -3.7615      2.00000
     42      -3.3923      2.00000
     43      -3.1396      2.00000
     44      -3.0166      2.00000
     45      -2.6903      2.00000
     46      -2.6729      2.00000
     47      -2.3578      2.00000
     48      -2.2735      2.00000
     49      -2.1635      2.00000
     50      -2.0242      2.00001
     51      -1.8660      2.00085
     52      -1.7021      2.02226
     53      -1.5248      2.05150
     54      -1.4283      1.76593
     55       0.2235     -0.00000
     56       0.8433     -0.00000
     57       1.5002     -0.00000
     58       1.7432     -0.00000
     59       2.1954     -0.00000
     60       2.3245     -0.00000
     61       2.8800     -0.00000
     62       3.0608     -0.00000
     63       3.9960     -0.00000
     64       4.0847     -0.00000

 k-point     6 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5072      2.00000
      2     -13.4160      2.00000
      3     -13.2625      2.00000
      4     -13.1692      2.00000
      5     -12.8467      2.00000
      6     -12.2936      2.00000
      7      -9.2733      2.00000
      8      -9.2653      2.00000
      9      -9.1703      2.00000
     10      -9.1137      2.00000
     11      -9.0923      2.00000
     12      -9.0848      2.00000
     13      -9.0590      2.00000
     14      -9.0455      2.00000
     15      -9.0393      2.00000
     16      -9.0301      2.00000
     17      -9.0156      2.00000
     18      -9.0014      2.00000
     19      -8.9478      2.00000
     20      -8.8966      2.00000
     21      -8.8635      2.00000
     22      -8.7881      2.00000
     23      -8.7716      2.00000
     24      -8.7404      2.00000
     25      -8.7310      2.00000
     26      -8.7176      2.00000
     27      -8.6435      2.00000
     28      -8.5569      2.00000
     29      -8.5384      2.00000
     30      -8.5227      2.00000
     31      -8.4132      2.00000
     32      -8.3709      2.00000
     33      -8.3528      2.00000
     34      -8.3247      2.00000
     35      -8.2609      2.00000
     36      -8.1501      2.00000
     37      -5.1610      2.00000
     38      -4.9684      2.00000
     39      -4.8186      2.00000
     40      -4.4865      2.00000
     41      -3.9809      2.00000
     42      -3.4743      2.00000
     43      -3.3933      2.00000
     44      -3.2930      2.00000
     45      -3.1425      2.00000
     46      -2.9537      2.00000
     47      -2.8255      2.00000
     48      -2.5659      2.00000
     49      -2.3190      2.00000
     50      -2.0864      2.00000
     51      -2.0499      2.00000
     52      -1.9455      2.00010
     53      -1.8455      2.00140
     54      -1.5167      2.04241
     55       0.5220     -0.00000
     56       1.2819     -0.00000
     57       1.9072     -0.00000
     58       2.2876     -0.00000
     59       2.6136     -0.00000
     60       2.7956     -0.00000
     61       3.0525     -0.00000
     62       3.4918     -0.00000
     63       4.0377     -0.00000
     64       4.1510      0.00000

