 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2021 13:34:31) complex          
  
 executed on             LinuxIFC date 2021.12.16  19:13:24
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cd 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
 
  PAW_PBE Cd 06Sep2000                  :
 energy of atom  1       EATOM=-1293.1815
 kinetic energy error for atom=    0.0223 (will be added to EATOM!!)
 
 
 POSCAR: Cd2                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.333  0.667  0.250-   2 3.44   2 3.44   2 3.44   2 3.44   2 3.44   2 3.44
   2  0.667  0.333  0.750-   1 3.44   1 3.44   1 3.44   1 3.44   1 3.44   1 3.44
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.0078458786
 C/A-ratio  =     1.9754879192
  
  Lattice vectors:
  
 A1 = (   3.0078458786,   0.0000000000,   0.0000000000)
 A2 = (  -1.5039229393,   2.6048709415,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.9419631958)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 12 operations are pure point group operations),
 and found     1 'primitive' translations

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

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000   120.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000    -0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000    -0.500000    -0.866025     0.000000     0.000000     0.000000     0.000000
   13     1.000000    60.000000     0.000000     0.000000    -1.000000     0.000001     0.000000     0.500000
   14    -1.000000    60.000000     0.000000     0.000000    -1.000000     0.000001     0.000000     0.500000
   15     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   16    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   17     1.000000    60.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   18    -1.000000    60.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
   19     1.000000   179.999999     0.866025    -0.500000     0.000000     0.000000     0.000000     0.500000
   20    -1.000000   179.999999     0.866025    -0.500000     0.000000     0.000000     0.000000     0.500000
   21     1.000000   180.000000     0.000000     1.000000     0.000000     0.000001     0.000000     0.500000
   22    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000001     0.000000     0.500000
   23     1.000000   179.999999     0.866025     0.500000     0.000000     0.000000     0.000000     0.500000
   24    -1.000000   179.999999     0.866025     0.500000     0.000000     0.000000     0.000000     0.500000
 
 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      6.000000
  0.333333 -0.000000  0.000000      6.000000
  0.500000 -0.000000  0.000000      3.000000
  0.166667  0.166667  0.000000      6.000000
  0.333333  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.166667 -0.000000  0.333333     12.000000
  0.333333 -0.000000  0.333333     12.000000
  0.500000 -0.000000  0.333333      6.000000
  0.166667  0.166667  0.333333     12.000000
  0.333333  0.166667  0.333333     24.000000
  0.333333  0.333333  0.333333      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.055411  0.031991  0.000000      6.000000
  0.110821  0.063983  0.000000      6.000000
  0.166232  0.095974  0.000000      3.000000
  0.055411  0.095974  0.000000      6.000000
  0.110821  0.127965  0.000000     12.000000
  0.110821  0.191948  0.000000      2.000000
  0.000000  0.000000  0.056098      2.000000
  0.055411  0.031991  0.056098     12.000000
  0.110821  0.063983  0.056098     12.000000
  0.166232  0.095974  0.056098      6.000000
  0.055411  0.095974  0.056098     12.000000
  0.110821  0.127965  0.056098     24.000000
  0.110821  0.191948  0.056098      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   7680
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7175
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   30
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   60
   support grid    NGXF=    32 NGYF=   32 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   8.84,  8.84,  8.39 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.69, 17.69, 16.79 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Cd2                                     

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.91  4.91  9.69*2*pi/ulx,y,z
   ENINI  =  400.0     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
 Ionic relaxation
   EDIFFG = -.2E-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   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.207E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 112.41
  Ionic Valenz
   ZVAL   =  12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      24.0000    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 =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.28       157.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.312667  2.480581 23.444136  1.723095
  Thomas-Fermi vector in A             =   2.443044
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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  :      400.00
  volume of cell :       46.56
      direct lattice vectors                 reciprocal lattice vectors
     3.007845879  0.000000000  0.000000000     0.332463843  0.191948089  0.000000000
    -1.503922939  2.604870942  0.000000000     0.000000000  0.383896179  0.000000000
     0.000000000  0.000000000  5.941963196     0.000000000  0.000000000  0.168294546

  length of vectors
     3.007845879  3.007845879  5.941963196     0.383896179  0.383896179  0.168294546


 
 k-points in units of 2pi/SCALE and weight: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.009
   0.05541064  0.03199135  0.00000000       0.056
   0.11082128  0.06398270  0.00000000       0.056
   0.16623192  0.09597404  0.00000000       0.028
   0.05541064  0.09597404  0.00000000       0.056
   0.11082128  0.12796539  0.00000000       0.111
   0.11082128  0.19194809  0.00000000       0.019
   0.00000000  0.00000000  0.05609818       0.019
   0.05541064  0.03199135  0.05609818       0.111
   0.11082128  0.06398270  0.05609818       0.111
   0.16623192  0.09597404  0.05609818       0.056
   0.05541064  0.09597404  0.05609818       0.111
   0.11082128  0.12796539  0.05609818       0.222
   0.11082128  0.19194809  0.05609818       0.037
 
 k-points in reciprocal lattice and weights: KPT-Resolved Value to Generate K-Mesh: 0
   0.00000000  0.00000000  0.00000000       0.009
   0.16666667 -0.00000000  0.00000000       0.056
   0.33333333 -0.00000000  0.00000000       0.056
   0.50000000 -0.00000000  0.00000000       0.028
   0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.16666667  0.00000000       0.111
   0.33333333  0.33333333  0.00000000       0.019
   0.00000000  0.00000000  0.33333333       0.019
   0.16666667 -0.00000000  0.33333333       0.111
   0.33333333 -0.00000000  0.33333333       0.111
   0.50000000 -0.00000000  0.33333333       0.056
   0.16666667  0.16666667  0.33333333       0.111
   0.33333333  0.16666667  0.33333333       0.222
   0.33333333  0.33333333  0.33333333       0.037
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333299  0.66666698  0.25000000
   0.66666698  0.33333299  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000152  1.73658146  1.48549080
   1.50392442  0.86828941  4.45647240
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     835
 k-point  2 :   0.1667-0.0000 0.0000  plane waves:     835
 k-point  3 :   0.3333-0.0000 0.0000  plane waves:     844
 k-point  4 :   0.5000-0.0000 0.0000  plane waves:     848
 k-point  5 :   0.1667 0.1667 0.0000  plane waves:     843
 k-point  6 :   0.3333 0.1667 0.0000  plane waves:     847
 k-point  7 :   0.3333 0.3333 0.0000  plane waves:     855
 k-point  8 :   0.0000 0.0000 0.3333  plane waves:     830
 k-point  9 :   0.1667-0.0000 0.3333  plane waves:     843
 k-point 10 :   0.3333-0.0000 0.3333  plane waves:     843
 k-point 11 :   0.5000-0.0000 0.3333  plane waves:     840
 k-point 12 :   0.1667 0.1667 0.3333  plane waves:     839
 k-point 13 :   0.3333 0.1667 0.3333  plane waves:     850
 k-point 14 :   0.3333 0.3333 0.3333  plane waves:     867

 maximum and minimum number of plane-waves per node :       113       94

 maximum number of plane-waves:       867
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    9
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0    30537. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        229. kBytes
   fftplans  :        100. kBytes
   grid      :        133. kBytes
   one-center:         15. kBytes
   wavefun   :         60. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 19
  (NGX  = 32   NGY  = 32   NGZ  = 60)
  gives a total of   1539 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      24.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          137 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.493
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

    FEWALD:  cpu time    0.0014: real time    0.0021


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


    POTLOK:  cpu time    0.0113: real time    0.0195
    SETDIJ:  cpu time    0.0050: real time    0.0064
     EDDAV:  cpu time    0.1526: real time    0.2476
       DOS:  cpu time    0.0013: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.1703: real time    0.2762

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1380687E+03  (-0.1146001E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -653.55404667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.93161068
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =        -0.00341435
  eigenvalues    EBANDS =        20.00211874
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       138.06873811 eV

  energy without entropy =      138.07215246  energy(sigma->0) =      138.06987623


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




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


     EDDAV:  cpu time    0.1227: real time    0.1277
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1230: real time    0.1279

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1368005E+03  (-0.1352032E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -653.55404667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.93161068
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =        -0.00782165
  eigenvalues    EBANDS =      -116.79397673
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.26823534 eV

  energy without entropy =        1.27605699  energy(sigma->0) =        1.27084255


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




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


     EDDAV:  cpu time    0.1206: real time    0.1288
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1209: real time    0.1291

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2832736E+01  (-0.2828547E+01)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -653.55404667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.93161068
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =        -0.00651394
  eigenvalues    EBANDS =      -119.62802059
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56450080 eV

  energy without entropy =       -1.55798687  energy(sigma->0) =       -1.56232949


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




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


     EDDAV:  cpu time    0.1237: real time    0.1301
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1240: real time    0.1303

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3259554E-02  (-0.3259489E-02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -653.55404667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.93161068
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =        -0.00651172
  eigenvalues    EBANDS =      -119.63128236
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56776036 eV

  energy without entropy =       -1.56124864  energy(sigma->0) =       -1.56558979


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




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


     EDDAV:  cpu time    0.1285: real time    0.1335
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0064: real time    0.0109
    MIXING:  cpu time    0.0019: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1371: real time    0.1490

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9647289E-05  (-0.9647591E-05)
 number of electron      23.9999910 magnetization 
 augmentation part       11.3123555 magnetization 

 Broyden mixing:
  rms(total) = 0.38980E+00    rms(broyden)= 0.38977E+00
  rms(prec ) = 0.47873E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -653.55404667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.93161068
  PAW double counting   =      2393.37211021    -2325.81029501
  entropy T*S    EENTRO =        -0.00651171
  eigenvalues    EBANDS =      -119.63129201
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56777001 eV

  energy without entropy =       -1.56125829  energy(sigma->0) =       -1.56559943


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




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


    POTLOK:  cpu time    0.0048: real time    0.0100
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1100: real time    0.1109
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0012: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.1196: real time    0.1291

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.8312173E-01  (-0.2540824E-01)
 number of electron      23.9999909 magnetization 
 augmentation part       11.4064223 magnetization 

 Broyden mixing:
  rms(total) = 0.31899E+00    rms(broyden)= 0.31899E+00
  rms(prec ) = 0.33762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6011
  1.6011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -644.35806218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.58123727
  PAW double counting   =      2439.11398917    -2371.22564455
  entropy T*S    EENTRO =        -0.00659131
  eigenvalues    EBANDS =      -128.72023118
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48464827 eV

  energy without entropy =       -1.47805696  energy(sigma->0) =       -1.48245117


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




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


    POTLOK:  cpu time    0.0024: real time    0.0101
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1134: real time    0.1143
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0003: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.1196: real time    0.1294

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.3470606E-02  (-0.2568312E-02)
 number of electron      23.9999909 magnetization 
 augmentation part       11.4321529 magnetization 

 Broyden mixing:
  rms(total) = 0.15655E+00    rms(broyden)= 0.15654E+00
  rms(prec ) = 0.16265E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8516
  1.1939  2.5092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -640.82248339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.44353448
  PAW double counting   =      2476.18659323    -2408.37189429
  entropy T*S    EENTRO =        -0.00658843
  eigenvalues    EBANDS =      -132.04099379
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48117767 eV

  energy without entropy =       -1.47458924  energy(sigma->0) =       -1.47898153


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




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


    POTLOK:  cpu time    0.0023: real time    0.0098
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1162: real time    0.1170
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0003: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1221: real time    0.1309

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4883469E-03  (-0.3056389E-03)
 number of electron      23.9999909 magnetization 
 augmentation part       11.4301054 magnetization 

 Broyden mixing:
  rms(total) = 0.85334E-02    rms(broyden)= 0.85319E-02
  rms(prec ) = 0.96058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6039
  2.4302  1.1908  1.1908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -639.98266831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.40903473
  PAW double counting   =      2501.56887257    -2433.90225609
  entropy T*S    EENTRO =        -0.00664511
  eigenvalues    EBANDS =      -132.69865832
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48166602 eV

  energy without entropy =       -1.47502091  energy(sigma->0) =       -1.47945098


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




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


    POTLOK:  cpu time    0.0024: real time    0.0102
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1035: real time    0.1040
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1094: real time    0.1177

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5509743E-04  (-0.2794077E-05)
 number of electron      23.9999909 magnetization 
 augmentation part       11.4308189 magnetization 

 Broyden mixing:
  rms(total) = 0.29942E-02    rms(broyden)= 0.29940E-02
  rms(prec ) = 0.43297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  0.9858  1.1754  2.5083  2.8013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -639.94355408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.40724266
  PAW double counting   =      2503.41357334    -2435.71615781
  entropy T*S    EENTRO =        -0.00665033
  eigenvalues    EBANDS =      -132.76682942
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48172111 eV

  energy without entropy =       -1.47507079  energy(sigma->0) =       -1.47950434


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




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


    POTLOK:  cpu time    0.0020: real time    0.0091
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0993: real time    0.1002
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1048: real time    0.1128

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3500686E-04  (-0.3600904E-05)
 number of electron      23.9999909 magnetization 
 augmentation part       11.4308170 magnetization 

 Broyden mixing:
  rms(total) = 0.19714E-03    rms(broyden)= 0.19528E-03
  rms(prec ) = 0.21875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6639
  2.7884  2.5067  1.1805  0.9220  0.9220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -639.92380229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.40599282
  PAW double counting   =      2506.29787248    -2438.57382984
  entropy T*S    EENTRO =        -0.00666018
  eigenvalues    EBANDS =      -132.81198363
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48175612 eV

  energy without entropy =       -1.47509594  energy(sigma->0) =       -1.47953606


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




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


    POTLOK:  cpu time    0.0023: real time    0.0095
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0814: real time    0.0821
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0852: real time    0.0930

 eigenvalue-minimisations  :   296
 total energy-change (2. order) :-0.2701345E-06  (-0.3357773E-07)
 number of electron      23.9999909 magnetization 
 augmentation part       11.4308170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.27176316
  Ewald energy   TEWEN  =     -2084.45957523
  -Hartree energ DENC   =      -639.92268553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.40594394
  PAW double counting   =      2506.16001287    -2438.43543315
  entropy T*S    EENTRO =        -0.00666006
  eigenvalues    EBANDS =      -132.81358898
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48175639 eV

  energy without entropy =       -1.47509633  energy(sigma->0) =       -1.47953637


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.8311       2 -39.8312
 
 
 
 E-fermi :   2.8851     XC(G=0): -10.6261     alpha+bet : -6.3192


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      2.00000
      2      -7.0405      2.00000
      3      -6.6723      2.00000
      4      -6.6723      2.00000
      5      -6.6392      2.00000
      6      -6.6392      2.00000
      7      -6.1341      2.00000
      8      -6.1341      2.00000
      9      -5.9668      2.00000
     10      -5.9668      2.00000
     11      -5.8809      2.00000
     12      -1.0731      2.00000
     13      -0.3718      2.00000
     14      11.4416      0.00000
     15      15.5379      0.00000
     16      16.9879      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0390      2.00000
      2      -6.8863      2.00000
      3      -6.7392      2.00000
      4      -6.6336      2.00000
      5      -6.4448      2.00000
      6      -6.4174      2.00000
      7      -6.3439      2.00000
      8      -6.2052      2.00000
      9      -6.1987      2.00000
     10      -5.9757      2.00000
     11      -5.2372      2.00000
     12      -0.6244      2.00000
     13       0.5746      2.00000
     14      11.5849      0.00000
     15      12.2587      0.00000
     16      14.4591      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2315      2.00000
      2      -7.0897      2.00000
      3      -6.7922      2.00000
      4      -6.4997      2.00000
      5      -6.4425      2.00000
      6      -6.3133      2.00000
      7      -6.2096      2.00000
      8      -6.0071      2.00000
      9      -5.9582      2.00000
     10      -5.9442      2.00000
     11      -3.0299      2.00000
     12       1.0408      2.00000
     13       2.9323      0.61300
     14       5.6873     -0.00000
     15       9.5627      0.00000
     16      10.7899      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3673      2.00000
      2      -7.2273      2.00000
      3      -6.9826      2.00000
      4      -6.6307      2.00000
      5      -6.3668      2.00000
      6      -6.2875      2.00000
      7      -6.0261      2.00000
      8      -5.9857      2.00000
      9      -5.6998      2.00000
     10      -5.6856      2.00000
     11       0.4454      2.00000
     12       0.8449      2.00000
     13       4.0753     -0.00000
     14       5.0714     -0.00000
     15       5.4665     -0.00000
     16       7.4637     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.8938      2.00000
      2      -6.8627      2.00000
      3      -6.6850      2.00000
      4      -6.6281      2.00000
      5      -6.6003      2.00000
      6      -6.4867      2.00000
      7      -6.2458      2.00000
      8      -6.2085      2.00000
      9      -6.0495      2.00000
     10      -6.0154      2.00000
     11      -3.7236      2.00000
     12       0.4687      2.00000
     13       2.2130      2.00002
     14       8.7166      0.00000
     15       9.1627      0.00000
     16      12.7541      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.0770      2.00000
      2      -6.9320      2.00000
      3      -6.8840      2.00000
      4      -6.5926      2.00000
      5      -6.4230      2.00000
      6      -6.3756      2.00000
      7      -6.1802      2.00000
      8      -6.1240      2.00000
      9      -6.0367      2.00000
     10      -5.8197      2.00000
     11      -0.7363      2.00000
     12       2.9875      0.24666
     13       3.6530     -0.00000
     14       4.9582     -0.00000
     15       7.1619     -0.00000
     16       7.7906     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.8337      2.00000
      2      -6.5729      2.00000
      3      -6.5729      2.00000
      4      -6.5710      2.00000
      5      -6.5710      2.00000
      6      -6.5317      2.00000
      7      -6.3939      2.00000
      8      -6.2573      2.00000
      9      -6.0980      2.00000
     10      -6.0980      2.00000
     11       2.7092      2.01543
     12       2.7092      2.01540
     13       3.1205     -0.07016
     14       6.4560     -0.00000
     15       6.7951     -0.00000
     16       6.7951     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1682      2.00000
      2      -7.0827      2.00000
      3      -6.6695      2.00000
      4      -6.6695      2.00000
      5      -6.6523      2.00000
      6      -6.6523      2.00000
      7      -6.0861      2.00000
      8      -6.0861      2.00000
      9      -6.0034      2.00000
     10      -6.0034      2.00000
     11      -5.2970      2.00000
     12      -3.5674      2.00000
     13       3.0999     -0.06236
     14       7.6669     -0.00000
     15      17.0918      0.00000
     16      17.5950      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0008      2.00000
      2      -6.9235      2.00000
      3      -6.7209      2.00000
      4      -6.6769      2.00000
      5      -6.4471      2.00000
      6      -6.4320      2.00000
      7      -6.3089      2.00000
      8      -6.2502      2.00000
      9      -6.1340      2.00000
     10      -6.0248      2.00000
     11      -4.6199      2.00000
     12      -2.8869      2.00000
     13       3.7993     -0.00000
     14       8.3348     -0.00000
     15      12.0959      0.00000
     16      13.5621      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1927      2.00000
      2      -7.1226      2.00000
      3      -6.8318      2.00000
      4      -6.7065      2.00000
      5      -6.2576      2.00000
      6      -6.2437      2.00000
      7      -6.1273      2.00000
      8      -6.0951      2.00000
      9      -5.9499      2.00000
     10      -5.9383      2.00000
     11      -2.4935      2.00000
     12      -0.8781      2.00000
     13       5.6676     -0.00000
     14       6.2117     -0.00000
     15       7.8313     -0.00000
     16      10.0188      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.3272      2.00000
      2      -7.2618      2.00000
      3      -6.9837      2.00000
      4      -6.8275      2.00000
      5      -6.2845      2.00000
      6      -6.1144      2.00000
      7      -6.1052      2.00000
      8      -5.9358      2.00000
      9      -5.6959      2.00000
     10      -5.6888      2.00000
     11       0.8655      2.00000
     12       1.1031      2.00000
     13       2.8827      1.02010
     14       2.9763      0.31009
     15       8.5198      0.00000
     16       9.2504      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.8705      2.00000
      2      -6.8643      2.00000
      3      -6.7312      2.00000
      4      -6.7211      2.00000
      5      -6.5535      2.00000
      6      -6.4880      2.00000
      7      -6.2508      2.00000
      8      -6.1428      2.00000
      9      -6.0512      2.00000
     10      -5.9854      2.00000
     11      -3.1747      2.00000
     12      -1.5287      2.00000
     13       5.1359     -0.00000
     14       9.2448      0.00000
     15       9.3274      0.00000
     16       9.8578      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -7.0369      2.00000
      2      -6.9751      2.00000
      3      -6.8645      2.00000
      4      -6.7595      2.00000
      5      -6.4267      2.00000
      6      -6.2380      2.00000
      7      -6.2132      2.00000
      8      -6.1201      2.00000
      9      -5.9578      2.00000
     10      -5.8324      2.00000
     11      -0.2385      2.00000
     12       1.2621      2.00000
     13       4.1063     -0.00000
     14       5.4987     -0.00000
     15       7.6690     -0.00000
     16       8.1741     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.7245      2.00000
      2      -6.7145      2.00000
      3      -6.7145      2.00000
      4      -6.5531      2.00000
      5      -6.4830      2.00000
      6      -6.4830      2.00000
      7      -6.4032      2.00000
      8      -6.3556      2.00000
      9      -6.0315      2.00000
     10      -6.0315      2.00000
     11       3.1925     -0.05198
     12       3.1925     -0.05197
     13       3.6878     -0.00000
     14       4.7108     -0.00000
     15       4.7108     -0.00000
     16       5.1689     -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
-18.292  -0.000  -0.000   0.000  -0.000 -18.320  -0.000  -0.000
 -0.000 -18.289  -0.000   0.000  -0.000  -0.000 -18.317  -0.000
 -0.000  -0.000 -18.292  -0.000   0.000  -0.000  -0.000 -18.320
  0.000   0.000  -0.000 -18.289   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.292  -0.000  -0.000   0.000
-18.320  -0.000  -0.000   0.000  -0.000 -18.328  -0.000  -0.000
 -0.000 -18.317  -0.000   0.000  -0.000  -0.000 -18.326  -0.000
 -0.000  -0.000 -18.320  -0.000   0.000  -0.000  -0.000 -18.329
  0.000   0.000  -0.000 -18.317   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.320  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.115   0.000   0.000   0.000  -0.000  -1.065  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.042   0.000
  0.000   2.847  -0.000   0.000   0.000   0.000  -0.716   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   3.197   0.000  -0.000   0.000   0.000  -1.074  -0.000   0.000   0.549  -0.121  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   2.847   0.000  -0.000  -0.000  -0.000  -0.716  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   3.115   0.000  -0.000   0.000  -0.000  -1.065  -0.000   0.000   0.042   0.000   0.000  -0.003
 -1.065   0.000   0.000  -0.000  -0.000   0.999   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.039  -0.000
  0.000  -0.716   0.000   0.000   0.000  -0.000   0.578   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -1.074   0.000   0.000  -0.000  -0.000   0.942  -0.000  -0.000  -0.544   0.139   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.716   0.000  -0.000  -0.000  -0.000   0.578  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -1.065  -0.000   0.000  -0.000   0.000   0.999   0.000  -0.000  -0.039   0.000   0.000   0.005
  0.000   0.000   0.549  -0.000  -0.000  -0.000  -0.000  -0.544   0.000   0.000   2.712  -0.623   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.121   0.000   0.000   0.000   0.000   0.139   0.000  -0.000  -0.623   0.231   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.042   0.000  -0.000   0.000  -0.000  -0.039  -0.000   0.000   0.204  -0.000   0.000  -0.035
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.125   0.000   0.000
  0.042   0.000  -0.000   0.000   0.000  -0.039   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.204   0.000
  0.000   0.000   0.000   0.000  -0.003   0.000   0.000  -0.000   0.000   0.005  -0.000   0.000  -0.035   0.000  -0.000   0.008
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.019   0.000  -0.000
 -0.003   0.000   0.000  -0.000  -0.000   0.005  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0019: real time    0.0019
    FORLOC:  cpu time    0.0004: real time    0.0009
    FORNL :  cpu time    0.0043: real time    0.0058
    STRESS:  cpu time    0.0096: real time    0.0110
    FORCOR:  cpu time    0.0021: real time    0.0029
    FORHAR:  cpu time    0.0009: real time    0.0018
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0003: real time    0.0009

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   191.27176   191.27176   191.27176
  Ewald    -619.23765  -619.23756  -845.98438     0.00008     0.00000    -0.00000
  Hartree   257.30979   257.30982   125.30759     0.00003    -0.00000    -0.00000
  E(xc)    -126.61889  -126.61888  -126.95891     0.00001    -0.00000    -0.00000
  Local     100.27322   100.27292   456.07399    -0.00026    -0.00000    -0.00000
  n-local  -168.60316  -168.50883  -169.28792     2.33270    -0.38715    -0.41988
  augment    65.38197    65.38213    65.91623     0.00014     0.00000     0.00000
  Kinetic   300.80623   299.69269   303.07758    10.00158    -1.62816    -1.62107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07365     0.07365    -0.58405     0.00000     0.00000     0.00000
  in kB       2.53474     2.53474   -20.09975     0.00000     0.00000     0.00000
  external pressure =       -5.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       46.56
      direct lattice vectors                 reciprocal lattice vectors
     3.007845879  0.000000000  0.000000000     0.332463843  0.191948089  0.000000000
    -1.503922939  2.604870942  0.000000000     0.000000000  0.383896179  0.000000000
     0.000000000  0.000000000  5.941963196     0.000000000  0.000000000  0.168294546

  length of vectors
     3.007845879  3.007845879  5.941963196     0.383896179  0.383896179  0.168294546


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.125E-03 0.707E-06   0.274E-04 -.158E-04 -.397E-13   0.260E-17 0.347E-17 0.000E+00   -.210E-06 0.116E-06 -.132E-08
   -.566E-03 0.341E-03 0.708E-06   -.274E-04 0.158E-04 0.397E-13   -.260E-17 -.347E-17 -.434E-18   0.284E-06 -.169E-06 -.133E-08
 -----------------------------------------------------------------------------------------------
   -.325E-03 0.215E-03 0.141E-05   0.775E-14 0.177E-13 0.000E+00   0.000E+00 0.000E+00 -.434E-18   0.738E-07 -.536E-07 -.265E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.73658      1.48549        -0.000000     -0.000000      0.000000
      1.50392      0.86829      4.45647         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000325      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.48175639 eV

  energy  without entropy=       -1.47509633  energy(sigma->0) =       -1.47953637
 


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


    POTLOK:  cpu time    0.0038: real time    0.0044


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




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


    WAVPRE:  cpu time    0.0039: real time    0.0104
    FEWALD:  cpu time    0.0005: real time    0.0010
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0034: real time    0.0034
     LOOP+:  cpu time    1.3807: real time    1.5938


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


    POTLOK:  cpu time    0.0068: real time    0.0082
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1072: real time    0.1078
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1176: real time    0.1195

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8311221E-01  (-0.2328012E+00)
 number of electron      23.9999948 magnetization 
 augmentation part       11.3573871 magnetization 

 Broyden mixing:
  rms(total) = 0.16742E+00    rms(broyden)= 0.16737E+00
  rms(prec ) = 0.26206E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.31741206
  Ewald energy   TEWEN  =     -2094.15743234
  -Hartree energ DENC   =      -640.81016998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.69277580
  PAW double counting   =      2505.94723949    -2438.22247355
  entropy T*S    EENTRO =        -0.00148286
  eigenvalues    EBANDS =      -124.64920352
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.56486833 eV

  energy without entropy =       -1.56338546  energy(sigma->0) =       -1.56437404


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




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


    POTLOK:  cpu time    0.0022: real time    0.0093
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1090: real time    0.1104
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1147: real time    0.1233

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.6203280E-01  (-0.1223629E-01)
 number of electron      23.9999948 magnetization 
 augmentation part       11.4168892 magnetization 

 Broyden mixing:
  rms(total) = 0.66583E-01    rms(broyden)= 0.66578E-01
  rms(prec ) = 0.10460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9997
  0.9997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.31741206
  Ewald energy   TEWEN  =     -2094.15743234
  -Hartree energ DENC   =      -635.39700397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.49387162
  PAW double counting   =      2507.02848371    -2439.11229755
  entropy T*S    EENTRO =        -0.00339297
  eigenvalues    EBANDS =      -129.99094266
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.50283553 eV

  energy without entropy =       -1.49944255  energy(sigma->0) =       -1.50170454


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




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


    POTLOK:  cpu time    0.0022: real time    0.0095
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1045: real time    0.1050
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1102: real time    0.1181

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1126370E-01  (-0.1170876E-02)
 number of electron      23.9999948 magnetization 
 augmentation part       11.4297061 magnetization 

 Broyden mixing:
  rms(total) = 0.41839E-01    rms(broyden)= 0.41839E-01
  rms(prec ) = 0.53103E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  1.2928  1.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.31741206
  Ewald energy   TEWEN  =     -2094.15743234
  -Hartree energ DENC   =      -634.02198997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.44517833
  PAW double counting   =      2505.23357650    -2437.39377824
  entropy T*S    EENTRO =        -0.00414868
  eigenvalues    EBANDS =      -131.22885607
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49157183 eV

  energy without entropy =       -1.48742315  energy(sigma->0) =       -1.49018894


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




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


    POTLOK:  cpu time    0.0021: real time    0.0094
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1075: real time    0.1089
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1131: real time    0.1218

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2564760E-02  (-0.3903432E-03)
 number of electron      23.9999948 magnetization 
 augmentation part       11.4286302 magnetization 

 Broyden mixing:
  rms(total) = 0.93418E-02    rms(broyden)= 0.93413E-02
  rms(prec ) = 0.10009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7606
  1.3185  2.2764  1.6869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.31741206
  Ewald energy   TEWEN  =     -2094.15743234
  -Hartree energ DENC   =      -633.80282971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.43911205
  PAW double counting   =      2504.95487364    -2437.25174580
  entropy T*S    EENTRO =        -0.00464066
  eigenvalues    EBANDS =      -131.30222289
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48900707 eV

  energy without entropy =       -1.48436640  energy(sigma->0) =       -1.48746018


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




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


    POTLOK:  cpu time    0.0022: real time    0.0093
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1111: real time    0.1125
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1168: real time    0.1254

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8668446E-05  (-0.3400928E-04)
 number of electron      23.9999948 magnetization 
 augmentation part       11.4307141 magnetization 

 Broyden mixing:
  rms(total) = 0.43429E-02    rms(broyden)= 0.43424E-02
  rms(prec ) = 0.46737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6468
  2.2896  2.2896  1.2061  0.8017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.31741206
  Ewald energy   TEWEN  =     -2094.15743234
  -Hartree energ DENC   =      -633.64401729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.43325321
  PAW double counting   =      2507.39176925    -2439.68818217
  entropy T*S    EENTRO =        -0.00465323
  eigenvalues    EBANDS =      -131.45563181
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48901574 eV

  energy without entropy =       -1.48436251  energy(sigma->0) =       -1.48746466


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




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


    POTLOK:  cpu time    0.0023: real time    0.0091
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0793: real time    0.0810
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0831: real time    0.0915

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.1869363E-05  (-0.1756458E-05)
 number of electron      23.9999948 magnetization 
 augmentation part       11.4307141 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.31741206
  Ewald energy   TEWEN  =     -2094.15743234
  -Hartree energ DENC   =      -633.69554087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.43510161
  PAW double counting   =      2508.17075087    -2440.46957253
  entropy T*S    EENTRO =        -0.00464939
  eigenvalues    EBANDS =      -131.40354987
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.48901387 eV

  energy without entropy =       -1.48436448  energy(sigma->0) =       -1.48746407


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.7686       2 -39.7686
 
 
 
 E-fermi :   2.9709     XC(G=0): -10.6857     alpha+bet : -6.3868


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1500      2.00000
      2      -6.9581      2.00000
      3      -6.6131      2.00000
      4      -6.6131      2.00000
      5      -6.5761      2.00000
      6      -6.5761      2.00000
      7      -6.0857      2.00000
      8      -6.0857      2.00000
      9      -5.8989      2.00000
     10      -5.8989      2.00000
     11      -5.8856      2.00000
     12      -0.8439      2.00000
     13      -0.3027      2.00000
     14      11.9529      0.00000
     15      16.0646      0.00000
     16      16.9641      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9814      2.00000
      2      -6.8103      2.00000
      3      -6.6831      2.00000
      4      -6.5659      2.00000
      5      -6.3875      2.00000
      6      -6.3568      2.00000
      7      -6.2923      2.00000
      8      -6.1523      2.00000
      9      -6.1389      2.00000
     10      -5.9049      2.00000
     11      -5.2385      2.00000
     12      -0.4008      2.00000
     13       0.6489      2.00000
     14      11.5407      0.00000
     15      12.7608      0.00000
     16      14.3931      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1732      2.00000
      2      -7.0176      2.00000
      3      -6.7412      2.00000
      4      -6.4280      2.00000
      5      -6.3891      2.00000
      6      -6.2700      2.00000
      7      -6.1464      2.00000
      8      -5.9318      2.00000
      9      -5.9051      2.00000
     10      -5.8890      2.00000
     11      -3.0281      2.00000
     12       1.2428      2.00000
     13       3.0130      0.65229
     14       5.6617     -0.00000
     15       9.7071      0.00000
     16      10.9009      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3082      2.00000
      2      -7.1544      2.00000
      3      -6.9331      2.00000
      4      -6.5551      2.00000
      5      -6.3246      2.00000
      6      -6.2371      2.00000
      7      -5.9489      2.00000
      8      -5.9215      2.00000
      9      -5.6494      2.00000
     10      -5.6329      2.00000
     11       0.4436      2.00000
     12       0.8394      2.00000
     13       4.2334     -0.00000
     14       5.2444     -0.00000
     15       5.5351     -0.00000
     16       7.5773     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.8377      2.00000
      2      -6.8073      2.00000
      3      -6.6184      2.00000
      4      -6.5751      2.00000
      5      -6.5245      2.00000
      6      -6.4310      2.00000
      7      -6.1899      2.00000
      8      -6.1601      2.00000
      9      -5.9743      2.00000
     10      -5.9583      2.00000
     11      -3.7206      2.00000
     12       0.6777      2.00000
     13       2.2928      2.00002
     14       8.6757      0.00000
     15       9.1310      0.00000
     16      12.8963      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.0212      2.00000
      2      -6.8640      2.00000
      3      -6.8363      2.00000
      4      -6.5269      2.00000
      5      -6.3712      2.00000
      6      -6.3231      2.00000
      7      -6.1187      2.00000
      8      -6.0443      2.00000
      9      -5.9836      2.00000
     10      -5.7575      2.00000
     11      -0.7403      2.00000
     12       3.1317      0.01772
     13       3.6689     -0.00001
     14       5.0381     -0.00000
     15       7.2195     -0.00000
     16       7.8545     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7947      2.00000
      2      -6.5273      2.00000
      3      -6.5273      2.00000
      4      -6.5107      2.00000
      5      -6.5107      2.00000
      6      -6.4775      2.00000
      7      -6.3274      2.00000
      8      -6.1697      2.00000
      9      -6.0265      2.00000
     10      -6.0265      2.00000
     11       2.6884      2.06262
     12       2.6884      2.06263
     13       3.1111      0.07944
     14       6.5962     -0.00000
     15       6.9594     -0.00000
     16       6.9594     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1022      2.00000
      2      -7.0058      2.00000
      3      -6.6109      2.00000
      4      -6.6109      2.00000
      5      -6.5914      2.00000
      6      -6.5914      2.00000
      7      -6.0312      2.00000
      8      -6.0312      2.00000
      9      -5.9390      2.00000
     10      -5.9390      2.00000
     11      -5.2827      2.00000
     12      -3.4958      2.00000
     13       3.3529     -0.02115
     14       8.0552     -0.00000
     15      17.0694      0.00000
     16      17.5878      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.9385      2.00000
      2      -6.8516      2.00000
      3      -6.6635      2.00000
      4      -6.6167      2.00000
      5      -6.3914      2.00000
      6      -6.3740      2.00000
      7      -6.2510      2.00000
      8      -6.1879      2.00000
      9      -6.0790      2.00000
     10      -5.9585      2.00000
     11      -4.5991      2.00000
     12      -2.8067      2.00000
     13       4.0425     -0.00000
     14       8.7117      0.00000
     15      12.0682      0.00000
     16      13.5809      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1303      2.00000
      2      -7.0537      2.00000
      3      -6.7861      2.00000
      4      -6.6538      2.00000
      5      -6.1938      2.00000
      6      -6.1911      2.00000
      7      -6.0512      2.00000
      8      -6.0315      2.00000
      9      -5.8952      2.00000
     10      -5.8804      2.00000
     11      -2.4742      2.00000
     12      -0.7977      2.00000
     13       5.8573     -0.00000
     14       6.2250     -0.00000
     15       7.8950     -0.00000
     16      10.3508      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.2634      2.00000
      2      -7.1932      2.00000
      3      -6.9362      2.00000
      4      -6.7725      2.00000
      5      -6.2343      2.00000
      6      -6.0468      2.00000
      7      -6.0401      2.00000
      8      -5.8600      2.00000
      9      -5.6448      2.00000
     10      -5.6366      2.00000
     11       0.8817      2.00000
     12       1.1112      2.00000
     13       2.9594      1.09706
     14       3.0235      0.57106
     15       8.7455      0.00000
     16       9.4622      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.8164      2.00000
      2      -6.8048      2.00000
      3      -6.6762      2.00000
      4      -6.6570      2.00000
      5      -6.4928      2.00000
      6      -6.4250      2.00000
      7      -6.2005      2.00000
      8      -6.0791      2.00000
      9      -5.9859      2.00000
     10      -5.9207      2.00000
     11      -3.1538      2.00000
     12      -1.4465      2.00000
     13       5.3628     -0.00000
     14       9.2235      0.00000
     15       9.4729      0.00000
     16      10.0365      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9774      2.00000
      2      -6.9149      2.00000
      3      -6.8110      2.00000
      4      -6.7071      2.00000
      5      -6.3777      2.00000
      6      -6.1701      2.00000
      7      -6.1497      2.00000
      8      -6.0517      2.00000
      9      -5.8990      2.00000
     10      -5.7663      2.00000
     11      -0.2260      2.00000
     12       1.3302      2.00000
     13       4.1083     -0.00000
     14       5.5554     -0.00000
     15       7.7937     -0.00000
     16       8.2445     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6768      2.00000
      2      -6.6704      2.00000
      3      -6.6704      2.00000
      4      -6.4967      2.00000
      5      -6.4247      2.00000
      6      -6.4247      2.00000
      7      -6.3379      2.00000
      8      -6.2811      2.00000
      9      -5.9552      2.00000
     10      -5.9552      2.00000
     11       3.1863     -0.06276
     12       3.1863     -0.06277
     13       3.7021     -0.00000
     14       4.7596     -0.00000
     15       4.7597     -0.00000
     16       5.2430     -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
-18.257  -0.000  -0.000   0.000  -0.000 -18.286  -0.000  -0.000
 -0.000 -18.251  -0.000   0.000  -0.000  -0.000 -18.281  -0.000
 -0.000  -0.000 -18.254  -0.000   0.000  -0.000  -0.000 -18.283
  0.000   0.000  -0.000 -18.251   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.257  -0.000  -0.000   0.000
-18.286  -0.000  -0.000   0.000  -0.000 -18.296  -0.000  -0.000
 -0.000 -18.281  -0.000   0.000  -0.000  -0.000 -18.291  -0.000
 -0.000  -0.000 -18.283  -0.000   0.000  -0.000  -0.000 -18.293
  0.000   0.000  -0.000 -18.281   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.286  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.120   0.000  -0.000  -0.000  -0.000  -1.068  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.042  -0.000
 -0.000   2.889   0.000  -0.000   0.000  -0.000  -0.758   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   3.225   0.000  -0.000   0.000   0.000  -1.104   0.000   0.000   0.524  -0.114  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   2.889  -0.000  -0.000   0.000  -0.000  -0.758  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   3.120  -0.000   0.000   0.000  -0.000  -1.068  -0.000   0.000   0.042   0.000   0.000  -0.004
 -1.068  -0.000   0.000  -0.000  -0.000   1.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.039   0.000
 -0.000  -0.758  -0.000   0.000   0.000   0.000   0.620   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -1.104  -0.000   0.000  -0.000  -0.000   0.973  -0.000  -0.000  -0.515   0.128   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.758   0.000  -0.000  -0.000   0.000   0.620   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -1.068   0.000   0.000  -0.000  -0.000   1.000   0.000  -0.000  -0.039   0.000  -0.000   0.005
  0.000   0.000   0.524   0.000  -0.000  -0.000   0.000  -0.515  -0.000   0.000   2.717  -0.626  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.114   0.000   0.000   0.000   0.000   0.128   0.000  -0.000  -0.626   0.235   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.042  -0.000   0.000   0.000  -0.000  -0.039  -0.000   0.000   0.201  -0.000   0.000  -0.035
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.133   0.000  -0.000
  0.042   0.000  -0.000   0.000   0.000  -0.039   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.201   0.000
 -0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000  -0.000   0.000   0.005  -0.000   0.000  -0.035  -0.000   0.000   0.008
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.020   0.000   0.000
 -0.004  -0.000   0.000  -0.000  -0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0031: real time    0.0031
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0086: real time    0.0086
    FORCOR:  cpu time    0.0013: real time    0.0013
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   193.31741   193.31741   193.31741
  Ewald    -630.20468  -630.20458  -833.74829     0.00009     0.00000    -0.00000
  Hartree   250.29973   250.29976   133.13472     0.00003    -0.00000    -0.00000
  E(xc)    -126.65285  -126.65284  -126.96095     0.00001    -0.00000    -0.00000
  Local     116.26624   116.26592   433.84499    -0.00027    -0.00000    -0.00000
  n-local  -168.59739  -168.53168  -169.07351     2.28182    -0.39896    -0.43342
  augment    65.37361    65.37377    65.94653     0.00014     0.00000     0.00000
  Kinetic   300.90568   299.68474   303.20523     9.98362    -1.66969    -1.66192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13013     0.13013    -0.33387     0.00000     0.00000    -0.00000
  in kB       4.52608     4.52608   -11.61292     0.00000     0.00000    -0.00000
  external pressure =       -0.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       46.06
      direct lattice vectors                 reciprocal lattice vectors
     3.013189693  0.000000000  0.000000000     0.331874227  0.191607674  0.000000000
    -1.506594847  2.609498821 -0.000000000    -0.000000000  0.383215349 -0.000000000
    -0.000000000  0.000000000  5.858252119    -0.000000000  0.000000000  0.170699379