 k-point     7 :       0.1667   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5072      2.00000
      2     -13.4160      2.00000
      3     -13.2625      2.00000
      4     -13.1692      2.00000
      5     -12.8467      2.00000
      6     -12.2936      2.00000
      7      -9.2733      2.00000
      8      -9.2653      2.00000
      9      -9.1703      2.00000
     10      -9.1137      2.00000
     11      -9.0922      2.00000
     12      -9.0848      2.00000
     13      -9.0590      2.00000
     14      -9.0455      2.00000
     15      -9.0393      2.00000
     16      -9.0301      2.00000
     17      -9.0156      2.00000
     18      -9.0015      2.00000
     19      -8.9478      2.00000
     20      -8.8966      2.00000
     21      -8.8635      2.00000
     22      -8.7881      2.00000
     23      -8.7716      2.00000
     24      -8.7404      2.00000
     25      -8.7310      2.00000
     26      -8.7176      2.00000
     27      -8.6435      2.00000
     28      -8.5569      2.00000
     29      -8.5384      2.00000
     30      -8.5227      2.00000
     31      -8.4131      2.00000
     32      -8.3709      2.00000
     33      -8.3528      2.00000
     34      -8.3247      2.00000
     35      -8.2609      2.00000
     36      -8.1501      2.00000
     37      -5.1610      2.00000
     38      -4.9683      2.00000
     39      -4.8186      2.00000
     40      -4.4865      2.00000
     41      -3.9809      2.00000
     42      -3.4743      2.00000
     43      -3.3933      2.00000
     44      -3.2931      2.00000
     45      -3.1425      2.00000
     46      -2.9537      2.00000
     47      -2.8256      2.00000
     48      -2.5660      2.00000
     49      -2.3189      2.00000
     50      -2.0863      2.00000
     51      -2.0499      2.00000
     52      -1.9455      2.00010
     53      -1.8455      2.00140
     54      -1.5167      2.04242
     55       0.5220     -0.00000
     56       1.2819     -0.00000
     57       1.9072     -0.00000
     58       2.2876     -0.00000
     59       2.6135     -0.00000
     60       2.7956     -0.00000
     61       3.0525     -0.00000
     62       3.4918     -0.00000
     63       4.0376     -0.00000
     64       4.1510      0.00000

 k-point     8 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4069      2.00000
      2     -13.3453      2.00000
      3     -13.1933      2.00000
      4     -13.1345      2.00000
      5     -12.7988      2.00000
      6     -12.2374      2.00000
      7      -9.1987      2.00000
      8      -9.1906      2.00000
      9      -9.1127      2.00000
     10      -9.1030      2.00000
     11      -9.0939      2.00000
     12      -9.0538      2.00000
     13      -9.0499      2.00000
     14      -9.0302      2.00000
     15      -9.0224      2.00000
     16      -8.9991      2.00000
     17      -8.9823      2.00000
     18      -8.9310      2.00000
     19      -8.9112      2.00000
     20      -8.8453      2.00000
     21      -8.8270      2.00000
     22      -8.7923      2.00000
     23      -8.7623      2.00000
     24      -8.7451      2.00000
     25      -8.6930      2.00000
     26      -8.6802      2.00000
     27      -8.5785      2.00000
     28      -8.5635      2.00000
     29      -8.5180      2.00000
     30      -8.4435      2.00000
     31      -8.3747      2.00000
     32      -8.3311      2.00000
     33      -8.2909      2.00000
     34      -8.2304      2.00000
     35      -8.1936      2.00000
     36      -8.0822      2.00000
     37      -5.2134      2.00000
     38      -5.1642      2.00000
     39      -4.9131      2.00000
     40      -4.8808      2.00000
     41      -4.6159      2.00000
     42      -4.2183      2.00000
     43      -3.7282      2.00000
     44      -3.5863      2.00000
     45      -3.4069      2.00000
     46      -3.0752      2.00000
     47      -2.9746      2.00000
     48      -2.8857      2.00000
     49      -2.5848      2.00000
     50      -2.3904      2.00000
     51      -2.3068      2.00000
     52      -2.2562      2.00000
     53      -2.1442      2.00000
     54      -1.5805      2.06990
     55       0.7976     -0.00000
     56       1.7978     -0.00000
     57       1.9974     -0.00000
     58       2.5974     -0.00000
     59       2.7609     -0.00000
     60       2.9350     -0.00000
     61       3.1349     -0.00000
     62       3.8545     -0.00000
     63       3.9447     -0.00000
     64       4.0516     -0.00000