  length of vectors
     3.013189693  3.013189693  5.858252119     0.383215348  0.383215349  0.170699379


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.584E-06   0.306E-04 -.177E-04 -.387E-13   -.310E-21 0.156E-16 0.379E-18   0.584E-07 -.311E-07 -.653E-08
   -.567E-03 0.341E-03 0.584E-06   -.306E-04 0.177E-04 0.387E-13   0.694E-17 -.226E-16 0.596E-18   -.102E-06 0.616E-07 -.653E-08
 -----------------------------------------------------------------------------------------------
   -.325E-03 0.216E-03 0.117E-05   -.496E-14 0.492E-14 -.411E-17   0.694E-17 -.694E-17 0.976E-18   -.438E-07 0.305E-07 -.131E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.73967      1.46456         0.000000     -0.000000     -0.000000
      1.50660      0.86983      4.39369        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000325      0.000216      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.48901387 eV

  energy  without entropy=       -1.48436448  energy(sigma->0) =       -1.48746407
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.7257478E-02-0.726E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.9697857E+01-0.970E+01


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


    POTLOK:  cpu time    0.0030: real time    0.0030


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


 Steepest descent step on ions:
 trial-energy change:   -0.007257  1 .order   -0.006828   -0.008490   -0.005166
  (g-gl).g = 0.849E-02      g.g   = 0.849E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.676E-40   g(Stress)= 0.849E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.67593  (harmonic =   2.55421) maximal distance =0.00000000
 next E    =    -1.490892   (d E  =  -0.00914)


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


    WAVPRE:  cpu time    0.0010: real time    0.0021
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.6859: real time    0.7389


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


    POTLOK:  cpu time    0.0085: real time    0.0097
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1062: real time    0.1077
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1179: real time    0.1207

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3721096E-01  (-0.1088549E+00)
 number of electron      23.9999987 magnetization 
 augmentation part       11.3792223 magnetization 

 Broyden mixing:
  rms(total) = 0.11602E+00    rms(broyden)= 0.11599E+00
  rms(prec ) = 0.17948E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.73564641
  Ewald energy   TEWEN  =     -2100.69115835
  -Hartree energ DENC   =      -634.41551178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.63231478
  PAW double counting   =      2508.43990738    -2440.73689976
  entropy T*S    EENTRO =        -0.00442445
  eigenvalues    EBANDS =      -125.80456752
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.52622670 eV

  energy without entropy =       -1.52180225  energy(sigma->0) =       -1.52475188


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




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


    POTLOK:  cpu time    0.0020: real time    0.0095
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1056: real time    0.1069
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1112: real time    0.1199

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2830694E-01  (-0.5704522E-02)
 number of electron      23.9999987 magnetization 
 augmentation part       11.4199726 magnetization 

 Broyden mixing:
  rms(total) = 0.45301E-01    rms(broyden)= 0.45298E-01
  rms(prec ) = 0.70547E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9930
  0.9930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.73564641
  Ewald energy   TEWEN  =     -2100.69115835
  -Hartree energ DENC   =      -630.74199009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.49742869
  PAW double counting   =      2509.21057051    -2441.37933067
  entropy T*S    EENTRO =        -0.00503649
  eigenvalues    EBANDS =      -129.44251635
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49791976 eV

  energy without entropy =       -1.49288327  energy(sigma->0) =       -1.49624093


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




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


    POTLOK:  cpu time    0.0022: real time    0.0095
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1066: real time    0.1077
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1122: real time    0.1205

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.4996513E-02  (-0.5218480E-03)
 number of electron      23.9999987 magnetization 
 augmentation part       11.4288935 magnetization 

 Broyden mixing:
  rms(total) = 0.29031E-01    rms(broyden)= 0.29030E-01
  rms(prec ) = 0.36645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6060
  1.2956  1.9164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.73564641
  Ewald energy   TEWEN  =     -2100.69115835
  -Hartree energ DENC   =      -629.81552383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.46453380
  PAW double counting   =      2508.05790014    -2440.28103331
  entropy T*S    EENTRO =        -0.00521566
  eigenvalues    EBANDS =      -130.27653904
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49292325 eV

  energy without entropy =       -1.48770759  energy(sigma->0) =       -1.49118470


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




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


    POTLOK:  cpu time    0.0056: real time    0.0096
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1222: real time    0.1230
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1315: real time    0.1363

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1193437E-02  (-0.1781614E-03)
 number of electron      23.9999987 magnetization 
 augmentation part       11.4283108 magnetization 

 Broyden mixing:
  rms(total) = 0.62127E-02    rms(broyden)= 0.62124E-02
  rms(prec ) = 0.66633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7740
  2.3500  1.3188  1.6531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.73564641
  Ewald energy   TEWEN  =     -2100.69115835
  -Hartree energ DENC   =      -629.66074525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.46011650
  PAW double counting   =      2507.89882776    -2440.21861213
  entropy T*S    EENTRO =        -0.00535623
  eigenvalues    EBANDS =      -130.32891512
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49172981 eV

  energy without entropy =       -1.48637359  energy(sigma->0) =       -1.48994440


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




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


    POTLOK:  cpu time    0.0038: real time    0.0100
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1052: real time    0.1057
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1127: real time    0.1194

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6279934E-05  (-0.1657263E-04)
 number of electron      23.9999987 magnetization 
 augmentation part       11.4297631 magnetization 

 Broyden mixing:
  rms(total) = 0.29078E-02    rms(broyden)= 0.29075E-02
  rms(prec ) = 0.31655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6096
  2.3806  2.1184  1.2261  0.7134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.73564641
  Ewald energy   TEWEN  =     -2100.69115835
  -Hartree energ DENC   =      -629.54747961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.45594022
  PAW double counting   =      2509.65623324    -2441.97476796
  entropy T*S    EENTRO =        -0.00535901
  eigenvalues    EBANDS =      -130.43925762
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49173609 eV

  energy without entropy =       -1.48637708  energy(sigma->0) =       -1.48994976


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




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


    POTLOK:  cpu time    0.0023: real time    0.0099
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0711: real time    0.0725
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0749: real time    0.0838

 eigenvalue-minimisations  :   232
 total energy-change (2. order) : 0.6912396E-06  (-0.6826405E-06)
 number of electron      23.9999987 magnetization 
 augmentation part       11.4297631 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.73564641
  Ewald energy   TEWEN  =     -2100.69115835
  -Hartree energ DENC   =      -629.57895656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.45706866
  PAW double counting   =      2510.13513358    -2442.45429016
  entropy T*S    EENTRO =        -0.00536044
  eigenvalues    EBANDS =      -130.40828513
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49173540 eV

  energy without entropy =       -1.48637496  energy(sigma->0) =       -1.48994859


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.7245       2 -39.7245
 
 
 
 E-fermi :   3.0188     XC(G=0): -10.7262     alpha+bet : -6.4336


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1084      2.00000
      2      -6.9004      2.00000
      3      -6.5697      2.00000
      4      -6.5697      2.00000
      5      -6.5298      2.00000
      6      -6.5298      2.00000
      7      -6.0528      2.00000
      8      -6.0528      2.00000
      9      -5.8894      2.00000
     10      -5.8517      2.00000
     11      -5.8517      2.00000
     12      -0.6828      2.00000
     13      -0.2543      2.00000
     14      12.3107      0.00000
     15      16.4323      0.00000
     16      16.9500      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9413      2.00000
      2      -6.7570      2.00000
      3      -6.6426      2.00000
      4      -6.5176      2.00000
      5      -6.3453      2.00000
      6      -6.3122      2.00000
      7      -6.2573      2.00000
      8      -6.1209      2.00000
      9      -6.0927      2.00000
     10      -5.8557      2.00000
     11      -5.2389      2.00000
     12      -0.2434      2.00000
     13       0.7010      2.00000
     14      11.5120      0.00000
     15      13.1118      0.00000
     16      14.3493      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1315      2.00000
      2      -6.9656      2.00000
      3      -6.7065      2.00000
      4      -6.3786      2.00000
      5      -6.3526      2.00000
      6      -6.2408      2.00000
      7      -6.1027      2.00000
      8      -5.8793      2.00000
      9      -5.8658      2.00000
     10      -5.8480      2.00000
     11      -3.0257      2.00000
     12       1.3860      2.00000
     13       3.0698      0.58292
     14       5.6455     -0.00000
     15       9.8109      0.00000
     16      10.9768      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2658      2.00000
      2      -7.1018      2.00000
      3      -6.8997      2.00000
      4      -6.5029      2.00000
      5      -6.2963      2.00000
      6      -6.2028      2.00000
      7      -5.8950      2.00000
      8      -5.8776      2.00000
      9      -5.6120      2.00000
     10      -5.5937      2.00000
     11       0.4435      2.00000
     12       0.8369      2.00000
     13       4.3469     -0.00000
     14       5.3683     -0.00000
     15       5.5838     -0.00000
     16       7.6574     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7972      2.00000
      2      -6.7680      2.00000
      3      -6.5708      2.00000
      4      -6.5392      2.00000
      5      -6.4712      2.00000
      6      -6.3933      2.00000
      7      -6.1512      2.00000
      8      -6.1252      2.00000
      9      -5.9217      2.00000
     10      -5.9172      2.00000
     11      -3.7173      2.00000
     12       0.8255      2.00000
     13       2.3489      2.00002
     14       8.6491      0.00000
     15       9.1109      0.00000
     16      12.9980      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9813      2.00000
      2      -6.8149      2.00000
      3      -6.8043      2.00000
      4      -6.4825      2.00000
      5      -6.3353      2.00000
      6      -6.2866      2.00000
      7      -6.0766      2.00000
      8      -5.9886      2.00000
      9      -5.9434      2.00000
     10      -5.7128      2.00000
     11      -0.7417      2.00000
     12       3.2200     -0.05152
     13       3.6966     -0.00002
     14       5.0945     -0.00000
     15       7.2460     -0.00000
     16       7.9176     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7688      2.00000
      2      -6.4947      2.00000
      3      -6.4947      2.00000
      4      -6.4695      2.00000
      5      -6.4695      2.00000
      6      -6.4379      2.00000
      7      -6.2787      2.00000
      8      -6.1087      2.00000
      9      -5.9765      2.00000
     10      -5.9765      2.00000
     11       2.6754      2.03566
     12       2.6754      2.03566
     13       3.1061      0.33314
     14       6.6971     -0.00000
     15       7.0772     -0.00000
     16       7.0772     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0566      2.00000
      2      -6.9521      2.00000
      3      -6.5681      2.00000
      4      -6.5681      2.00000
      5      -6.5470      2.00000
      6      -6.5470      2.00000
      7      -5.9934      2.00000
      8      -5.9934      2.00000
      9      -5.8941      2.00000
     10      -5.8941      2.00000
     11      -5.2733      2.00000
     12      -3.4467      2.00000
     13       3.5317     -0.00173
     14       8.3277     -0.00000
     15      17.0554      0.00000
     16      17.5863      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8950      2.00000
      2      -6.8010      2.00000
      3      -6.6224      2.00000
      4      -6.5742      2.00000
      5      -6.3508      2.00000
      6      -6.3316      2.00000
      7      -6.2107      2.00000
      8      -6.1446      2.00000
      9      -6.0410      2.00000
     10      -5.9123      2.00000
     11      -4.5845      2.00000
     12      -2.7513      2.00000
     13       4.2144     -0.00000
     14       8.9762      0.00000
     15      12.0512      0.00000
     16      13.5961      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0855      2.00000
      2      -7.0042      2.00000
      3      -6.7550      2.00000
      4      -6.6181      2.00000
      5      -6.1600      2.00000
      6      -6.1453      2.00000
      7      -5.9982      2.00000
      8      -5.9876      2.00000
      9      -5.8546      2.00000
     10      -5.8374      2.00000
     11      -2.4600      2.00000
     12      -0.7413      2.00000
     13       5.9733     -0.00000
     14       6.2528     -0.00000
     15       7.9430     -0.00000
     16      10.5835      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.2175      2.00000
      2      -7.1442      2.00000
      3      -6.9037      2.00000
      4      -6.7354      2.00000
      5      -6.2001      2.00000
      6      -5.9999      2.00000
      7      -5.9954      2.00000
      8      -5.8074      2.00000
      9      -5.6067      2.00000
     10      -5.5978      2.00000
     11       0.8941      2.00000
     12       1.1175      2.00000
     13       3.0150      1.03136
     14       3.0578      0.67647
     15       8.9057      0.00000
     16       9.6120      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7784      2.00000
      2      -6.7615      2.00000
      3      -6.6394      2.00000
      4      -6.6114      2.00000
      5      -6.4505      2.00000
      6      -6.3803      2.00000
      7      -6.1661      2.00000
      8      -6.0346      2.00000
      9      -5.9395      2.00000
     10      -5.8743      2.00000
     11      -3.1385      2.00000
     12      -1.3890      2.00000
     13       5.5233     -0.00000
     14       9.2107      0.00000
     15       9.5192      0.00000
     16      10.2116      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9347      2.00000
      2      -6.8732      2.00000
      3      -6.7726      2.00000
      4      -6.6716      2.00000
      5      -6.3444      2.00000
      6      -6.1234      2.00000
      7      -6.1047      2.00000
      8      -6.0036      2.00000
      9      -5.8564      2.00000
     10      -5.7189      2.00000
     11      -0.2161      2.00000
     12       1.3785      2.00000
     13       4.1115     -0.00000
     14       5.5965     -0.00000
     15       7.8523     -0.00000
     16       8.3253     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6443      2.00000
      2      -6.6408      2.00000
      3      -6.6408      2.00000
      4      -6.4561      2.00000
      5      -6.3822      2.00000
      6      -6.3822      2.00000
      7      -6.2904      2.00000
      8      -6.2288      2.00000
      9      -5.9025      2.00000
     10      -5.9025      2.00000
     11       3.1834      0.00858
     12       3.1834      0.00854
     13       3.7140     -0.00001
     14       4.7952     -0.00000
     15       4.7952     -0.00000
     16       5.2967     -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
-18.231  -0.000  -0.000   0.000  -0.000 -18.261  -0.000  -0.000
 -0.000 -18.225  -0.000   0.000  -0.000  -0.000 -18.256  -0.000
 -0.000  -0.000 -18.227  -0.000   0.000  -0.000  -0.000 -18.258
  0.000   0.000  -0.000 -18.225   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.231  -0.000  -0.000   0.000
-18.261  -0.000  -0.000   0.000  -0.000 -18.272  -0.000  -0.000
 -0.000 -18.256  -0.000   0.000  -0.000  -0.000 -18.266  -0.000
 -0.000  -0.000 -18.258  -0.000   0.000  -0.000  -0.000 -18.268
  0.000   0.000  -0.000 -18.256   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.261  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.124   0.000   0.000   0.000   0.000  -1.071  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.043  -0.000
 -0.000   2.901   0.000  -0.000   0.000  -0.000  -0.774   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   3.245   0.000  -0.000   0.000   0.000  -1.127   0.000   0.000   0.504  -0.105  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   2.901  -0.000   0.000   0.000   0.000  -0.774   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   3.124  -0.000  -0.000   0.000   0.000  -1.071  -0.000   0.000   0.043  -0.000   0.000  -0.004
 -1.071   0.000   0.000  -0.000  -0.000   1.002  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.040   0.000
  0.000  -0.774   0.000   0.000   0.000  -0.000   0.639   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -1.127  -0.000   0.000  -0.000   0.000   0.999  -0.000  -0.000  -0.494   0.118   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.774   0.000  -0.000   0.000   0.000   0.639   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -1.071   0.000   0.000  -0.000  -0.000   1.002   0.000  -0.000  -0.040   0.000  -0.000   0.005
  0.000   0.000   0.504   0.000  -0.000  -0.000  -0.000  -0.494   0.000   0.000   2.727  -0.632  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.105  -0.000   0.000   0.000   0.000   0.118   0.000  -0.000  -0.632   0.238   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.043   0.000  -0.000   0.000  -0.000  -0.040   0.000  -0.000   0.200  -0.000   0.000  -0.035
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.137   0.000   0.000
  0.043  -0.000  -0.000   0.000   0.000  -0.040  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.200  -0.000
 -0.000   0.000   0.000   0.000  -0.004   0.000  -0.000  -0.000   0.000   0.005  -0.000  -0.000  -0.035  -0.000   0.000   0.008
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.021   0.000  -0.000
 -0.004  -0.000   0.000  -0.000  -0.000   0.005  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0032: real time    0.0032
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0090: real time    0.0090
    FORCOR:  cpu time    0.0015: real time    0.0015
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   194.73565   194.73565   194.73565
  Ewald    -637.52241  -637.52230  -825.64663     0.00010     0.00000    -0.00000
  Hartree   245.76081   245.76085   138.09546     0.00003    -0.00000    -0.00000
  E(xc)    -126.67628  -126.67627  -126.96700     0.00001    -0.00000    -0.00000
  Local     126.65604   126.65571   419.38639    -0.00028    -0.00000    -0.00000
  n-local  -168.57233  -168.50385  -168.93853     2.25919    -0.40589    -0.44177
  augment    65.38023    65.38040    65.94879     0.00014     0.00000     0.00000
  Kinetic   300.93865   299.73855   303.27160     9.93919    -1.69677    -1.68854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13454     0.13454    -0.11429     0.00000     0.00000     0.00000
  in kB       4.71410     4.71410    -4.00445     0.00000     0.00000     0.00000
  external pressure =        1.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.73
      direct lattice vectors                 reciprocal lattice vectors
     3.016801724  0.000000000  0.000000000     0.331476872  0.191378261  0.000000000
    -1.508400862  2.612626931 -0.000000000    -0.000000000  0.382756523 -0.000000000
    -0.000000000  0.000000000  5.801669510    -0.000000000  0.000000000  0.172364179

  length of vectors
     3.016801724  3.016801724  5.801669510     0.382756523  0.382756523  0.172364179