 k-point     9 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4069      2.00000
      2     -13.3453      2.00000
      3     -13.1932      2.00000
      4     -13.1345      2.00000
      5     -12.7988      2.00000
      6     -12.2374      2.00000
      7      -9.1987      2.00000
      8      -9.1906      2.00000
      9      -9.1127      2.00000
     10      -9.1030      2.00000
     11      -9.0939      2.00000
     12      -9.0538      2.00000
     13      -9.0499      2.00000
     14      -9.0302      2.00000
     15      -9.0224      2.00000
     16      -8.9991      2.00000
     17      -8.9823      2.00000
     18      -8.9310      2.00000
     19      -8.9112      2.00000
     20      -8.8453      2.00000
     21      -8.8270      2.00000
     22      -8.7922      2.00000
     23      -8.7623      2.00000
     24      -8.7451      2.00000
     25      -8.6930      2.00000
     26      -8.6802      2.00000
     27      -8.5785      2.00000
     28      -8.5635      2.00000
     29      -8.5180      2.00000
     30      -8.4435      2.00000
     31      -8.3747      2.00000
     32      -8.3311      2.00000
     33      -8.2909      2.00000
     34      -8.2304      2.00000
     35      -8.1936      2.00000
     36      -8.0822      2.00000
     37      -5.2132      2.00000
     38      -5.1641      2.00000
     39      -4.9131      2.00000
     40      -4.8809      2.00000
     41      -4.6159      2.00000
     42      -4.2184      2.00000
     43      -3.7283      2.00000
     44      -3.5864      2.00000
     45      -3.4069      2.00000
     46      -3.0752      2.00000
     47      -2.9746      2.00000
     48      -2.8857      2.00000
     49      -2.5848      2.00000
     50      -2.3903      2.00000
     51      -2.3068      2.00000
     52      -2.2562      2.00000
     53      -2.1442      2.00000
     54      -1.5805      2.06990
     55       0.7977     -0.00000
     56       1.7979     -0.00000
     57       1.9974     -0.00000
     58       2.5974     -0.00000
     59       2.7609     -0.00000
     60       2.9349     -0.00000
     61       3.1349     -0.00000
     62       3.8545     -0.00000
     63       3.9447     -0.00000
     64       4.0516     -0.00000

 k-point    10 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.3546      2.00000
      2     -13.3105      2.00000
      3     -13.1467      2.00000
      4     -13.1305      2.00000
      5     -12.7747      2.00000
      6     -12.2093      2.00000
      7      -9.1510      2.00000
      8      -9.1411      2.00000
      9      -9.1213      2.00000
     10      -9.1212      2.00000
     11      -9.0881      2.00000
     12      -9.0546      2.00000
     13      -9.0434      2.00000
     14      -8.9957      2.00000
     15      -8.9922      2.00000
     16      -8.9911      2.00000
     17      -8.9580      2.00000
     18      -8.9349      2.00000
     19      -8.8586      2.00000
     20      -8.8376      2.00000
     21      -8.8024      2.00000
     22      -8.7601      2.00000
     23      -8.7507      2.00000
     24      -8.7396      2.00000
     25      -8.6721      2.00000
     26      -8.6277      2.00000
     27      -8.5695      2.00000
     28      -8.5565      2.00000
     29      -8.4364      2.00000
     30      -8.3904      2.00000
     31      -8.3817      2.00000
     32      -8.2737      2.00000
     33      -8.2604      2.00000
     34      -8.2173      2.00000
     35      -8.1554      2.00000
     36      -8.0716      2.00000
     37      -5.3794      2.00000
     38      -5.3553      2.00000
     39      -5.1723      2.00000
     40      -5.1058      2.00000
     41      -4.9112      2.00000
     42      -4.6812      2.00000
     43      -3.5096      2.00000
     44      -3.5014      2.00000
     45      -3.3685      2.00000
     46      -3.3661      2.00000
     47      -2.9059      2.00000
     48      -2.7295      2.00000
     49      -2.6352      2.00000
     50      -2.6099      2.00000
     51      -2.5570      2.00000
     52      -2.4806      2.00000
     53      -2.2773      2.00000
     54      -1.6107      2.06077
     55       0.8645     -0.00000
     56       1.8434     -0.00000
     57       2.1311     -0.00000
     58       2.3092     -0.00000
     59       2.6423     -0.00000
     60       2.8765     -0.00000
     61       3.2720     -0.00000
     62       3.7382     -0.00000
     63       3.9400     -0.00000
     64       4.0131     -0.00000