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.568E-06   0.329E-04 -.190E-04 -.379E-13   -.234E-16 0.174E-17 0.488E-18   0.466E-07 -.247E-07 -.516E-08
   -.567E-03 0.341E-03 0.568E-06   -.329E-04 0.190E-04 0.379E-13   0.330E-16 -.174E-17 0.813E-18   -.809E-07 0.489E-07 -.516E-08
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.216E-03 0.114E-05   0.179E-14 0.280E-14 0.244E-17   0.954E-17 -.781E-25 0.130E-17   -.343E-07 0.241E-07 -.103E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74175      1.45042        -0.000000      0.000000      0.000000
      1.50840      0.87087      4.35125         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000216      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49173540 eV

  energy  without entropy=       -1.48637496  energy(sigma->0) =       -1.48994859
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2721532E-02-0.272E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.6533726E+01-0.653E+01


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


    POTLOK:  cpu time    0.0030: real time    0.0030


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




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


    WAVPRE:  cpu time    0.0010: real time    0.0025
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.6915: real time    0.7417


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


    POTLOK:  cpu time    0.0084: real time    0.0094
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1064: real time    0.1077
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1182: real time    0.1205

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1359597E+00  (-0.4446265E+00)
 number of electron      24.0000012 magnetization 
 augmentation part       11.3250435 magnetization 

 Broyden mixing:
  rms(total) = 0.23136E+00    rms(broyden)= 0.23130E+00
  rms(prec ) = 0.36212E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66187349
  Ewald energy   TEWEN  =     -2113.71409229
  -Hartree energ DENC   =      -631.17190327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.86137993
  PAW double counting   =      2510.38261978    -2442.70029240
  entropy T*S    EENTRO =        -0.00661338
  eigenvalues    EBANDS =      -119.25913429
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.62769584 eV

  energy without entropy =       -1.62108246  energy(sigma->0) =       -1.62549138


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




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


    POTLOK:  cpu time    0.0024: real time    0.0102
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1070: real time    0.1072
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1130: real time    0.1210

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1127852E+00  (-0.2333891E-01)
 number of electron      24.0000012 magnetization 
 augmentation part       11.4088591 magnetization 

 Broyden mixing:
  rms(total) = 0.90065E-01    rms(broyden)= 0.90059E-01
  rms(prec ) = 0.14099E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0155
  1.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66187349
  Ewald energy   TEWEN  =     -2113.71409229
  -Hartree energ DENC   =      -623.75100613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.58483883
  PAW double counting   =      2512.80261705    -2444.87886646
  entropy T*S    EENTRO =        -0.00800490
  eigenvalues    EBANDS =      -126.53073685
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.51491069 eV

  energy without entropy =       -1.50690578  energy(sigma->0) =       -1.51224239


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




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


    POTLOK:  cpu time    0.0021: real time    0.0101
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1035: real time    0.1046
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1091: real time    0.1182

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1971027E-01  (-0.2066149E-02)
 number of electron      24.0000012 magnetization 
 augmentation part       11.4270678 magnetization 

 Broyden mixing:
  rms(total) = 0.56699E-01    rms(broyden)= 0.56698E-01
  rms(prec ) = 0.72192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6164
  1.2931  1.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66187349
  Ewald energy   TEWEN  =     -2113.71409229
  -Hartree energ DENC   =      -621.91636918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.51809898
  PAW double counting   =      2510.38149481    -2442.57189681
  entropy T*S    EENTRO =        -0.00777728
  eigenvalues    EBANDS =      -128.16499873
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49520042 eV

  energy without entropy =       -1.48742314  energy(sigma->0) =       -1.49260799


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




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


    POTLOK:  cpu time    0.0022: real time    0.0096
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1055: real time    0.1064
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1113: real time    0.1196

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.4708844E-02  (-0.6980522E-03)
 number of electron      24.0000012 magnetization 
 augmentation part       11.4260883 magnetization 

 Broyden mixing:
  rms(total) = 0.12183E-01    rms(broyden)= 0.12183E-01
  rms(prec ) = 0.12983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7199
  2.2044  1.3290  1.6262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66187349
  Ewald energy   TEWEN  =     -2113.71409229
  -Hartree energ DENC   =      -621.63887140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.50964751
  PAW double counting   =      2509.63919941    -2442.01993286
  entropy T*S    EENTRO =        -0.00740744
  eigenvalues    EBANDS =      -128.23937456
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49049157 eV

  energy without entropy =       -1.48308413  energy(sigma->0) =       -1.48802243


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




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


    POTLOK:  cpu time    0.0019: real time    0.0100
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1080: real time    0.1088
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1134: real time    0.1223

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2648350E-04  (-0.6308934E-04)
 number of electron      24.0000012 magnetization 
 augmentation part       11.4286543 magnetization 

 Broyden mixing:
  rms(total) = 0.62127E-02    rms(broyden)= 0.62122E-02
  rms(prec ) = 0.65204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6492
  2.2929  2.2929  1.2065  0.8046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66187349
  Ewald energy   TEWEN  =     -2113.71409229
  -Hartree energ DENC   =      -621.44603083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.50246710
  PAW double counting   =      2512.71111926    -2445.08335508
  entropy T*S    EENTRO =        -0.00738288
  eigenvalues    EBANDS =      -128.43358339
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49051806 eV

  energy without entropy =       -1.48313518  energy(sigma->0) =       -1.48805710


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




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


    POTLOK:  cpu time    0.0022: real time    0.0094
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0910: real time    0.0917
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0946: real time    0.1026

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1155582E-05  (-0.2279758E-05)
 number of electron      24.0000012 magnetization 
 augmentation part       11.4286543 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66187349
  Ewald energy   TEWEN  =     -2113.71409229
  -Hartree energ DENC   =      -621.49923321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.50437054
  PAW double counting   =      2513.98356367    -2446.35565287
  entropy T*S    EENTRO =        -0.00739453
  eigenvalues    EBANDS =      -128.38241829
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49051690 eV

  energy without entropy =       -1.48312237  energy(sigma->0) =       -1.48805206


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.6355       2 -39.6355
 
 
 
 E-fermi :   3.0956     XC(G=0): -10.8079     alpha+bet : -6.5303


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0262      2.00000
      2      -6.7827      2.00000
      3      -6.4791      2.00000
      4      -6.4791      2.00000
      5      -6.4327      2.00000
      6      -6.4327      2.00000
      7      -5.9892      2.00000
      8      -5.9892      2.00000
      9      -5.8982      2.00000
     10      -5.7563      2.00000
     11      -5.7563      2.00000
     12      -0.3466      2.00000
     13      -0.1516      2.00000
     14      13.0566      0.00000
     15      16.9226      0.00000
     16      17.1985      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8616      2.00000
      2      -6.6489      2.00000
      3      -6.5584      2.00000
      4      -6.4182      2.00000
      5      -6.2571      2.00000
      6      -6.2186      2.00000
      7      -6.1895      2.00000
      8      -6.0605      2.00000
      9      -5.9998      2.00000
     10      -5.7559      2.00000
     11      -5.2390      2.00000
     12       0.0858      2.00000
     13       0.8115      2.00000
     14      11.4562      0.00000
     15      13.8420      0.00000
     16      14.2628      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0465      2.00000
      2      -6.8578      2.00000
      3      -6.6393      2.00000
      4      -6.2806      2.00000
      5      -6.2794      2.00000
      6      -6.1852      2.00000
      7      -6.0150      2.00000
      8      -5.7831      2.00000
      9      -5.7727      2.00000
     10      -5.7617      2.00000
     11      -3.0192      2.00000
     12       1.6872      2.00000
     13       3.1904      0.28896
     14       5.6151     -0.00000
     15      10.0321      0.00000
     16      11.1331      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1794      2.00000
      2      -6.9927      2.00000
      3      -6.8349      2.00000
      4      -6.3982      2.00000
      5      -6.2427      2.00000
      6      -6.1351      2.00000
      7      -5.7901      2.00000
      8      -5.7854      2.00000
      9      -5.5330      2.00000
     10      -5.5107      2.00000
     11       0.4444      2.00000
     12       0.8332      2.00000
     13       4.5881     -0.00000
     14       5.6314     -0.00000
     15       5.6880     -0.00000
     16       7.8266     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7140      2.00000
      2      -6.6894      2.00000
      3      -6.4715      2.00000
      4      -6.4699      2.00000
      5      -6.3620      2.00000
      6      -6.3203      2.00000
      7      -6.0738      2.00000
      8      -6.0532      2.00000
      9      -5.8321      2.00000
     10      -5.8147      2.00000
     11      -3.7090      2.00000
     12       1.1360      2.00000
     13       2.4680      2.00008
     14       8.5972      0.00000
     15       9.0724      0.00000
     16      13.2132      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.8996      2.00000
      2      -6.7428      2.00000
      3      -6.7138      2.00000
      4      -6.3970      2.00000
      5      -6.2626      2.00000
      6      -6.2131      2.00000
      7      -5.9942      2.00000
      8      -5.8750      2.00000
      9      -5.8564      2.00000
     10      -5.6206      2.00000
     11      -0.7429      2.00000
     12       3.3450     -0.07077
     13       3.8197     -0.00000
     14       5.2145     -0.00000
     15       7.2718     -0.00000
     16       8.0867     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7200      2.00000
      2      -6.4293      2.00000
      3      -6.4293      2.00000
      4      -6.3880      2.00000
      5      -6.3880      2.00000
      6      -6.3553      2.00000
      7      -6.1763      2.00000
      8      -5.9844      2.00000
      9      -5.8743      2.00000
     10      -5.8743      2.00000
     11       2.6509      2.00728
     12       2.6510      2.00729
     13       3.0979      0.98018
     14       6.9113     -0.00000
     15       7.3275     -0.00000
     16       7.3275     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.9656      2.00000
      2      -6.8432      2.00000
      3      -6.4794      2.00000
      4      -6.4794      2.00000
      5      -6.4544      2.00000
      6      -6.4544      2.00000
      7      -5.9182      2.00000
      8      -5.9182      2.00000
      9      -5.8036      2.00000
     10      -5.8036      2.00000
     11      -5.2549      2.00000
     12      -3.3471      2.00000
     13       3.9089     -0.00000
     14       8.8981      0.00000
     15      17.0295      0.00000
     16      17.5144      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8076      2.00000
      2      -6.6981      2.00000
      3      -6.5382      2.00000
      4      -6.4887      2.00000
      5      -6.2670      2.00000
      6      -6.2432      2.00000
      7      -6.1292      2.00000
      8      -6.0576      2.00000
      9      -5.9649      2.00000
     10      -5.8189      2.00000
     11      -4.5542      2.00000
     12      -2.6378      2.00000
     13       4.5777     -0.00000
     14       9.5294      0.00000
     15      12.0205      0.00000
     16      13.6317      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.9936      2.00000
      2      -6.9026      2.00000
      3      -6.6938      2.00000
      4      -6.5482      2.00000
      5      -6.0942      2.00000
      6      -6.0539      2.00000
      7      -5.9003      2.00000
      8      -5.8909      2.00000
      9      -5.7692      2.00000
     10      -5.7461      2.00000
     11      -2.4296      2.00000
     12      -0.6244      2.00000
     13       6.1060     -0.00000
     14       6.4218     -0.00000
     15       8.0527     -0.00000
     16      11.0693      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1229      2.00000
      2      -7.0450      2.00000
      3      -6.8386      2.00000
      4      -6.6637      2.00000
      5      -6.1338      2.00000
      6      -5.9061      2.00000
      7      -5.9059      2.00000
      8      -5.7008      2.00000
      9      -5.5264      2.00000
     10      -5.5156      2.00000
     11       0.9210      2.00000
     12       1.1315      2.00000
     13       3.1313      0.70321
     14       3.1343      0.67953
     15       9.2454      0.00000
     16       9.9283      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7031      2.00000
      2      -6.6719      2.00000
      3      -6.5687      2.00000
      4      -6.5166      2.00000
      5      -6.3651      2.00000
      6      -6.2881      2.00000
      7      -6.0986      2.00000
      8      -5.9444      2.00000
      9      -5.8441      2.00000
     10      -5.7785      2.00000
     11      -3.1060      2.00000
     12      -1.2702      2.00000
     13       5.8623     -0.00000
     14       9.1883      0.00000
     15       9.5563      0.00000
     16      10.5863      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.8486      2.00000
      2      -6.7931      2.00000
      3      -6.6909      2.00000
      4      -6.6014      2.00000
      5      -6.2795      2.00000
      6      -6.0310      2.00000
      7      -6.0120      2.00000
      8      -5.9054      2.00000
      9      -5.7677      2.00000
     10      -5.6212      2.00000
     11      -0.1941      2.00000
     12       1.4794      2.00000
     13       4.1214     -0.00000
     14       5.6848     -0.00000
     15       7.9150     -0.00000
     16       8.5573      0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.5842      2.00000
      2      -6.5842      2.00000
      3      -6.5813      2.00000
      4      -6.3724      2.00000
      5      -6.2936      2.00000
      6      -6.2936      2.00000
      7      -6.1910      2.00000
      8      -6.1226      2.00000
      9      -5.7965      2.00000
     10      -5.7965      2.00000
     11       3.1796      0.35371
     12       3.1796      0.35361
     13       3.7414     -0.00005
     14       4.8717     -0.00000
     15       4.8717     -0.00000
     16       5.4116     -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
-18.178  -0.000  -0.000   0.000  -0.000 -18.210  -0.000  -0.000
 -0.000 -18.174  -0.000   0.000  -0.000  -0.000 -18.205  -0.000
 -0.000  -0.000 -18.175  -0.000   0.000  -0.000  -0.000 -18.207
  0.000   0.000  -0.000 -18.174   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.178  -0.000  -0.000   0.000
-18.210  -0.000  -0.000   0.000  -0.000 -18.222  -0.000  -0.000
 -0.000 -18.205  -0.000   0.000  -0.000  -0.000 -18.218  -0.000
 -0.000  -0.000 -18.207  -0.000   0.000  -0.000  -0.000 -18.219
  0.000   0.000  -0.000 -18.205   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.210  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.144  -0.000  -0.000  -0.000   0.000  -1.086   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.050  -0.000
  0.000   2.908   0.000  -0.000   0.000   0.000  -0.788   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   3.317  -0.000  -0.000   0.000  -0.000  -1.199   0.000   0.000   0.454  -0.078  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   2.908  -0.000  -0.000   0.000   0.000  -0.788  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   3.144  -0.000  -0.000   0.000   0.000  -1.086  -0.000   0.000   0.050  -0.000   0.000  -0.005
 -1.086   0.000   0.000   0.000  -0.000   1.012  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.047   0.000
 -0.000  -0.788  -0.000   0.000  -0.000  -0.000   0.659   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -1.199   0.000   0.000  -0.000   0.000   1.071   0.000  -0.000  -0.446   0.092   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.788   0.000  -0.000  -0.000   0.000   0.659   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -1.086   0.000   0.000  -0.000  -0.000   1.012   0.000  -0.000  -0.047   0.000  -0.000   0.006
  0.000   0.000   0.454  -0.000  -0.000  -0.000   0.000  -0.446  -0.000   0.000   2.741  -0.641   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.078   0.000   0.000   0.000   0.000   0.092   0.000  -0.000  -0.641   0.245  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.050  -0.000  -0.000   0.000  -0.000  -0.047   0.000  -0.000   0.200   0.000   0.000  -0.035
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.145   0.000   0.000
  0.050   0.000  -0.000  -0.000   0.000  -0.047   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.200  -0.000
 -0.000  -0.000   0.000   0.000  -0.005   0.000   0.000  -0.000   0.000   0.006   0.000  -0.000  -0.035   0.000  -0.000   0.008
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.023   0.000   0.000
 -0.005  -0.000   0.000   0.000  -0.000   0.006  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0021: real time    0.0021
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0087: real time    0.0087
    FORCOR:  cpu time    0.0014: real time    0.0014
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   197.66187   197.66187   197.66187
  Ewald    -651.92062  -651.92050  -809.87324     0.00011    -0.00000    -0.00000
  Hartree   237.06542   237.06546   147.41436     0.00004    -0.00000    -0.00000
  E(xc)    -126.72155  -126.72154  -126.98343     0.00001    -0.00000    -0.00000
  Local     146.60576   146.60541   391.57762    -0.00030    -0.00000    -0.00000
  n-local  -168.49285  -168.38540  -168.69960     2.22339    -0.42063    -0.45980
  augment    65.42652    65.42668    65.93581     0.00014     0.00001     0.00000
  Kinetic   300.98051   299.96300   303.31409     9.75849    -1.74762    -1.73851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15002     0.15002     0.34748     0.00000    -0.00000     0.00000
  in kB       5.33542     5.33542    12.35785     0.00000    -0.00000     0.00000
  external pressure =        7.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.05
      direct lattice vectors                 reciprocal lattice vectors
     3.024025785  0.000000000  0.000000000     0.330685011  0.190921080  0.000000000
    -1.512012893  2.618883152 -0.000000000    -0.000000000  0.381842160 -0.000000000
    -0.000000000  0.000000000  5.688504291    -0.000000000  0.000000000  0.175793135

  length of vectors
     3.024025785  3.024025785  5.688504291     0.381842160  0.381842160  0.175793135


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.664E-06   0.381E-04 -.220E-04 -.366E-13   -.243E-16 -.104E-16 0.515E-18   0.941E-07 -.505E-07 -.711E-08
   -.565E-03 0.341E-03 0.664E-06   -.381E-04 0.220E-04 0.366E-13   0.312E-16 0.104E-16 -.515E-18   -.158E-06 0.951E-07 -.711E-08
 -----------------------------------------------------------------------------------------------
   -.323E-03 0.215E-03 0.133E-05   0.205E-14 -.178E-14 0.180E-17   0.694E-17 -.260E-24 0.000E+00   -.639E-07 0.446E-07 -.142E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74592      1.42213         0.000000      0.000000      0.000000
      1.51201      0.87296      4.26638        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000323      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49051690 eV

  energy  without entropy=       -1.48312237  energy(sigma->0) =       -1.48805206
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1218498E-02 0.122E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1302293E+02-0.130E+02