 k-point    11 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.5034      2.00000
      2     -13.4365      2.00000
      3     -13.2656      2.00000
      4     -13.2503      2.00000
      5     -12.8856      2.00000
      6     -12.3227      2.00000
      7      -9.2925      2.00000
      8      -9.2863      2.00000
      9      -9.2102      2.00000
     10      -9.1500      2.00000
     11      -9.1002      2.00000
     12      -9.0928      2.00000
     13      -9.0582      2.00000
     14      -9.0475      2.00000
     15      -9.0332      2.00000
     16      -9.0314      2.00000
     17      -9.0150      2.00000
     18      -9.0138      2.00000
     19      -8.9699      2.00000
     20      -8.9607      2.00000
     21      -8.8462      2.00000
     22      -8.8183      2.00000
     23      -8.7711      2.00000
     24      -8.7708      2.00000
     25      -8.7411      2.00000
     26      -8.7160      2.00000
     27      -8.6895      2.00000
     28      -8.5617      2.00000
     29      -8.5484      2.00000
     30      -8.5467      2.00000
     31      -8.5107      2.00000
     32      -8.4830      2.00000
     33      -8.4134      2.00000
     34      -8.3335      2.00000
     35      -8.3099      2.00000
     36      -8.2511      2.00000
     37      -5.1039      2.00000
     38      -4.9042      2.00000
     39      -4.3972      2.00000
     40      -4.0806      2.00000
     41      -3.8478      2.00000
     42      -3.7782      2.00000
     43      -2.7575      2.00000
     44      -2.7286      2.00000
     45      -2.7203      2.00000
     46      -2.6723      2.00000
     47      -2.5830      2.00000
     48      -2.3875      2.00000
     49      -2.3389      2.00000
     50      -2.2532      2.00000
     51      -1.8906      2.00046
     52      -1.8630      2.00092
     53      -1.5428      2.06490
     54      -1.5115      2.03536
     55       0.5741     -0.00000
     56       1.3418     -0.00000
     57       1.7679     -0.00000
     58       1.8055     -0.00000
     59       1.9961     -0.00000
     60       2.2019     -0.00000
     61       2.8443     -0.00000
     62       3.0108     -0.00000
     63       3.7664     -0.00000
     64       3.8470     -0.00000

 k-point    12 :       0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.4637      2.00000
      2     -13.4016      2.00000
      3     -13.2370      2.00000
      4     -13.2215      2.00000
      5     -12.8570      2.00000
      6     -12.2925      2.00000
      7      -9.2653      2.00000
      8      -9.2648      2.00000
      9      -9.1719      2.00000
     10      -9.1037      2.00000
     11      -9.0910      2.00000
     12      -9.0813      2.00000
     13      -9.0631      2.00000
     14      -9.0447      2.00000
     15      -9.0390      2.00000
     16      -9.0299      2.00000
     17      -9.0021      2.00000
     18      -8.9763      2.00000
     19      -8.9567      2.00000
     20      -8.9295      2.00000
     21      -8.8448      2.00000
     22      -8.8355      2.00000
     23      -8.7795      2.00000
     24      -8.7436      2.00000
     25      -8.7217      2.00000
     26      -8.7110      2.00000
     27      -8.6456      2.00000
     28      -8.5601      2.00000
     29      -8.5518      2.00000
     30      -8.5237      2.00000
     31      -8.4870      2.00000
     32      -8.4287      2.00000
     33      -8.3807      2.00000
     34      -8.3327      2.00000
     35      -8.2949      2.00000
     36      -8.1935      2.00000
     37      -5.0905      2.00000
     38      -4.9070      2.00000
     39      -4.5299      2.00000
     40      -4.2197      2.00000
     41      -4.0525      2.00000
     42      -3.9442      2.00000
     43      -3.2121      2.00000
     44      -3.1646      2.00000
     45      -2.7780      2.00000
     46      -2.7006      2.00000
     47      -2.6127      2.00000
     48      -2.6058      2.00000
     49      -2.5225      2.00000
     50      -2.4036      2.00000
     51      -2.2781      2.00000
     52      -2.0173      2.00001
     53      -1.9404      2.00012
     54      -1.5222      2.04881
     55       0.7815     -0.00000
     56       1.8151     -0.00000
     57       2.1549     -0.00000
     58       2.2957     -0.00000
     59       2.3696     -0.00000
     60       2.5815     -0.00000
     61       2.8910     -0.00000
     62       3.3730     -0.00000
     63       3.9071     -0.00000
     64       3.9649     -0.00000

 k-point    13 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3835      2.00000
      2     -13.3317      2.00000
      3     -13.1804      2.00000
      4     -13.1637      2.00000
      5     -12.7998      2.00000
      6     -12.2325      2.00000
      7      -9.1919      2.00000
      8      -9.1917      2.00000
      9      -9.1167      2.00000
     10      -9.1092      2.00000
     11      -9.0965      2.00000
     12      -9.0567      2.00000
     13      -9.0526      2.00000
     14      -9.0312      2.00000
     15      -9.0224      2.00000
     16      -8.9893      2.00000
     17      -8.9751      2.00000
     18      -8.9562      2.00000
     19      -8.8708      2.00000
     20      -8.8633      2.00000
     21      -8.8247      2.00000
     22      -8.8082      2.00000
     23      -8.7661      2.00000
     24      -8.7439      2.00000
     25      -8.7005      2.00000
     26      -8.6654      2.00000
     27      -8.5637      2.00000
     28      -8.5469      2.00000
     29      -8.4920      2.00000
     30      -8.4813      2.00000
     31      -8.3960      2.00000
     32      -8.3693      2.00000
     33      -8.3254      2.00000
     34      -8.2932      2.00000
     35      -8.2224      2.00000
     36      -8.0938      2.00000
     37      -5.2328      2.00000
     38      -5.1260      2.00000
     39      -5.0162      2.00000
     40      -4.8736      2.00000
     41      -4.6750      2.00000
     42      -4.5392      2.00000
     43      -3.4826      2.00000
     44      -3.3260      2.00000
     45      -2.9390      2.00000
     46      -2.8619      2.00000
     47      -2.7401      2.00000
     48      -2.6883      2.00000
     49      -2.6065      2.00000
     50      -2.5793      2.00000
     51      -2.4611      2.00000
     52      -2.3522      2.00000
     53      -2.1896      2.00000
     54      -1.6024      2.06394
     55       0.9506     -0.00000
     56       2.1008     -0.00000
     57       2.2085     -0.00000
     58       2.2796     -0.00000
     59       2.5747     -0.00000
     60       2.6359     -0.00000
     61       2.9793     -0.00000
     62       3.3968     -0.00000
     63       3.7497     -0.00000
     64       4.0445     -0.00000