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


    POTLOK:  cpu time    0.0030: real time    0.0030


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




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


    WAVPRE:  cpu time    0.0010: real time    0.0025
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0030: real time    0.0031
     LOOP+:  cpu time    0.6904: real time    0.7450


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


    POTLOK:  cpu time    0.0071: real time    0.0098
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1060: real time    0.1074
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1164: real time    0.1206

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6606914E-01  (-0.2067634E+00)
 number of electron      24.0000005 magnetization 
 augmentation part       11.4987654 magnetization 

 Broyden mixing:
  rms(total) = 0.16805E+00    rms(broyden)= 0.16801E+00
  rms(prec ) = 0.25088E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.66963734
  Ewald energy   TEWEN  =     -2104.91314588
  -Hartree energ DENC   =      -620.33114919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.23658460
  PAW double counting   =      2514.36288259    -2446.73297805
  entropy T*S    EENTRO =        -0.00472344
  eigenvalues    EBANDS =      -136.16216177
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.55658720 eV

  energy without entropy =       -1.55186376  energy(sigma->0) =       -1.55501272


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




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


    POTLOK:  cpu time    0.0017: real time    0.0095
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1055: real time    0.1066
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1107: real time    0.1196

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.5248701E-01  (-0.1081698E-01)
 number of electron      24.0000005 magnetization 
 augmentation part       11.4427680 magnetization 

 Broyden mixing:
  rms(total) = 0.64128E-01    rms(broyden)= 0.64124E-01
  rms(prec ) = 0.98211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9534
  0.9534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.66963734
  Ewald energy   TEWEN  =     -2104.91314588
  -Hartree energ DENC   =      -625.28412979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.41531749
  PAW double counting   =      2513.90638025    -2446.45129060
  entropy T*S    EENTRO =        -0.00589818
  eigenvalues    EBANDS =      -131.15943740
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.50410018 eV

  energy without entropy =       -1.49820200  energy(sigma->0) =       -1.50213412


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




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


    POTLOK:  cpu time    0.0018: real time    0.0100
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1095: real time    0.1104
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1148: real time    0.1239

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.9237034E-02  (-0.9450416E-03)
 number of electron      24.0000005 magnetization 
 augmentation part       11.4300333 magnetization 

 Broyden mixing:
  rms(total) = 0.43098E-01    rms(broyden)= 0.43097E-01
  rms(prec ) = 0.53698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5866
  1.3025  1.8706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.66963734
  Ewald energy   TEWEN  =     -2104.91314588
  -Hartree energ DENC   =      -626.57410934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.46031400
  PAW double counting   =      2515.36944317    -2447.84035342
  entropy T*S    EENTRO =        -0.00616231
  eigenvalues    EBANDS =      -129.97895330
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49486315 eV

  energy without entropy =       -1.48870084  energy(sigma->0) =       -1.49280905


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




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


    POTLOK:  cpu time    0.0023: real time    0.0121
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1069: real time    0.1087
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1127: real time    0.1244

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.2520286E-02  (-0.3360029E-03)
 number of electron      24.0000005 magnetization 
 augmentation part       11.4299150 magnetization 

 Broyden mixing:
  rms(total) = 0.86013E-02    rms(broyden)= 0.86009E-02
  rms(prec ) = 0.92885E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8153
  2.5737  1.2864  1.5856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.66963734
  Ewald energy   TEWEN  =     -2104.91314588
  -Hartree energ DENC   =      -626.86562207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.46903512
  PAW double counting   =      2515.50506893    -2447.83738865
  entropy T*S    EENTRO =        -0.00620347
  eigenvalues    EBANDS =      -129.83219078
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234286 eV

  energy without entropy =       -1.48613939  energy(sigma->0) =       -1.49027504


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




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


    POTLOK:  cpu time    0.0018: real time    0.0092
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1056: real time    0.1063
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1109: real time    0.1190

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.3840805E-06  (-0.3216947E-04)
 number of electron      24.0000005 magnetization 
 augmentation part       11.4281757 magnetization 

 Broyden mixing:
  rms(total) = 0.33698E-02    rms(broyden)= 0.33693E-02
  rms(prec ) = 0.39010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6214
  2.5855  1.9627  1.2248  0.7128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.66963734
  Ewald energy   TEWEN  =     -2104.91314588
  -Hartree energ DENC   =      -627.01964850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47462236
  PAW double counting   =      2512.86723685    -2445.19281906
  entropy T*S    EENTRO =        -0.00620924
  eigenvalues    EBANDS =      -129.69048294
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234248 eV

  energy without entropy =       -1.48613324  energy(sigma->0) =       -1.49027273


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




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


    POTLOK:  cpu time    0.0020: real time    0.0100
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0805: real time    0.0811
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0839: real time    0.0924

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.6092205E-05  (-0.1275576E-05)
 number of electron      24.0000005 magnetization 
 augmentation part       11.4281757 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.66963734
  Ewald energy   TEWEN  =     -2104.91314588
  -Hartree energ DENC   =      -626.97780696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47316045
  PAW double counting   =      2512.08075979    -2444.40954962
  entropy T*S    EENTRO =        -0.00620378
  eigenvalues    EBANDS =      -129.72765431
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49233639 eV

  energy without entropy =       -1.48613261  energy(sigma->0) =       -1.49026846


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.6937       2 -39.6937
 
 
 
 E-fermi :   3.0457     XC(G=0): -10.7525     alpha+bet : -6.4645


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0804      2.00000
      2      -6.8615      2.00000
      3      -6.5391      2.00000
      4      -6.5391      2.00000
      5      -6.4972      2.00000
      6      -6.4971      2.00000
      7      -6.0306      2.00000
      8      -6.0306      2.00000
      9      -5.8921      2.00000
     10      -5.8196      2.00000
     11      -5.8196      2.00000
     12      -0.5756      2.00000
     13      -0.2225      2.00000
     14      12.5477      0.00000
     15      16.6751      0.00000
     16      16.9418      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9141      2.00000
      2      -6.7208      2.00000
      3      -6.6142      2.00000
      4      -6.4843      2.00000
      5      -6.3155      2.00000
      6      -6.2807      2.00000
      7      -6.2338      2.00000
      8      -6.0997      2.00000
      9      -6.0615      2.00000
     10      -5.8222      2.00000
     11      -5.2390      2.00000
     12      -0.1385      2.00000
     13       0.7354      2.00000
     14      11.4938      0.00000
     15      13.3441      0.00000
     16      14.3213      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1026      2.00000
      2      -6.9295      2.00000
      3      -6.6833      2.00000
      4      -6.3453      2.00000
      5      -6.3282      2.00000
      6      -6.2211      2.00000
      7      -6.0731      2.00000
      8      -5.8437      2.00000
      9      -5.8377      2.00000
     10      -5.8188      2.00000
     11      -3.0236      2.00000
     12       1.4818      2.00000
     13       3.1074      0.50452
     14       5.6356     -0.00000
     15       9.8812      0.00000
     16      11.0263      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2365      2.00000
      2      -7.0653      2.00000
      3      -6.8773      2.00000
      4      -6.4678      2.00000
      5      -6.2773      2.00000
      6      -6.1798      2.00000
      7      -5.8585      2.00000
      8      -5.8480      2.00000
      9      -5.5850      2.00000
     10      -5.5656      2.00000
     11       0.4438      2.00000
     12       0.8358      2.00000
     13       4.4235     -0.00000
     14       5.4518     -0.00000
     15       5.6160     -0.00000
     16       7.7105     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7688      2.00000
      2      -6.7410      2.00000
      3      -6.5377      2.00000
      4      -6.5152      2.00000
      5      -6.4349      2.00000
      6      -6.3681      2.00000
      7      -6.1249      2.00000
      8      -6.1007      2.00000
      9      -5.8883      2.00000
     10      -5.8860      2.00000
     11      -3.7146      2.00000
     12       0.9243      2.00000
     13       2.3860      2.00003
     14       8.6322      0.00000
     15       9.0983      0.00000
     16      13.0666      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9534      2.00000
      2      -6.7828      2.00000
      3      -6.7809      2.00000
      4      -6.4531      2.00000
      5      -6.3107      2.00000
      6      -6.2617      2.00000
      7      -6.0484      2.00000
      8      -5.9508      2.00000
      9      -5.9144      2.00000
     10      -5.6817      2.00000
     11      -0.7421      2.00000
     12       3.2697     -0.06700
     13       3.7257     -0.00002
     14       5.1318     -0.00000
     15       7.2582     -0.00000
     16       7.9670     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7513      2.00000
      2      -6.4720      2.00000
      3      -6.4720      2.00000
      4      -6.4418      2.00000
      5      -6.4418      2.00000
      6      -6.4098      2.00000
      7      -6.2444      2.00000
      8      -6.0674      2.00000
      9      -5.9424      2.00000
     10      -5.9424      2.00000
     11       2.6675      2.02237
     12       2.6675      2.02238
     13       3.1035      0.53327
     14       6.7654     -0.00000
     15       7.1567     -0.00000
     16       7.1567     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0259      2.00000
      2      -6.9159      2.00000
      3      -6.5380      2.00000
      4      -6.5380      2.00000
      5      -6.5157      2.00000
      6      -6.5157      2.00000
      7      -5.9676      2.00000
      8      -5.9676      2.00000
      9      -5.8636      2.00000
     10      -5.8636      2.00000
     11      -5.2674      2.00000
     12      -3.4148      2.00000
     13       3.6508     -0.00016
     14       8.5086      0.00000
     15      17.0467      0.00000
     16      17.5691      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8654      2.00000
      2      -6.7666      2.00000
      3      -6.5938      2.00000
      4      -6.5450      2.00000
      5      -6.3222      2.00000
      6      -6.3016      2.00000
      7      -6.1832      2.00000
      8      -6.1153      2.00000
      9      -6.0151      2.00000
     10      -5.8809      2.00000
     11      -4.5748      2.00000
     12      -2.7149      2.00000
     13       4.3291     -0.00000
     14       9.1517      0.00000
     15      12.0409      0.00000
     16      13.6070      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0544      2.00000
      2      -6.9700      2.00000
      3      -6.7340      2.00000
      4      -6.5941      2.00000
      5      -6.1371      2.00000
      6      -6.1145      2.00000
      7      -5.9624      2.00000
      8      -5.9579      2.00000
      9      -5.8257      2.00000
     10      -5.8067      2.00000
     11      -2.4503      2.00000
     12      -0.7039      2.00000
     13       6.0337     -0.00000
     14       6.2883     -0.00000
     15       7.9767     -0.00000
     16      10.7377      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1857      2.00000
      2      -7.1105      2.00000
      3      -6.8816      2.00000
      4      -6.7107      2.00000
      5      -6.1771      2.00000
      6      -5.9682      2.00000
      7      -5.9654      2.00000
      8      -5.7718      2.00000
      9      -5.5794      2.00000
     10      -5.5699      2.00000
     11       0.9027      2.00000
     12       1.1221      2.00000
     13       3.0529      0.93955
     14       3.0811      0.70610
     15       9.0127      0.00000
     16       9.7118      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7523      2.00000
      2      -6.7311      2.00000
      3      -6.6149      2.00000
      4      -6.5798      2.00000
      5      -6.4216      2.00000
      6      -6.3494      2.00000
      7      -6.1427      2.00000
      8      -6.0042      2.00000
      9      -5.9075      2.00000
     10      -5.8421      2.00000
     11      -3.1281      2.00000
     12      -1.3510      2.00000
     13       5.6303     -0.00000
     14       9.2031      0.00000
     15       9.5366      0.00000
     16      10.3352      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9053      2.00000
      2      -6.8452      2.00000
      3      -6.7457      2.00000
      4      -6.6476      2.00000
      5      -6.3219      2.00000
      6      -6.0920      2.00000
      7      -6.0737      2.00000
      8      -5.9705      2.00000
      9      -5.8266      2.00000
     10      -5.6861      2.00000
     11      -0.2091      2.00000
     12       1.4108      2.00000
     13       4.1145     -0.00000
     14       5.6244     -0.00000
     15       7.8793     -0.00000
     16       8.3917     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6224      2.00000
      2      -6.6210      2.00000
      3      -6.6210      2.00000
      4      -6.4277      2.00000
      5      -6.3523      2.00000
      6      -6.3523      2.00000
      7      -6.2570      2.00000
      8      -6.1932      2.00000
      9      -5.8671      2.00000
     10      -5.8671      2.00000
     11       3.1820      0.09346
     12       3.1821      0.09340
     13       3.7226     -0.00002
     14       4.8194     -0.00000
     15       4.8194     -0.00000
     16       5.3333     -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
-18.213  -0.000  -0.000   0.000  -0.000 -18.244  -0.000  -0.000
 -0.000 -18.207  -0.000   0.000  -0.000  -0.000 -18.238  -0.000
 -0.000  -0.000 -18.209  -0.000   0.000  -0.000  -0.000 -18.240
  0.000   0.000  -0.000 -18.207   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.213  -0.000  -0.000   0.000
-18.244  -0.000  -0.000   0.000  -0.000 -18.255  -0.000  -0.000
 -0.000 -18.238  -0.000   0.000  -0.000  -0.000 -18.249  -0.000
 -0.000  -0.000 -18.240  -0.000   0.000  -0.000  -0.000 -18.251
  0.000   0.000  -0.000 -18.238   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.244  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.121  -0.000  -0.000   0.000  -0.000  -1.070   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.045  -0.000
 -0.000   2.900   0.000   0.000  -0.000   0.000  -0.777   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   3.258   0.000  -0.000  -0.000  -0.000  -1.143   0.000   0.000   0.487  -0.096  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   2.900   0.000   0.000   0.000  -0.000  -0.777   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   3.121  -0.000  -0.000   0.000   0.000  -1.070  -0.000   0.000   0.045  -0.000  -0.000  -0.005
 -1.070   0.000   0.000   0.000  -0.000   1.003   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.042   0.000
  0.000  -0.777   0.000   0.000  -0.000   0.000   0.648  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -1.143   0.000   0.000  -0.000  -0.000   1.018   0.000  -0.000  -0.478   0.110   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.777   0.000   0.000  -0.000   0.000   0.648   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -1.070   0.000  -0.000  -0.000   0.000   1.003   0.000  -0.000  -0.042   0.000  -0.000   0.006
  0.000   0.000   0.487  -0.000  -0.000  -0.000  -0.000  -0.478  -0.000   0.000   2.738  -0.638   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.096   0.000   0.000   0.000   0.000   0.110   0.000  -0.000  -0.638   0.241   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.045   0.000   0.000   0.000  -0.000  -0.042  -0.000   0.000   0.200   0.000  -0.000  -0.035
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.140  -0.000   0.000
  0.045   0.000   0.000  -0.000   0.000  -0.042   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000   0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.035  -0.000  -0.000   0.008
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.022   0.000   0.000
 -0.005  -0.000  -0.000  -0.000   0.000   0.006  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0021: real time    0.0021
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0032: real time    0.0032
    STRESS:  cpu time    0.0086: real time    0.0086
    FORCOR:  cpu time    0.0015: real time    0.0015
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   195.66964   195.66964   195.66964
  Ewald    -642.21852  -642.21840  -820.47644     0.00010     0.00000    -0.00000
  Hartree   242.87908   242.87912   141.18279     0.00003    -0.00000    -0.00000
  E(xc)    -126.69356  -126.69354  -126.97563     0.00001    -0.00000    -0.00000
  Local     133.22230   133.22196   410.21806    -0.00029    -0.00000    -0.00000
  n-local  -168.55137  -168.47304  -168.86140     2.24687    -0.41092    -0.44800
  augment    65.38123    65.38139    65.92451     0.00014     0.00000     0.00000
  Kinetic   300.95390   299.80074   303.29442     9.89146    -1.71387    -1.70534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10528     0.10528    -0.02406     0.00000     0.00000     0.00000
  in kB       3.70646     3.70646    -0.84699     0.00000     0.00000     0.00000
  external pressure =        2.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.51
      direct lattice vectors                 reciprocal lattice vectors
     3.019140354  0.000000000  0.000000000     0.331220110  0.191230020  0.000000000
    -1.509570177  2.614652244 -0.000000000    -0.000000000  0.382460039 -0.000000000
    -0.000000000  0.000000000  5.765034775    -0.000000000  0.000000000  0.173459491

  length of vectors
     3.019140354  3.019140354  5.765034775     0.382460039  0.382460039  0.173459491


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.586E-06   0.345E-04 -.199E-04 -.376E-13   -.104E-16 0.438E-21 0.000E+00   -.621E-07 0.328E-07 0.727E-08
   -.566E-03 0.341E-03 0.586E-06   -.345E-04 0.199E-04 0.376E-13   0.520E-17 -.438E-21 0.000E+00   0.111E-06 -.670E-07 0.727E-08
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.215E-03 0.117E-05   -.210E-14 -.757E-14 -.124E-17   -.520E-17 -.303E-24 0.000E+00   0.487E-07 -.342E-07 0.145E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74310      1.44126         0.000000      0.000000      0.000000
      1.50957      0.87155      4.32378        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49233639 eV

  energy  without entropy=       -1.48613261  energy(sigma->0) =       -1.49026846
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1819486E-02-0.182E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.8800946E+01 0.880E+01


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


    POTLOK:  cpu time    0.0030: real time    0.0029


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




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


    WAVPRE:  cpu time    0.0009: real time    0.0029
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.6799: real time    0.7410


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


    POTLOK:  cpu time    0.0088: real time    0.0099
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1052: real time    0.1062
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1172: real time    0.1193

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2845648E-02  (-0.9221182E-02)
 number of electron      24.0000010 magnetization 
 augmentation part       11.4137689 magnetization 

 Broyden mixing:
  rms(total) = 0.34618E-01    rms(broyden)= 0.34610E-01
  rms(prec ) = 0.52837E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       196.08993420
  Ewald energy   TEWEN  =     -2106.79271860
  -Hartree energ DENC   =      -627.19803711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.53017169
  PAW double counting   =      2511.78068236    -2444.11326709
  entropy T*S    EENTRO =        -0.00670658
  eigenvalues    EBANDS =      -128.10371358
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49518813 eV

  energy without entropy =       -1.48848155  energy(sigma->0) =       -1.49295260


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




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


    POTLOK:  cpu time    0.0018: real time    0.0096
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1099: real time    0.1100
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1152: real time    0.1230

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2388162E-02  (-0.4887613E-03)
 number of electron      24.0000010 magnetization 
 augmentation part       11.4257288 magnetization 

 Broyden mixing:
  rms(total) = 0.13247E-01    rms(broyden)= 0.13247E-01
  rms(prec ) = 0.20493E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9844
  0.9844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       196.08993420
  Ewald energy   TEWEN  =     -2106.79271860
  -Hartree energ DENC   =      -626.13075675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.49108741
  PAW double counting   =      2511.95515474    -2444.25090547
  entropy T*S    EENTRO =        -0.00663376
  eigenvalues    EBANDS =      -129.16642832
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49279997 eV

  energy without entropy =       -1.48616621  energy(sigma->0) =       -1.49058871


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




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


    POTLOK:  cpu time    0.0092: real time    0.0094
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1037: real time    0.1044
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1163: real time    0.1173

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4087317E-03  (-0.4312900E-04)
 number of electron      24.0000010 magnetization 
 augmentation part       11.4284070 magnetization 

 Broyden mixing:
  rms(total) = 0.86541E-02    rms(broyden)= 0.86539E-02
  rms(prec ) = 0.10860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6057
  1.3000  1.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       196.08993420
  Ewald energy   TEWEN  =     -2106.79271860
  -Hartree energ DENC   =      -625.86056961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.48149539
  PAW double counting   =      2511.60069156    -2443.91278652
  entropy T*S    EENTRO =        -0.00659541
  eigenvalues    EBANDS =      -129.41030882
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49239123 eV

  energy without entropy =       -1.48579582  energy(sigma->0) =       -1.49019276


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




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


    POTLOK:  cpu time    0.0019: real time    0.0098
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1076: real time    0.1084
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1131: real time    0.1218

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.9652885E-04  (-0.1490880E-04)
 number of electron      24.0000010 magnetization 
 augmentation part       11.4282896 magnetization 

 Broyden mixing:
  rms(total) = 0.17714E-02    rms(broyden)= 0.17712E-02
  rms(prec ) = 0.19080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7908
  2.4263  1.3200  1.6262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       196.08993420
  Ewald energy   TEWEN  =     -2106.79271860
  -Hartree energ DENC   =      -625.81258778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.48008623
  PAW double counting   =      2511.52295272    -2443.86422144
  entropy T*S    EENTRO =        -0.00657570
  eigenvalues    EBANDS =      -129.42763090
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49229471 eV

  energy without entropy =       -1.48571900  energy(sigma->0) =       -1.49010280


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




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


    POTLOK:  cpu time    0.0019: real time    0.0095
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0729: real time    0.0729
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0761: real time    0.0838

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1093034E-05  (-0.1420648E-05)
 number of electron      24.0000010 magnetization 
 augmentation part       11.4282896 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       196.08993420
  Ewald energy   TEWEN  =     -2106.79271860
  -Hartree energ DENC   =      -625.77784640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47880663
  PAW double counting   =      2512.03973482    -2444.38070212
  entropy T*S    EENTRO =        -0.00657308
  eigenvalues    EBANDS =      -129.46139782
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49229580 eV

  energy without entropy =       -1.48572271  energy(sigma->0) =       -1.49010477


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.6827       2 -39.6827
 
 
 
 E-fermi :   3.0569     XC(G=0): -10.7642     alpha+bet : -6.4784


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0695      2.00000
      2      -6.8456      2.00000
      3      -6.5276      2.00000
      4      -6.5276      2.00000
      5      -6.4848      2.00000
      6      -6.4847      2.00000
      7      -6.0225      2.00000
      8      -6.0225      2.00000
      9      -5.8933      2.00000
     10      -5.8071      2.00000
     11      -5.8071      2.00000
     12      -0.5278      2.00000
     13      -0.2074      2.00000
     14      12.6546      0.00000
     15      16.7840      0.00000
     16      16.9389      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9037      2.00000
      2      -6.7064      2.00000
      3      -6.6035      2.00000
      4      -6.4713      2.00000
      5      -6.3043      2.00000
      6      -6.2688      2.00000
      7      -6.2251      2.00000
      8      -6.0921      2.00000
      9      -6.0493      2.00000
     10      -5.8091      2.00000
     11      -5.2391      2.00000
     12      -0.0917      2.00000
     13       0.7516      2.00000
     14      11.4856      0.00000
     15      13.4488      0.00000
     16      14.3087      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0917      2.00000
      2      -6.9154      2.00000
      3      -6.6746      2.00000
      4      -6.3321      2.00000
      5      -6.3188      2.00000
      6      -6.2142      2.00000
      7      -6.0616      2.00000
      8      -5.8296      2.00000
      9      -5.8274      2.00000
     10      -5.8080      2.00000
     11      -3.0228      2.00000
     12       1.5246      2.00000
     13       3.1249      0.45917
     14       5.6310     -0.00000
     15       9.9124      0.00000
     16      11.0490      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2253      2.00000
      2      -7.0510      2.00000
      3      -6.8689      2.00000
      4      -6.4538      2.00000
      5      -6.2706      2.00000
      6      -6.1709      2.00000
      7      -5.8439      2.00000
      8      -5.8365      2.00000
      9      -5.5753      2.00000
     10      -5.5553      2.00000
     11       0.4438      2.00000
     12       0.8350      2.00000
     13       4.4576     -0.00000
     14       5.4890     -0.00000
     15       5.6312     -0.00000
     16       7.7349     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7583      2.00000
      2      -6.7309      2.00000
      3      -6.5247      2.00000
      4      -6.5062      2.00000
      5      -6.4204      2.00000
      6      -6.3586      2.00000
      7      -6.1149      2.00000
      8      -6.0916      2.00000
      9      -5.8775      2.00000
     10      -5.8718      2.00000
     11      -3.7136      2.00000
     12       0.9685      2.00000
     13       2.4034      2.00004
     14       8.6246      0.00000
     15       9.0926      0.00000
     16      13.0969      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9430      2.00000
      2      -6.7749      2.00000
      3      -6.7677      2.00000
      4      -6.4418      2.00000
      5      -6.3013      2.00000
      6      -6.2522      2.00000
      7      -6.0377      2.00000
      8      -5.9357      2.00000
      9      -5.9035      2.00000
     10      -5.6699      2.00000
     11      -0.7425      2.00000
     12       3.2887     -0.06948
     13       3.7415     -0.00001
     14       5.1493     -0.00000
     15       7.2621     -0.00000
     16       7.9903     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7453      2.00000
      2      -6.4639      2.00000
      3      -6.4639      2.00000
      4      -6.4311      2.00000
      5      -6.4311      2.00000
      6      -6.3994      2.00000
      7      -6.2313      2.00000
      8      -6.0507      2.00000
      9      -5.9289      2.00000
     10      -5.9289      2.00000
     11       2.6638      2.01786
     12       2.6638      2.01786
     13       3.1021      0.62803
     14       6.7955     -0.00000
     15       7.1921     -0.00000
     16       7.1921     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0138      2.00000
      2      -6.9013      2.00000
      3      -6.5268      2.00000
      4      -6.5268      2.00000
      5      -6.5039      2.00000
      6      -6.5039      2.00000
      7      -5.9580      2.00000
      8      -5.9580      2.00000
      9      -5.8518      2.00000
     10      -5.8518      2.00000
     11      -5.2647      2.00000
     12      -3.4004      2.00000
     13       3.7048     -0.00005
     14       8.5903      0.00000
     15      17.0430      0.00000
     16      17.5571      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8539      2.00000
      2      -6.7529      2.00000
      3      -6.5831      2.00000
      4      -6.5339      2.00000
      5      -6.3116      2.00000
      6      -6.2904      2.00000
      7      -6.1726      2.00000
      8      -6.1039      2.00000
      9      -6.0053      2.00000
     10      -5.8686      2.00000
     11      -4.5705      2.00000
     12      -2.6986      2.00000
     13       4.3811     -0.00000
     14       9.2310      0.00000
     15      12.0363      0.00000
     16      13.6119      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0425      2.00000
      2      -6.9567      2.00000
      3      -6.7261      2.00000
      4      -6.5851      2.00000
      5      -6.1287      2.00000
      6      -6.1024      2.00000
      7      -5.9481      2.00000
      8      -5.9465      2.00000
      9      -5.8150      2.00000
     10      -5.7952      2.00000
     11      -2.4461      2.00000
     12      -0.6872      2.00000
     13       6.0551     -0.00000
     14       6.3100     -0.00000
     15       7.9920     -0.00000
     16      10.8074      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1734      2.00000
      2      -7.0975      2.00000
      3      -6.8733      2.00000
      4      -6.7013      2.00000
      5      -6.1686      2.00000
      6      -5.9558      2.00000
      7      -5.9536      2.00000
      8      -5.7576      2.00000
      9      -5.5695      2.00000
     10      -5.5597      2.00000
     11       0.9064      2.00000
     12       1.1240      2.00000
     13       3.0696      0.89216
     14       3.0914      0.71253
     15       9.0613      0.00000
     16       9.7571      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7427      2.00000
      2      -6.7197      2.00000
      3      -6.6057      2.00000
      4      -6.5674      2.00000
      5      -6.4105      2.00000
      6      -6.3374      2.00000
      7      -6.1341      2.00000
      8      -5.9924      2.00000
      9      -5.8950      2.00000
     10      -5.8297      2.00000
     11      -3.1235      2.00000
     12      -1.3340      2.00000
     13       5.6789     -0.00000
     14       9.1997      0.00000
     15       9.5421      0.00000
     16      10.3908      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.8941      2.00000
      2      -6.8349      2.00000
      3      -6.7351      2.00000
      4      -6.6385      2.00000
      5      -6.3136      2.00000
      6      -6.0798      2.00000
      7      -6.0617      2.00000
      8      -5.9577      2.00000
      9      -5.8152      2.00000
     10      -5.6734      2.00000
     11      -0.2061      2.00000
     12       1.4251      2.00000
     13       4.1156     -0.00000
     14       5.6369     -0.00000
     15       7.8889     -0.00000
     16       8.4242     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6144      2.00000
      2      -6.6138      2.00000
      3      -6.6138      2.00000
      4      -6.4170      2.00000
      5      -6.3410      2.00000
      6      -6.3410      2.00000
      7      -6.2442      2.00000
      8      -6.1792      2.00000
      9      -5.8529      2.00000
     10      -5.8529      2.00000
     11       3.1813      0.14044
     12       3.1813      0.14037
     13       3.7263     -0.00002
     14       4.8301     -0.00000
     15       4.8302     -0.00000
     16       5.3494     -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
-18.207  -0.000  -0.000   0.000  -0.000 -18.237  -0.000  -0.000
 -0.000 -18.201  -0.000   0.000  -0.000  -0.000 -18.232  -0.000
 -0.000  -0.000 -18.203  -0.000   0.000  -0.000  -0.000 -18.234
  0.000   0.000  -0.000 -18.201   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.207  -0.000  -0.000   0.000
-18.237  -0.000  -0.000   0.000  -0.000 -18.249  -0.000  -0.000
 -0.000 -18.232  -0.000   0.000  -0.000  -0.000 -18.243  -0.000
 -0.000  -0.000 -18.234  -0.000   0.000  -0.000  -0.000 -18.245
  0.000   0.000  -0.000 -18.232   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.237  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.128  -0.000   0.000   0.000  -0.000  -1.075   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.046  -0.000
  0.000   2.902   0.000   0.000   0.000   0.000  -0.780   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   3.267  -0.000  -0.000  -0.000  -0.000  -1.153   0.000   0.000   0.480  -0.092  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   2.902  -0.000   0.000   0.000   0.000  -0.780  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   3.128  -0.000  -0.000   0.000   0.000  -1.075  -0.000   0.000   0.046  -0.000   0.000  -0.005
 -1.075  -0.000  -0.000  -0.000   0.000   1.006  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.043   0.000
  0.000  -0.780  -0.000  -0.000  -0.000  -0.000   0.651  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -1.153  -0.000   0.000   0.000  -0.000   1.029  -0.000  -0.000  -0.472   0.106   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.780   0.000   0.000   0.000   0.000   0.651  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -1.075  -0.000   0.000  -0.000  -0.000   1.006   0.000  -0.000  -0.043   0.000  -0.000   0.006
  0.000   0.000   0.480  -0.000  -0.000   0.000   0.000  -0.472   0.000   0.000   2.738  -0.638   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.092   0.000   0.000   0.000   0.000   0.106   0.000  -0.000  -0.638   0.242   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.046   0.000  -0.000   0.000  -0.000  -0.043  -0.000   0.000   0.200   0.000   0.000  -0.035
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.141  -0.000   0.000
  0.046   0.000  -0.000  -0.000   0.000  -0.043   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.200  -0.000
 -0.000  -0.000   0.000  -0.000  -0.005   0.000   0.000  -0.000   0.000   0.006  -0.000  -0.000  -0.035  -0.000  -0.000   0.008
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.022   0.000   0.000
 -0.005   0.000   0.000  -0.000  -0.000   0.006   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0020: real time    0.0020
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0090: real time    0.0090
    FORCOR:  cpu time    0.0015: real time    0.0015
    FORHAR:  cpu time    0.0004: real time    0.0004
    MIXING:  cpu time    0.0001: real time    0.0001
    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   196.08993   196.08993   196.08993
  Ewald    -644.30063  -644.30051  -818.19181     0.00010     0.00000    -0.00000
  Hartree   241.64002   241.64006   142.53320     0.00004    -0.00000    -0.00000
  E(xc)    -126.69788  -126.69787  -126.97455     0.00001    -0.00000    -0.00000
  Local     136.10797   136.10764   406.22398    -0.00029    -0.00000    -0.00000
  n-local  -168.53340  -168.44993  -168.81969     2.24208    -0.41329    -0.45041
  augment    65.39602    65.39618    65.94303     0.00014     0.00000     0.00000
  Kinetic   300.95816   299.83002   303.30254     9.86733    -1.72118    -1.71253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13787     0.13787     0.10663     0.00000     0.00000     0.00000
  in kB       4.86406     4.86406     3.76197     0.00000     0.00000     0.00000
  external pressure =        4.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.41
      direct lattice vectors                 reciprocal lattice vectors
     3.020182568  0.000000000  0.000000000     0.331105811  0.191164029  0.000000000
    -1.510091284  2.615554828 -0.000000000    -0.000000000  0.382328059 -0.000000000
    -0.000000000  0.000000000  5.748708448    -0.000000000  0.000000000  0.173952116

  length of vectors
     3.020182568  3.020182568  5.748708448     0.382328059  0.382328059  0.173952116


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.600E-06   0.352E-04 -.203E-04 -.373E-13   0.182E-16 -.104E-16 0.542E-19   0.361E-07 -.194E-07 -.301E-08
   -.566E-03 0.341E-03 0.600E-06   -.352E-04 0.203E-04 0.373E-13   -.165E-16 0.347E-17 -.542E-19   -.558E-07 0.336E-07 -.301E-08
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.215E-03 0.120E-05   0.825E-14 -.595E-14 0.560E-17   0.173E-17 -.694E-17 0.000E+00   -.198E-07 0.142E-07 -.602E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74370      1.43718         0.000000     -0.000000      0.000000
      1.51009      0.87185      4.31153        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49229580 eV

  energy  without entropy=       -1.48572271  energy(sigma->0) =       -1.49010477
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.4058945E-04 0.406E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1879573E+01-0.188E+01


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


    POTLOK:  cpu time    0.0029: real time    0.0029


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




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


    WAVPRE:  cpu time    0.0009: real time    0.0027
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.5685: real time    0.6064


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


    POTLOK:  cpu time    0.0073: real time    0.0099
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1044: real time    0.1054
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0020: real time    0.0020
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1153: real time    0.1189

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1055996E-02  (-0.3181215E-02)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4373983 magnetization 

 Broyden mixing:
  rms(total) = 0.20600E-01    rms(broyden)= 0.20595E-01
  rms(prec ) = 0.31244E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.84302540
  Ewald energy   TEWEN  =     -2105.69004991
  -Hartree energ DENC   =      -625.64781315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.44549256
  PAW double counting   =      2512.16844013    -2444.50950017
  entropy T*S    EENTRO =        -0.00624713
  eigenvalues    EBANDS =      -130.41516502
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49335070 eV

  energy without entropy =       -1.48710357  energy(sigma->0) =       -1.49126833


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




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


    POTLOK:  cpu time    0.0094: real time    0.0096
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1031: real time    0.1049
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1160: real time    0.1180

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.8202216E-03  (-0.1699735E-03)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4303671 magnetization 

 Broyden mixing:
  rms(total) = 0.78860E-02    rms(broyden)= 0.78855E-02
  rms(prec ) = 0.12147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9759
  0.9759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.84302540
  Ewald energy   TEWEN  =     -2105.69004991
  -Hartree energ DENC   =      -626.27512014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.46836335
  PAW double counting   =      2512.10544379    -2444.46822176
  entropy T*S    EENTRO =        -0.00633002
  eigenvalues    EBANDS =      -129.78810778
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49253048 eV

  energy without entropy =       -1.48620046  energy(sigma->0) =       -1.49042047


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




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


    POTLOK:  cpu time    0.0022: real time    0.0105
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1063: real time    0.1073
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1120: real time    0.1214

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.1453502E-03  (-0.1499681E-04)
 number of electron      24.0000007 magnetization 
 augmentation part       11.4287832 magnetization 

 Broyden mixing:
  rms(total) = 0.51816E-02    rms(broyden)= 0.51815E-02
  rms(prec ) = 0.64838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5998
  1.3023  1.8973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.84302540
  Ewald energy   TEWEN  =     -2105.69004991
  -Hartree energ DENC   =      -626.43511531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47401089
  PAW double counting   =      2512.32657765    -2444.67967246
  entropy T*S    EENTRO =        -0.00635275
  eigenvalues    EBANDS =      -129.64327521
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49238513 eV

  energy without entropy =       -1.48603238  energy(sigma->0) =       -1.49026755


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




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


    POTLOK:  cpu time    0.0022: real time    0.0101
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1058: real time    0.1059
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1113: real time    0.1194

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.4175429E-04  (-0.5178452E-05)
 number of electron      24.0000007 magnetization 
 augmentation part       11.4288389 magnetization 

 Broyden mixing:
  rms(total) = 0.10372E-02    rms(broyden)= 0.10370E-02
  rms(prec ) = 0.11221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8014
  2.4811  1.3158  1.6072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.84302540
  Ewald energy   TEWEN  =     -2105.69004991
  -Hartree energ DENC   =      -626.46525678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47489598
  PAW double counting   =      2512.37980457    -2444.71547275
  entropy T*S    EENTRO =        -0.00635963
  eigenvalues    EBANDS =      -129.63139684
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234338 eV

  energy without entropy =       -1.48598374  energy(sigma->0) =       -1.49022350


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




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


    POTLOK:  cpu time    0.0020: real time    0.0094
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0715: real time    0.0718
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0750: real time    0.0827

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4175831E-06  (-0.5057370E-06)
 number of electron      24.0000007 magnetization 
 augmentation part       11.4288389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.84302540
  Ewald energy   TEWEN  =     -2105.69004991
  -Hartree energ DENC   =      -626.48605801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47565882
  PAW double counting   =      2512.06767821    -2444.40322006
  entropy T*S    EENTRO =        -0.00636086
  eigenvalues    EBANDS =      -129.61148313
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234296 eV

  energy without entropy =       -1.48598210  energy(sigma->0) =       -1.49022267


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.6888       2 -39.6888
 
 
 