 k-point    14 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.3431      2.00000
      2     -13.2967      2.00000
      3     -13.1524      2.00000
      4     -13.1347      2.00000
      5     -12.7712      2.00000
      6     -12.2027      2.00000
      7      -9.1502      2.00000
      8      -9.1407      2.00000
      9      -9.1318      2.00000
     10      -9.1274      2.00000
     11      -9.0980      2.00000
     12      -9.0526      2.00000
     13      -9.0435      2.00000
     14      -8.9976      2.00000
     15      -8.9969      2.00000
     16      -8.9737      2.00000
     17      -8.9623      2.00000
     18      -8.9567      2.00000
     19      -8.8464      2.00000
     20      -8.7992      2.00000
     21      -8.7949      2.00000
     22      -8.7883      2.00000
     23      -8.7572      2.00000
     24      -8.7387      2.00000
     25      -8.6851      2.00000
     26      -8.6363      2.00000
     27      -8.5608      2.00000
     28      -8.5310      2.00000
     29      -8.4381      2.00000
     30      -8.3971      2.00000
     31      -8.3702      2.00000
     32      -8.3181      2.00000
     33      -8.2913      2.00000
     34      -8.2110      2.00000
     35      -8.1995      2.00000
     36      -8.0709      2.00000
     37      -5.3862      2.00000
     38      -5.3412      2.00000
     39      -5.2996      2.00000
     40      -5.2432      2.00000
     41      -5.1627      2.00000
     42      -4.8737      2.00000
     43      -3.2862      2.00000
     44      -3.0630      2.00000
     45      -3.0139      2.00000
     46      -2.9438      2.00000
     47      -2.7731      2.00000
     48      -2.7451      2.00000
     49      -2.6713      2.00000
     50      -2.6425      2.00000
     51      -2.5299      2.00000
     52      -2.3883      2.00000
     53      -2.3752      2.00000
     54      -1.6447      2.04557
     55       0.9667     -0.00000
     56       1.9192     -0.00000
     57       2.1110     -0.00000
     58       2.2434     -0.00000
     59       2.4350     -0.00000
     60       2.4784     -0.00000
     61       3.1808     -0.00000
     62       3.2671     -0.00000
     63       3.6784     -0.00000
     64       3.9091     -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
-19.798   0.000  -0.000   0.019  -0.000 -19.779   0.000  -0.000
  0.000 -19.850   0.011   0.000  -0.016   0.000 -19.830   0.010
 -0.000   0.011 -19.874   0.000   0.004  -0.000   0.010 -19.853
  0.019   0.000   0.000 -19.856   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.797  -0.000  -0.016   0.004
-19.779   0.000  -0.000   0.018  -0.000 -19.742   0.000  -0.000
  0.000 -19.830   0.010   0.000  -0.016   0.000 -19.792   0.010
 -0.000   0.010 -19.853   0.000   0.004  -0.000   0.010 -19.814
  0.018   0.000   0.000 -19.836   0.000   0.018   0.000   0.000
 -0.000  -0.016   0.004   0.000 -19.778  -0.000  -0.015   0.004
  0.000  -0.003   0.006   0.000   0.001   0.000  -0.003   0.006
  0.000  -0.005   0.009   0.000   0.002   0.000  -0.004   0.009
 -0.000  -0.041  -0.018  -0.000  -0.034  -0.000  -0.040  -0.017
 -0.000   0.029  -0.047  -0.000  -0.002  -0.000   0.028  -0.045
  0.025  -0.000   0.000  -0.045  -0.000   0.025  -0.000   0.000
 -0.000  -0.044  -0.019  -0.000  -0.035  -0.000  -0.042  -0.018
 -0.000   0.031  -0.050  -0.000  -0.002  -0.000   0.030  -0.048
  0.027  -0.000   0.000  -0.047  -0.000   0.027  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.674   0.000  -0.000   1.018   0.000  -1.526  -0.000   0.000  -0.974  -0.000  -0.000   0.000  -0.000  -0.000  -0.399  -0.000
  0.000   2.914   0.096   0.000   0.328  -0.000  -0.796  -0.079  -0.000  -0.308  -0.438   0.102  -0.087  -0.080  -0.000  -0.053
 -0.000   0.096   2.667   0.000   0.324   0.000  -0.079  -0.598  -0.000  -0.304   0.649  -0.108  -0.097   0.025  -0.000  -0.006
  1.018   0.000   0.000   3.868   0.000  -0.976  -0.000  -0.000  -1.733  -0.000  -0.000   0.000  -0.000  -0.000  -0.455   0.000
  0.000   0.328   0.324   0.000   4.711  -0.000  -0.308  -0.303  -0.000  -2.525  -0.144   0.100  -0.491  -0.210  -0.000   0.017
 -1.526  -0.000   0.000  -0.976  -0.000   1.380   0.000  -0.000   0.933   0.000   0.000  -0.000   0.000   0.000   0.337  -0.000
 -0.000  -0.796  -0.079  -0.000  -0.308   0.000   0.680   0.065   0.000   0.290   0.447  -0.135   0.145   0.033   0.000  -0.016
  0.000  -0.079  -0.598  -0.000  -0.303  -0.000   0.065   0.528   0.000   0.285  -0.670   0.168   0.125   0.044  -0.000  -0.028
 -0.974  -0.000  -0.000  -1.733  -0.000   0.933   0.000   0.000   1.602   0.000   0.000  -0.000   0.000   0.000   0.501  -0.000
 -0.000  -0.308  -0.304  -0.000  -2.525   0.000   0.290   0.285   0.000   2.342   0.136  -0.093   0.525   0.201   0.000  -0.089
 -0.000  -0.438   0.649  -0.000  -0.144   0.000   0.447  -0.670   0.000   0.136   2.641  -0.668  -0.081   0.222   0.000   0.036
  0.000   0.102  -0.108   0.000   0.100  -0.000  -0.135   0.168  -0.000  -0.093  -0.668   0.212   0.006  -0.069  -0.000  -0.007
 -0.000  -0.087  -0.097  -0.000  -0.491   0.000   0.145   0.125   0.000   0.525  -0.081   0.006   0.196   0.048   0.000  -0.040
 -0.000  -0.080   0.025  -0.000  -0.210   0.000   0.033   0.044   0.000   0.201   0.222  -0.069   0.048   0.081   0.000  -0.008
 -0.399  -0.000  -0.000  -0.455  -0.000   0.337   0.000  -0.000   0.501   0.000   0.000  -0.000   0.000   0.000   0.214  -0.000
 -0.000  -0.053  -0.006   0.000   0.017  -0.000  -0.016  -0.028  -0.000  -0.089   0.036  -0.007  -0.040  -0.008  -0.000   0.014
  0.000   0.072  -0.080   0.000   0.033  -0.000  -0.022   0.006  -0.000  -0.039  -0.088   0.023  -0.008  -0.021  -0.000   0.001
  0.110   0.000   0.000   0.019   0.000  -0.071  -0.000   0.000  -0.099  -0.000  -0.000   0.000  -0.000  -0.000  -0.046   0.000