 E-fermi :   3.0505     XC(G=0): -10.7573     alpha+bet : -6.4702


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0756      2.00000
      2      -6.8547      2.00000
      3      -6.5341      2.00000
      4      -6.5341      2.00000
      5      -6.4918      2.00000
      6      -6.4917      2.00000
      7      -6.0269      2.00000
      8      -6.0269      2.00000
      9      -5.8925      2.00000
     10      -5.8141      2.00000
     11      -5.8141      2.00000
     12      -0.5557      2.00000
     13      -0.2162      2.00000
     14      12.5919      0.00000
     15      16.7202      0.00000
     16      16.9405      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9095      2.00000
      2      -6.7146      2.00000
      3      -6.6095      2.00000
      4      -6.4786      2.00000
      5      -6.3106      2.00000
      6      -6.2755      2.00000
      7      -6.2299      2.00000
      8      -6.0963      2.00000
      9      -6.0562      2.00000
     10      -5.8165      2.00000
     11      -5.2390      2.00000
     12      -0.1190      2.00000
     13       0.7421      2.00000
     14      11.4905      0.00000
     15      13.3873      0.00000
     16      14.3162      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0978      2.00000
      2      -6.9234      2.00000
      3      -6.6795      2.00000
      4      -6.3395      2.00000
      5      -6.3240      2.00000
      6      -6.2180      2.00000
      7      -6.0680      2.00000
      8      -5.8376      2.00000
      9      -5.8331      2.00000
     10      -5.8141      2.00000
     11      -3.0232      2.00000
     12       1.4996      2.00000
     13       3.1147      0.48644
     14       5.6339     -0.00000
     15       9.8942      0.00000
     16      11.0357      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2316      2.00000
      2      -7.0592      2.00000
      3      -6.8736      2.00000
      4      -6.4617      2.00000
      5      -6.2742      2.00000
      6      -6.1758      2.00000
      7      -5.8521      2.00000
      8      -5.8429      2.00000
      9      -5.5807      2.00000
     10      -5.5610      2.00000
     11       0.4439      2.00000
     12       0.8356      2.00000
     13       4.4377     -0.00000
     14       5.4673     -0.00000
     15       5.6223     -0.00000
     16       7.7206     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7642      2.00000
      2      -6.7365      2.00000
      3      -6.5321      2.00000
      4      -6.5112      2.00000
      5      -6.4286      2.00000
      6      -6.3639      2.00000
      7      -6.1204      2.00000
      8      -6.0966      2.00000
      9      -5.8836      2.00000
     10      -5.8799      2.00000
     11      -3.7141      2.00000
     12       0.9427      2.00000
     13       2.3932      2.00003
     14       8.6292      0.00000
     15       9.0961      0.00000
     16      13.0793      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9488      2.00000
      2      -6.7793      2.00000
      3      -6.7752      2.00000
      4      -6.4481      2.00000
      5      -6.3065      2.00000
      6      -6.2575      2.00000
      7      -6.0437      2.00000
      8      -5.9443      2.00000
      9      -5.9096      2.00000
     10      -5.6765      2.00000
     11      -0.7421      2.00000
     12       3.2779     -0.06824
     13       3.7321     -0.00002
     14       5.1391     -0.00000
     15       7.2600     -0.00000
     16       7.9766     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7486      2.00000
      2      -6.4684      2.00000
      3      -6.4684      2.00000
      4      -6.4371      2.00000
      5      -6.4371      2.00000
      6      -6.4052      2.00000
      7      -6.2387      2.00000
      8      -6.0603      2.00000
      9      -5.9365      2.00000
     10      -5.9365      2.00000
     11       2.6661      2.02041
     12       2.6661      2.02041
     13       3.1030      0.57231
     14       6.7779     -0.00000
     15       7.1714     -0.00000
     16       7.1714     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0206      2.00000
      2      -6.9096      2.00000
      3      -6.5331      2.00000
      4      -6.5331      2.00000
      5      -6.5106      2.00000
      6      -6.5106      2.00000
      7      -5.9634      2.00000
      8      -5.9634      2.00000
      9      -5.8584      2.00000
     10      -5.8584      2.00000
     11      -5.2661      2.00000
     12      -3.4087      2.00000
     13       3.6732     -0.00010
     14       8.5424      0.00000
     15      17.0452      0.00000
     16      17.5642      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8604      2.00000
      2      -6.7607      2.00000
      3      -6.5891      2.00000
      4      -6.5401      2.00000
      5      -6.3175      2.00000
      6      -6.2967      2.00000
      7      -6.1785      2.00000
      8      -6.1103      2.00000
      9      -6.0107      2.00000
     10      -5.8755      2.00000
     11      -4.5729      2.00000
     12      -2.7081      2.00000
     13       4.3507     -0.00000
     14       9.1845      0.00000
     15      12.0390      0.00000
     16      13.6091      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0492      2.00000
      2      -6.9642      2.00000
      3      -6.7305      2.00000
      4      -6.5901      2.00000
      5      -6.1334      2.00000
      6      -6.1092      2.00000
      7      -5.9562      2.00000
      8      -5.9529      2.00000
      9      -5.8210      2.00000
     10      -5.8017      2.00000
     11      -2.4484      2.00000
     12      -0.6969      2.00000
     13       6.0431     -0.00000
     14       6.2969     -0.00000
     15       7.9831     -0.00000
     16      10.7666      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1803      2.00000
      2      -7.1049      2.00000
      3      -6.8779      2.00000
      4      -6.7066      2.00000
      5      -6.1733      2.00000
      6      -5.9628      2.00000
      7      -5.9602      2.00000
      8      -5.7656      2.00000
      9      -5.5750      2.00000
     10      -5.5654      2.00000
     11       0.9043      2.00000
     12       1.1230      2.00000
     13       3.0599      0.92037
     14       3.0855      0.70908
     15       9.0329      0.00000
     16       9.7305      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7481      2.00000
      2      -6.7262      2.00000
      3      -6.6108      2.00000
      4      -6.5744      2.00000
      5      -6.4168      2.00000
      6      -6.3442      2.00000
      7      -6.1389      2.00000
      8      -5.9990      2.00000
      9      -5.9020      2.00000
     10      -5.8367      2.00000
     11      -3.1261      2.00000
     12      -1.3439      2.00000
     13       5.6504     -0.00000
     14       9.2018      0.00000
     15       9.5391      0.00000
     16      10.3583      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9004      2.00000
      2      -6.8406      2.00000
      3      -6.7411      2.00000
      4      -6.6436      2.00000
      5      -6.3181      2.00000
      6      -6.0866      2.00000
      7      -6.0685      2.00000
      8      -5.9649      2.00000
      9      -5.8216      2.00000
     10      -5.6806      2.00000
     11      -0.2077      2.00000
     12       1.4168      2.00000
     13       4.1151     -0.00000
     14       5.6297     -0.00000
     15       7.8835     -0.00000
     16       8.4050     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6188      2.00000
      2      -6.6177      2.00000
      3      -6.6177      2.00000
      4      -6.4230      2.00000
      5      -6.3474      2.00000
      6      -6.3473      2.00000
      7      -6.2514      2.00000
      8      -6.1872      2.00000
      9      -5.8609      2.00000
     10      -5.8609      2.00000
     11       3.1819      0.11223
     12       3.1819      0.11216
     13       3.7242     -0.00002
     14       4.8239     -0.00000
     15       4.8239     -0.00000
     16       5.3401     -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
-18.210  -0.000  -0.000   0.000  -0.000 -18.241  -0.000  -0.000
 -0.000 -18.205  -0.000   0.000  -0.000  -0.000 -18.236  -0.000
 -0.000  -0.000 -18.206  -0.000   0.000  -0.000  -0.000 -18.237
  0.000   0.000  -0.000 -18.205   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.210  -0.000  -0.000   0.000
-18.241  -0.000  -0.000   0.000  -0.000 -18.252  -0.000  -0.000
 -0.000 -18.236  -0.000   0.000  -0.000  -0.000 -18.247  -0.000
 -0.000  -0.000 -18.237  -0.000   0.000  -0.000  -0.000 -18.248
  0.000   0.000  -0.000 -18.236   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.241  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.126  -0.000  -0.000   0.000   0.000  -1.073  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.045   0.000
  0.000   2.904   0.000   0.000  -0.000   0.000  -0.780   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   3.267   0.000  -0.000   0.000   0.000  -1.150  -0.000   0.000   0.488  -0.096  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   2.904  -0.000  -0.000   0.000  -0.000  -0.780   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   3.126  -0.000  -0.000   0.000  -0.000  -1.073  -0.000   0.000   0.045  -0.000   0.000  -0.005
 -1.073   0.000   0.000  -0.000  -0.000   1.005  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.042  -0.000
 -0.000  -0.780  -0.000  -0.000   0.000  -0.000   0.649  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -1.150   0.000   0.000  -0.000  -0.000   1.023  -0.000  -0.000  -0.477   0.108   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.780  -0.000  -0.000  -0.000  -0.000   0.649  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -1.073   0.000   0.000  -0.000  -0.000   1.005   0.000  -0.000  -0.042   0.000  -0.000   0.006
  0.000   0.000   0.488   0.000  -0.000   0.000  -0.000  -0.477   0.000   0.000   2.737  -0.637   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.096   0.000   0.000  -0.000   0.000   0.108  -0.000  -0.000  -0.637   0.242   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.045   0.000  -0.000   0.000  -0.000  -0.042   0.000   0.000   0.200   0.000   0.000  -0.035
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.141  -0.000   0.000
  0.045   0.000  -0.000  -0.000   0.000  -0.042   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.200   0.000
  0.000  -0.000   0.000  -0.000  -0.005  -0.000  -0.000  -0.000   0.000   0.006   0.000   0.000  -0.035  -0.000   0.000   0.008
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.022   0.000   0.000
 -0.005  -0.000  -0.000  -0.000  -0.000   0.006   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.035  -0.000


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


    CHARGE:  cpu time    0.0023: real time    0.0023
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0030: real time    0.0030
    STRESS:  cpu time    0.0127: real time    0.0127
    FORCOR:  cpu time    0.0015: real time    0.0015
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   195.84303   195.84303   195.84303
  Ewald    -643.07978  -643.07967  -819.53082     0.00010     0.00000    -0.00000
  Hartree   242.36275   242.36279   141.73968     0.00003    -0.00000    -0.00000
  E(xc)    -126.69579  -126.69578  -126.97556     0.00001    -0.00000    -0.00000
  Local     134.41502   134.41469   408.56227    -0.00029    -0.00000    -0.00000
  n-local  -168.55283  -168.47245  -168.85260     2.24522    -0.41189    -0.44909
  augment    65.38639    65.38655    65.93229     0.00014     0.00000     0.00000
  Kinetic   300.95646   299.81323   303.30005     9.88170    -1.71693    -1.70834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10381     0.10381     0.01833     0.00000     0.00000     0.00000
  in kB       3.65801     3.65801     0.64606     0.00000     0.00000     0.00000
  external pressure =        2.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.47
      direct lattice vectors                 reciprocal lattice vectors
     3.019571064  0.000000000  0.000000000     0.331172865  0.191202743  0.000000000
    -1.509785532  2.615025250 -0.000000000    -0.000000000  0.382405485 -0.000000000
    -0.000000000  0.000000000  5.758287676    -0.000000000  0.000000000  0.173662737

  length of vectors
     3.019571064  3.019571064  5.758287676     0.382405485  0.382405485  0.173662737


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.592E-06   0.348E-04 -.201E-04 -.374E-13   0.234E-16 -.347E-17 -.325E-18   -.217E-07 0.117E-07 0.186E-08
   -.566E-03 0.341E-03 0.592E-06   -.348E-04 0.201E-04 0.374E-13   -.165E-16 0.347E-17 0.325E-18   0.334E-07 -.201E-07 0.186E-08
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.215E-03 0.118E-05   0.104E-13 0.104E-14 0.219E-17   0.694E-17 -.140E-24 0.000E+00   0.118E-07 -.843E-08 0.373E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74335      1.43957        -0.000000     -0.000000      0.000000
      1.50979      0.87167      4.31872         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49234296 eV

  energy  without entropy=       -1.48598210  energy(sigma->0) =       -1.49022267
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4715949E-04-0.472E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1102669E+01 0.110E+01


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


    POTLOK:  cpu time    0.0030: real time    0.0030


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




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


    WAVPRE:  cpu time    0.0010: real time    0.0027
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.5712: real time    0.6050


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


    POTLOK:  cpu time    0.0066: real time    0.0100
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1052: real time    0.1062
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1153: real time    0.1196

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1159802E-04  (-0.4210125E-04)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4276252 magnetization 

 Broyden mixing:
  rms(total) = 0.24743E-02    rms(broyden)= 0.24737E-02
  rms(prec ) = 0.37438E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.87175519
  Ewald energy   TEWEN  =     -2105.81857478
  -Hartree energ DENC   =      -626.49664145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47938496
  PAW double counting   =      2511.99001600    -2444.32557651
  entropy T*S    EENTRO =        -0.00639647
  eigenvalues    EBANDS =      -129.50478850
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49235497 eV

  energy without entropy =       -1.48595851  energy(sigma->0) =       -1.49022282


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




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


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0744: real time    0.0748
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0797: real time    0.0891

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.1267298E-04  (-0.2395557E-05)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4284695 magnetization 

 Broyden mixing:
  rms(total) = 0.97207E-03    rms(broyden)= 0.97185E-03
  rms(prec ) = 0.14734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9682
  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.87175519
  Ewald energy   TEWEN  =     -2105.81857478
  -Hartree energ DENC   =      -626.42147520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47664050
  PAW double counting   =      2511.98026462    -2444.31337016
  entropy T*S    EENTRO =        -0.00638875
  eigenvalues    EBANDS =      -129.57966030
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234230 eV

  energy without entropy =       -1.48595355  energy(sigma->0) =       -1.49021272


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




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


    POTLOK:  cpu time    0.0021: real time    0.0110
    SETDIJ:  cpu time    0.0013: real time    0.0012
     EDDAV:  cpu time    0.0798: real time    0.0804
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0858: real time    0.0951

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1792166E-05  (-0.2579812E-06)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4286625 magnetization 

 Broyden mixing:
  rms(total) = 0.62799E-03    rms(broyden)= 0.62774E-03
  rms(prec ) = 0.78103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5950
  1.2970  1.8931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.87175519
  Ewald energy   TEWEN  =     -2105.81857478
  -Hartree energ DENC   =      -626.40225205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47596110
  PAW double counting   =      2511.96278774    -2444.29722276
  entropy T*S    EENTRO =        -0.00638625
  eigenvalues    EBANDS =      -129.59687526
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234051 eV

  energy without entropy =       -1.48595426  energy(sigma->0) =       -1.49021176


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




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


    POTLOK:  cpu time    0.0034: real time    0.0115
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0739: real time    0.0748
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0024: real time    0.0024
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0814: real time    0.0904

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.7127528E-07  (-0.8500128E-07)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4286268 magnetization 

 Broyden mixing:
  rms(total) = 0.12813E-03    rms(broyden)= 0.12695E-03
  rms(prec ) = 0.14756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7595
  2.4297  1.4244  1.4244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.87175519
  Ewald energy   TEWEN  =     -2105.81857478
  -Hartree energ DENC   =      -626.39954306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47588825
  PAW double counting   =      2511.93978019    -2444.27642352
  entropy T*S    EENTRO =        -0.00638546
  eigenvalues    EBANDS =      -129.59730397
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234058 eV

  energy without entropy =       -1.48595512  energy(sigma->0) =       -1.49021209


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




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


    POTLOK:  cpu time    0.0032: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0805: real time    0.0814
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0851: real time    0.0935

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.2328670E-07  (-0.1877232E-07)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4286268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.87175519
  Ewald energy   TEWEN  =     -2105.81857478
  -Hartree energ DENC   =      -626.39490066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47571758
  PAW double counting   =      2511.95875104    -2444.29524056
  entropy T*S    EENTRO =        -0.00638509
  eigenvalues    EBANDS =      -129.60192990
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234060 eV

  energy without entropy =       -1.48595551  energy(sigma->0) =       -1.49021224


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.6886       2 -39.6886
 
 
 