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


    CHARGE:  cpu time      0.0187: real time      0.0187
    FORLOC:  cpu time      0.0005: real time      0.0005
    FORNL :  cpu time      0.0950: real time      0.0951
    STRESS:  cpu time      0.2320: real time      0.2322
    FORCOR:  cpu time      0.0073: real time      0.0073
    FORHAR:  cpu time      0.0018: real time      0.0018
    MIXING:  cpu time      0.0003: real time      0.0003
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.65260   276.65260   276.65260
  Ewald    6023.29374  5924.28529-10621.04094    -0.09462   -48.69090     0.02533
  Hartree  8775.68251  8712.17243 -6897.92974    -0.04283   -28.02417     0.01352
  E(xc)    -506.46515  -506.64818  -508.05353    -0.00025    -0.11523     0.00005
  Local  -15963.79554-15802.84217 16344.10570     0.13325    73.84330    -0.03808
  n-local   -77.98995   -78.86223   -81.45470    -0.00111     0.17100     0.00022
  augment    90.19791    89.84139    87.88058    -0.00005    -0.22678     0.00054
  Kinetic  1380.90440  1383.23891  1398.60777     0.00353     3.42918    -0.00079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.51949    -2.16196    -1.23226    -0.00208     0.38638     0.00080
  in kB      -4.93353    -7.01951    -4.00094    -0.00674     1.25452     0.00259
  external pressure =       -5.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :      493.46
      direct lattice vectors                 reciprocal lattice vectors
     4.206500053  0.000000000  0.000000000     0.237727324  0.000000000  0.000000000
     0.000000000  6.842899799  0.000000000     0.000000000  0.146136876  0.000000000
     0.000000000  0.000000000 17.143100738     0.000000000  0.000000000  0.058332504

  length of vectors
     4.206500053  6.842899799 17.143100738     0.237727324  0.146136876  0.058332504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.802E-02 -.405E+02 0.115E+04   -.781E-02 0.358E+02 -.114E+04   -.126E-02 0.389E+01 -.457E+01   -.205E-06 0.184E-02 0.142E-02
   -.118E-01 -.825E+00 0.176E+03   0.117E-01 0.310E+00 -.175E+03   -.320E-03 0.526E+00 -.911E+00   0.183E-04 -.108E-01 -.210E-02
   -.112E-01 0.687E+02 -.876E+03   0.109E-01 -.678E+02 0.877E+03   -.518E-04 -.933E+00 -.143E+01   0.180E-04 0.834E-02 -.139E-01
   -.559E-02 0.103E+02 0.843E+03   0.542E-02 -.830E+01 -.844E+03   -.561E-03 -.154E+01 0.134E+01   0.238E-05 -.466E-02 -.161E-01
   -.974E-02 -.103E+02 -.118E+03   0.983E-02 0.106E+02 0.117E+03   -.548E-03 -.231E+00 0.613E+00   0.479E-05 0.115E-01 0.473E-02
   -.202E-01 -.801E+02 -.108E+04   0.202E-01 0.776E+02 0.108E+04   -.312E-03 0.246E+01 0.157E+00   -.398E-04 0.999E-02 -.861E-02
   0.606E-02 0.324E+02 0.606E+03   -.633E-02 -.350E+02 -.610E+03   0.119E-03 0.290E+01 0.370E+01   -.136E-06 0.411E-04 -.930E-03
   0.111E-01 -.520E+01 0.998E+02   -.119E-01 0.500E+01 -.101E+03   0.299E-03 0.195E+00 0.935E+00   0.744E-05 0.926E-02 0.569E-02
   0.163E-01 -.532E+02 -.454E+03   -.175E-01 0.550E+02 0.454E+03   0.439E-03 -.181E+01 0.413E-01   0.411E-04 -.101E-01 -.632E-02
   -.779E-02 -.452E+01 0.407E+03   0.805E-02 0.460E+01 -.406E+03   0.333E-04 0.791E-01 -.130E+01   0.489E-06 -.937E-03 -.309E-02
   0.107E-01 0.118E+02 -.777E+02   -.114E-01 -.119E+02 0.784E+02   0.247E-03 0.787E-01 -.716E+00   -.117E-04 -.950E-02 0.194E-02
   0.105E-01 0.636E+02 -.667E+03   -.112E-01 -.659E+02 0.672E+03   0.135E-03 0.230E+01 -.547E+01   -.891E-05 -.742E-02 -.204E-02
 -----------------------------------------------------------------------------------------------
   -.364E-02 -.790E+01 0.765E+01   -.289E-13 -.142E-13 0.114E-12   -.178E-02 0.791E+01 -.761E+01   0.317E-04 -.236E-02 -.393E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12405      5.13108      0.45258        -0.000595     -0.899916      0.914674
      2.22719      5.12160      4.16686         0.000000     -0.000372     -0.021960
      0.12399      5.23871      7.87742         0.000109     -0.022546     -0.004969
      2.22726      1.70963      1.66682        -0.000276      0.490575     -0.282443
      0.12394      1.73627      5.28775         0.000004     -0.006916     -0.012999
      2.22719      1.40137      8.42839         0.000129     -0.003285     -0.006344
      0.12405      2.55350      0.45258         0.000293      0.299750     -0.223076
      2.22730      2.56158      4.12482        -0.000087      0.005154      0.022687
      0.12409      2.60977      7.74438        -0.000246     -0.004965      0.022260
      2.22726      5.97495      1.66682         0.000740      0.164361     -0.386807
      0.12405      5.99637      5.35518        -0.000010     -0.010387     -0.022475
      2.22735      5.91056      9.13107        -0.000061     -0.011454      0.001453
 -----------------------------------------------------------------------------------
    total drift:                               -0.005388      0.002478      0.000529


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -35.29749859 eV

  energy  without entropy=      -35.31770871  energy(sigma->0) =      -35.30423529
 
 d Force = 0.7511449E-03[ 0.407E-03, 0.110E-02]  d Energy = 0.6954471E-03 0.557E-04
 d Force =-0.5097691E+01[-0.509E+01,-0.510E+01]  d Ewald  =-0.5097694E+01 0.240E-05


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


    POTLOK:  cpu time      0.0088: real time      0.0088


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


 stress matrix after NEB project (eV)
     -1.51949     -0.00208      0.00080
     -0.00208     -2.16196      0.38638
      0.00080      0.38638     -1.23226
  FORCES: max atom, RMS     0.024759    0.016050
  FORCE total and by dimension    0.055597    0.022687
  Stress total and by dimension    2.966471    2.161956
 Conjugate gradient step on ions:
 trial-energy change:   -0.000695  1 .order   -0.000751   -0.001095   -0.000407
  (g-gl).g = 0.600E-03      g.g   = 0.570E-03  gl.gl    = 0.162E-02
 g(Force)  = 0.570E-03   g(Stress)= 0.000E+00 ortho     =-0.392E-04
 gamma     =   0.37032
 trial     =   1.97171
 opt step  =   3.13683  (harmonic =   3.13683) maximal distance =0.01057355
 next E    =   -35.297675   (d E  =  -0.00087)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time      3.2521: real time      3.3055
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    40076. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5710. kBytes
   fftplans  :        733. kBytes
   grid      :       1122. kBytes
   one-center:         31. kBytes
   wavefun   :       2480. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       87.084
                            User time (sec):       84.958
                          System time (sec):        2.126
                         Elapsed time (sec):       92.627
  
                   Maximum memory used (kb):      211728.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        44937
                          Major page faults:           22
                 Voluntary context switches:         8819