 E-fermi :   3.0512     XC(G=0): -10.7581     alpha+bet : -6.4712


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0752      2.00000
      2      -6.8539      2.00000
      3      -6.5338      2.00000
      4      -6.5338      2.00000
      5      -6.4914      2.00000
      6      -6.4914      2.00000
      7      -6.0268      2.00000
      8      -6.0268      2.00000
      9      -5.8926      2.00000
     10      -5.8137      2.00000
     11      -5.8137      2.00000
     12      -0.5526      2.00000
     13      -0.2151      2.00000
     14      12.5991      0.00000
     15      16.7276      0.00000
     16      16.9403      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9092      2.00000
      2      -6.7140      2.00000
      3      -6.6092      2.00000
      4      -6.4782      2.00000
      5      -6.3103      2.00000
      6      -6.2752      2.00000
      7      -6.2297      2.00000
      8      -6.0962      2.00000
      9      -6.0557      2.00000
     10      -5.8160      2.00000
     11      -5.2390      2.00000
     12      -0.1160      2.00000
     13       0.7433      2.00000
     14      11.4899      0.00000
     15      13.3944      0.00000
     16      14.3153      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0975      2.00000
      2      -6.9229      2.00000
      3      -6.6792      2.00000
      4      -6.3390      2.00000
      5      -6.3237      2.00000
      6      -6.2179      2.00000
      7      -6.0676      2.00000
      8      -5.8370      2.00000
      9      -5.8329      2.00000
     10      -5.8138      2.00000
     11      -3.0232      2.00000
     12       1.5024      2.00000
     13       3.1159      0.48255
     14       5.6334     -0.00000
     15       9.8962      0.00000
     16      11.0373      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2313      2.00000
      2      -7.0586      2.00000
      3      -6.8733      2.00000
      4      -6.4612      2.00000
      5      -6.2741      2.00000
      6      -6.1755      2.00000
      7      -5.8515      2.00000
      8      -5.8425      2.00000
      9      -5.5806      2.00000
     10      -5.5608      2.00000
     11       0.4438      2.00000
     12       0.8354      2.00000
     13       4.4399     -0.00000
     14       5.4697     -0.00000
     15       5.6234     -0.00000
     16       7.7223     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7639      2.00000
      2      -6.7363      2.00000
      3      -6.5316      2.00000
      4      -6.5110      2.00000
      5      -6.4280      2.00000
      6      -6.3636      2.00000
      7      -6.1201      2.00000
      8      -6.0965      2.00000
      9      -5.8833      2.00000
     10      -5.8793      2.00000
     11      -3.7141      2.00000
     12       0.9455      2.00000
     13       2.3945      2.00004
     14       8.6286      0.00000
     15       9.0956      0.00000
     16      13.0812      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9486      2.00000
      2      -6.7791      2.00000
      3      -6.7747      2.00000
      4      -6.4477      2.00000
      5      -6.3063      2.00000
      6      -6.2572      2.00000
      7      -6.0433      2.00000
      8      -5.9436      2.00000
      9      -5.9094      2.00000
     10      -5.6762      2.00000
     11      -0.7423      2.00000
     12       3.2791     -0.06840
     13       3.7331     -0.00002
     14       5.1403     -0.00000
     15       7.2602     -0.00000
     16       7.9781     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7485      2.00000
      2      -6.4682      2.00000
      3      -6.4682      2.00000
      4      -6.4367      2.00000
      5      -6.4367      2.00000
      6      -6.4050      2.00000
      7      -6.2383      2.00000
      8      -6.0595      2.00000
      9      -5.9360      2.00000
     10      -5.9360      2.00000
     11       2.6658      2.02009
     12       2.6658      2.02009
     13       3.1028      0.57891
     14       6.7798     -0.00000
     15       7.1737     -0.00000
     16       7.1737     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0201      2.00000
      2      -6.9089      2.00000
      3      -6.5328      2.00000
      4      -6.5328      2.00000
      5      -6.5102      2.00000
      6      -6.5102      2.00000
      7      -5.9631      2.00000
      8      -5.9631      2.00000
      9      -5.8580      2.00000
     10      -5.8580      2.00000
     11      -5.2660      2.00000
     12      -3.4078      2.00000
     13       3.6768     -0.00009
     14       8.5479      0.00000
     15      17.0449      0.00000
     16      17.5634      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8600      2.00000
      2      -6.7601      2.00000
      3      -6.5888      2.00000
      4      -6.5398      2.00000
      5      -6.3173      2.00000
      6      -6.2964      2.00000
      7      -6.1782      2.00000
      8      -6.1099      2.00000
      9      -6.0105      2.00000
     10      -5.8751      2.00000
     11      -4.5726      2.00000
     12      -2.7070      2.00000
     13       4.3542     -0.00000
     14       9.1898      0.00000
     15      12.0387      0.00000
     16      13.6094      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0488      2.00000
      2      -6.9638      2.00000
      3      -6.7303      2.00000
      4      -6.5898      2.00000
      5      -6.1332      2.00000
      6      -6.1087      2.00000
      7      -5.9556      2.00000
      8      -5.9525      2.00000
      9      -5.8208      2.00000
     10      -5.8014      2.00000
     11      -2.4482      2.00000
     12      -0.6958      2.00000
     13       6.0445     -0.00000
     14       6.2983     -0.00000
     15       7.9840     -0.00000
     16      10.7713      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1799      2.00000
      2      -7.1044      2.00000
      3      -6.8777      2.00000
      4      -6.7063      2.00000
      5      -6.1731      2.00000
      6      -5.9624      2.00000
      7      -5.9598      2.00000
      8      -5.7650      2.00000
      9      -5.5748      2.00000
     10      -5.5652      2.00000
     11       0.9045      2.00000
     12       1.1230      2.00000
     13       3.0609      0.91761
     14       3.0861      0.70974
     15       9.0361      0.00000
     16       9.7336      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7478      2.00000
      2      -6.7258      2.00000
      3      -6.6105      2.00000
      4      -6.5739      2.00000
      5      -6.4164      2.00000
      6      -6.3438      2.00000
      7      -6.1387      2.00000
      8      -5.9986      2.00000
      9      -5.9016      2.00000
     10      -5.8363      2.00000
     11      -3.1259      2.00000
     12      -1.3428      2.00000
     13       5.6537     -0.00000
     14       9.2015      0.00000
     15       9.5394      0.00000
     16      10.3621      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9001      2.00000
      2      -6.8404      2.00000
      3      -6.7407      2.00000
      4      -6.6433      2.00000
      5      -6.3180      2.00000
      6      -6.0862      2.00000
      7      -6.0680      2.00000
      8      -5.9645      2.00000
      9      -5.8213      2.00000
     10      -5.6802      2.00000
     11      -0.2076      2.00000
     12       1.4177      2.00000
     13       4.1150     -0.00000
     14       5.6304     -0.00000
     15       7.8841     -0.00000
     16       8.4071     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6186      2.00000
      2      -6.6176      2.00000
      3      -6.6176      2.00000
      4      -6.4227      2.00000
      5      -6.3470      2.00000
      6      -6.3470      2.00000
      7      -6.2511      2.00000
      8      -6.1866      2.00000
      9      -5.8604      2.00000
     10      -5.8604      2.00000
     11       3.1817      0.11547
     12       3.1817      0.11540
     13       3.7244     -0.00002
     14       4.8246     -0.00000
     15       4.8246     -0.00000
     16       5.3410     -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
-18.210  -0.000  -0.000   0.000  -0.000 -18.241  -0.000  -0.000
 -0.000 -18.204  -0.000   0.000  -0.000  -0.000 -18.235  -0.000
 -0.000  -0.000 -18.206  -0.000   0.000  -0.000  -0.000 -18.237
  0.000   0.000  -0.000 -18.204   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.210  -0.000  -0.000   0.000
-18.241  -0.000  -0.000   0.000  -0.000 -18.252  -0.000  -0.000
 -0.000 -18.235  -0.000   0.000  -0.000  -0.000 -18.247  -0.000
 -0.000  -0.000 -18.237  -0.000   0.000  -0.000  -0.000 -18.248
  0.000   0.000  -0.000 -18.235   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.241  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.126  -0.000  -0.000   0.000   0.000  -1.074   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.045   0.000
 -0.000   2.903   0.000   0.000  -0.000   0.000  -0.780  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   3.265  -0.000  -0.000  -0.000   0.000  -1.150  -0.000   0.000   0.486  -0.095  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.903  -0.000  -0.000   0.000   0.000  -0.780   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   3.126  -0.000  -0.000   0.000   0.000  -1.074  -0.000   0.000   0.045  -0.000  -0.000  -0.005
 -1.074   0.000   0.000  -0.000   0.000   1.005   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.042  -0.000
  0.000  -0.780  -0.000   0.000   0.000   0.000   0.649  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -1.150   0.000   0.000  -0.000   0.000   1.024   0.000  -0.000  -0.476   0.108   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.780  -0.000   0.000  -0.000   0.000   0.649   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -1.074   0.000   0.000  -0.000   0.000   1.005   0.000  -0.000  -0.042   0.000  -0.000   0.006
 -0.000   0.000   0.486   0.000  -0.000  -0.000  -0.000  -0.476   0.000   0.000   2.737  -0.637  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.095   0.000   0.000   0.000  -0.000   0.108   0.000  -0.000  -0.637   0.242  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.045  -0.000   0.000   0.000  -0.000  -0.042   0.000   0.000   0.200  -0.000   0.000  -0.035
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.141   0.000   0.000
  0.045   0.000  -0.000   0.000   0.000  -0.042   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.200   0.000
  0.000   0.000   0.000   0.000  -0.005   0.000   0.000  -0.000  -0.000   0.006  -0.000  -0.000  -0.035  -0.000   0.000   0.008
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.022   0.000   0.000
 -0.005   0.000   0.000   0.000   0.000   0.006   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0033: real time    0.0033
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0087: real time    0.0087
    FORCOR:  cpu time    0.0014: real time    0.0014
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   195.87176   195.87176   195.87176
  Ewald    -643.22218  -643.22206  -819.37455     0.00010    -0.00000    -0.00000
  Hartree   242.28378   242.28382   141.83328     0.00003    -0.00000    -0.00000
  E(xc)    -126.69539  -126.69537  -126.97453     0.00001    -0.00000    -0.00000
  Local     134.61266   134.61233   408.29672    -0.00029    -0.00000    -0.00000
  n-local  -168.54596  -168.46536  -168.84447     2.24481    -0.41200    -0.44923
  augment    65.38961    65.38977    65.93800     0.00014     0.00000     0.00000
  Kinetic   300.95605   299.81443   303.29987     9.88025    -1.71740    -1.70881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.11982     0.11982     0.04607     0.00000    -0.00000     0.00000
  in kB       4.22283     4.22283     1.62371     0.00000    -0.00000     0.00000
  external pressure =        3.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.46
      direct lattice vectors                 reciprocal lattice vectors
     3.019642329  0.000000000  0.000000000     0.331165049  0.191198230  0.000000000
    -1.509821164  2.615086967 -0.000000000    -0.000000000  0.382396460 -0.000000000
    -0.000000000  0.000000000  5.757171320    -0.000000000  0.000000000  0.173696412

  length of vectors
     3.019642329  3.019642329  5.757171320     0.382396460  0.382396460  0.173696412


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.593E-06   0.348E-04 -.201E-04 -.374E-13   -.694E-17 -.694E-17 0.542E-19   0.207E-08 -.112E-08 -.250E-09
   -.566E-03 0.341E-03 0.593E-06   -.348E-04 0.201E-04 0.374E-13   0.867E-17 -.104E-16 -.542E-19   -.286E-08 0.173E-08 -.250E-09
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.215E-03 0.119E-05   0.240E-14 0.721E-14 0.217E-17   0.173E-17 -.173E-16 0.000E+00   -.789E-09 0.609E-09 -.499E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74339      1.43929        -0.000000     -0.000000      0.000000
      1.50982      0.87169      4.31788         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49234060 eV

  energy  without entropy=       -1.48595551  energy(sigma->0) =       -1.49021224
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.2354983E-05 0.235E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1285249E+00-0.129E+00


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


    POTLOK:  cpu time    0.0029: real time    0.0029


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




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


    WAVPRE:  cpu time    0.0009: real time    0.0025
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.4787: real time    0.5291


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


    POTLOK:  cpu time    0.0068: real time    0.0095
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1051: real time    0.1064
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1151: real time    0.1192

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7706930E-05  (-0.1917425E-04)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4293553 magnetization 

 Broyden mixing:
  rms(total) = 0.16073E-02    rms(broyden)= 0.16068E-02
  rms(prec ) = 0.24384E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.85253805
  Ewald energy   TEWEN  =     -2105.73261193
  -Hartree energ DENC   =      -626.38612192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47316667
  PAW double counting   =      2511.96620522    -2444.30278060
  entropy T*S    EENTRO =        -0.00636081
  eigenvalues    EBANDS =      -129.67484955
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234829 eV

  energy without entropy =       -1.48598748  energy(sigma->0) =       -1.49022802


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




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


    POTLOK:  cpu time    0.0022: real time    0.0099
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0708: real time    0.0709
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0762: real time    0.0840

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.4512972E-05  (-0.1023530E-05)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4288037 magnetization 

 Broyden mixing:
  rms(total) = 0.62603E-03    rms(broyden)= 0.62575E-03
  rms(prec ) = 0.95738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9634
  0.9634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.85253805
  Ewald energy   TEWEN  =     -2105.73261193
  -Hartree energ DENC   =      -626.43516535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47495720
  PAW double counting   =      2511.95991177    -2444.29819012
  entropy T*S    EENTRO =        -0.00636606
  eigenvalues    EBANDS =      -129.62588391
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234377 eV

  energy without entropy =       -1.48597771  energy(sigma->0) =       -1.49022175


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




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


    POTLOK:  cpu time    0.0023: real time    0.0109
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0746: real time    0.0752
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0805: real time    0.0898

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1000583E-05  (-0.1110614E-06)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4286774 magnetization 

 Broyden mixing:
  rms(total) = 0.40955E-03    rms(broyden)= 0.40918E-03
  rms(prec ) = 0.51048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5958
  1.2927  1.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.85253805
  Ewald energy   TEWEN  =     -2105.73261193
  -Hartree energ DENC   =      -626.44769955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47540036
  PAW double counting   =      2511.96238359    -2444.29986258
  entropy T*S    EENTRO =        -0.00636768
  eigenvalues    EBANDS =      -129.61458962
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234277 eV

  energy without entropy =       -1.48597510  energy(sigma->0) =       -1.49022021


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




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


    POTLOK:  cpu time    0.0020: real time    0.0115
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0713: real time    0.0722
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0765: real time    0.0868

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.6002297E-06  (-0.3670414E-07)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4287001 magnetization 

 Broyden mixing:
  rms(total) = 0.87951E-04    rms(broyden)= 0.86231E-04
  rms(prec ) = 0.99230E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7625
  2.4505  1.4185  1.4185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.85253805
  Ewald energy   TEWEN  =     -2105.73261193
  -Hartree energ DENC   =      -626.44946366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47544801
  PAW double counting   =      2511.96853329    -2444.30464558
  entropy T*S    EENTRO =        -0.00636816
  eigenvalues    EBANDS =      -129.61423879
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234217 eV

  energy without entropy =       -1.48597401  energy(sigma->0) =       -1.49021945


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




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


    POTLOK:  cpu time    0.0019: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.0790: real time    0.0800
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0824: real time    0.0922

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1000717E-07  (-0.8048512E-08)
 number of electron      24.0000008 magnetization 
 augmentation part       11.4287001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.85253805
  Ewald energy   TEWEN  =     -2105.73261193
  -Hartree energ DENC   =      -626.45249923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.47555968
  PAW double counting   =      2511.95372603    -2444.28995336
  entropy T*S    EENTRO =        -0.00636840
  eigenvalues    EBANDS =      -129.61119959
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49234216 eV

  energy without entropy =       -1.48597376  energy(sigma->0) =       -1.49021936


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.6889       2 -39.6889
 
 
 
 E-fermi :   3.0507     XC(G=0): -10.7576     alpha+bet : -6.4705


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0756      2.00000
      2      -6.8545      2.00000
      3      -6.5342      2.00000
      4      -6.5342      2.00000
      5      -6.4918      2.00000
      6      -6.4918      2.00000
      7      -6.0270      2.00000
      8      -6.0270      2.00000
      9      -5.8926      2.00000
     10      -5.8141      2.00000
     11      -5.8141      2.00000
     12      -0.5548      2.00000
     13      -0.2158      2.00000
     14      12.5943      0.00000
     15      16.7227      0.00000
     16      16.9404      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9096      2.00000
      2      -6.7145      2.00000
      3      -6.6096      2.00000
      4      -6.4786      2.00000
      5      -6.3107      2.00000
      6      -6.2756      2.00000
      7      -6.2299      2.00000
      8      -6.0964      2.00000
      9      -6.0561      2.00000
     10      -5.8165      2.00000
     11      -5.2390      2.00000
     12      -0.1181      2.00000
     13       0.7425      2.00000
     14      11.4903      0.00000
     15      13.3897      0.00000
     16      14.3159      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0979      2.00000
      2      -6.9234      2.00000
      3      -6.6795      2.00000
      4      -6.3395      2.00000
      5      -6.3240      2.00000
      6      -6.2181      2.00000
      7      -6.0680      2.00000
      8      -5.8375      2.00000
      9      -5.8332      2.00000
     10      -5.8142      2.00000
     11      -3.0232      2.00000
     12       1.5004      2.00000
     13       3.1151      0.48477
     14       5.6337     -0.00000
     15       9.8948      0.00000
     16      11.0363      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2317      2.00000
      2      -7.0591      2.00000
      3      -6.8736      2.00000
      4      -6.4617      2.00000
      5      -6.2743      2.00000
      6      -6.1758      2.00000
      7      -5.8521      2.00000
      8      -5.8429      2.00000
      9      -5.5809      2.00000
     10      -5.5611      2.00000
     11       0.4438      2.00000
     12       0.8355      2.00000
     13       4.4384     -0.00000
     14       5.4680     -0.00000
     15       5.6227     -0.00000
     16       7.7212     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7643      2.00000
      2      -6.7366      2.00000
      3      -6.5321      2.00000
      4      -6.5113      2.00000
      5      -6.4285      2.00000
      6      -6.3639      2.00000
      7      -6.1205      2.00000
      8      -6.0967      2.00000
      9      -5.8836      2.00000
     10      -5.8798      2.00000
     11      -3.7141      2.00000
     12       0.9436      2.00000
     13       2.3937      2.00003
     14       8.6290      0.00000
     15       9.0959      0.00000
     16      13.0798      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9489      2.00000
      2      -6.7793      2.00000
      3      -6.7752      2.00000
      4      -6.4481      2.00000
      5      -6.3066      2.00000
      6      -6.2575      2.00000
      7      -6.0437      2.00000
      8      -5.9442      2.00000
      9      -5.9097      2.00000
     10      -5.6766      2.00000
     11      -0.7422      2.00000
     12       3.2782     -0.06828
     13       3.7324     -0.00002
     14       5.1395     -0.00000
     15       7.2600     -0.00000
     16       7.9771     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7486      2.00000
      2      -6.4685      2.00000
      3      -6.4685      2.00000
      4      -6.4371      2.00000
      5      -6.4371      2.00000
      6      -6.4053      2.00000
      7      -6.2388      2.00000
      8      -6.0601      2.00000
      9      -5.9365      2.00000
     10      -5.9365      2.00000
     11       2.6660      2.02030
     12       2.6660      2.02030
     13       3.1029      0.57460
     14       6.7784     -0.00000
     15       7.1721     -0.00000
     16       7.1721     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0206      2.00000
      2      -6.9095      2.00000
      3      -6.5332      2.00000
      4      -6.5332      2.00000
      5      -6.5106      2.00000
      6      -6.5106      2.00000
      7      -5.9634      2.00000
      8      -5.9634      2.00000
      9      -5.8584      2.00000
     10      -5.8584      2.00000
     11      -5.2661      2.00000
     12      -3.4084      2.00000
     13       3.6744     -0.00009
     14       8.5442      0.00000
     15      17.0451      0.00000
     16      17.5639      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8604      2.00000
      2      -6.7606      2.00000
      3      -6.5892      2.00000
      4      -6.5402      2.00000
      5      -6.3176      2.00000
      6      -6.2968      2.00000
      7      -6.1785      2.00000
      8      -6.1103      2.00000
      9      -6.0108      2.00000
     10      -5.8755      2.00000
     11      -4.5728      2.00000
     12      -2.7077      2.00000
     13       4.3518     -0.00000
     14       9.1862      0.00000
     15      12.0389      0.00000
     16      13.6092      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0492      2.00000
      2      -6.9642      2.00000
      3      -6.7305      2.00000
      4      -6.5901      2.00000
      5      -6.1334      2.00000
      6      -6.1091      2.00000
      7      -5.9561      2.00000
      8      -5.9529      2.00000
      9      -5.8211      2.00000
     10      -5.8017      2.00000
     11      -2.4484      2.00000
     12      -0.6966      2.00000
     13       6.0436     -0.00000
     14       6.2973     -0.00000
     15       7.9834     -0.00000
     16      10.7681      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1804      2.00000
      2      -7.1049      2.00000
      3      -6.8780      2.00000
      4      -6.7066      2.00000
      5      -6.1733      2.00000
      6      -5.9628      2.00000
      7      -5.9602      2.00000
      8      -5.7655      2.00000
      9      -5.5751      2.00000
     10      -5.5655      2.00000
     11       0.9043      2.00000
     12       1.1230      2.00000
     13       3.0602      0.91969
     14       3.0856      0.70937
     15       9.0339      0.00000
     16       9.7316      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7481      2.00000
      2      -6.7262      2.00000
      3      -6.6108      2.00000
      4      -6.5744      2.00000
      5      -6.4168      2.00000
      6      -6.3442      2.00000
      7      -6.1389      2.00000
      8      -5.9990      2.00000
      9      -5.9020      2.00000
     10      -5.8367      2.00000
     11      -3.1260      2.00000
     12      -1.3435      2.00000
     13       5.6515     -0.00000
     14       9.2017      0.00000
     15       9.5392      0.00000
     16      10.3595      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9004      2.00000
      2      -6.8407      2.00000
      3      -6.7411      2.00000
      4      -6.6436      2.00000
      5      -6.3182      2.00000
      6      -6.0866      2.00000
      7      -6.0685      2.00000
      8      -5.9649      2.00000
      9      -5.8216      2.00000
     10      -5.6806      2.00000
     11      -0.2077      2.00000
     12       1.4171      2.00000
     13       4.1150     -0.00000
     14       5.6299     -0.00000
     15       7.8837     -0.00000
     16       8.4057     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6189      2.00000
      2      -6.6178      2.00000
      3      -6.6178      2.00000
      4      -6.4231      2.00000
      5      -6.3474      2.00000
      6      -6.3474      2.00000
      7      -6.2515      2.00000
      8      -6.1871      2.00000
      9      -5.8609      2.00000
     10      -5.8609      2.00000
     11       3.1818      0.11332
     12       3.1818      0.11326
     13       3.7242     -0.00002
     14       4.8241     -0.00000
     15       4.8241     -0.00000
     16       5.3403     -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
-18.210  -0.000  -0.000   0.000  -0.000 -18.241  -0.000  -0.000
 -0.000 -18.205  -0.000   0.000  -0.000  -0.000 -18.236  -0.000
 -0.000  -0.000 -18.206  -0.000   0.000  -0.000  -0.000 -18.237
  0.000   0.000  -0.000 -18.205   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.210  -0.000  -0.000   0.000
-18.241  -0.000  -0.000   0.000  -0.000 -18.252  -0.000  -0.000
 -0.000 -18.236  -0.000   0.000  -0.000  -0.000 -18.247  -0.000
 -0.000  -0.000 -18.237  -0.000   0.000  -0.000  -0.000 -18.249
  0.000   0.000  -0.000 -18.236   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.241  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.127   0.000   0.000   0.000   0.000  -1.074  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.045  -0.000
 -0.000   2.903   0.000  -0.000  -0.000   0.000  -0.780  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   3.266   0.000  -0.000  -0.000   0.000  -1.150   0.000   0.000   0.486  -0.096  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   2.903  -0.000  -0.000   0.000  -0.000  -0.780   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   3.127  -0.000  -0.000   0.000   0.000  -1.074  -0.000   0.000   0.045  -0.000   0.000  -0.005
 -1.074  -0.000   0.000   0.000   0.000   1.005  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.042   0.000
 -0.000  -0.780   0.000   0.000   0.000  -0.000   0.649   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -1.150   0.000   0.000   0.000   0.000   1.023   0.000  -0.000  -0.476   0.108   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.780  -0.000  -0.000  -0.000   0.000   0.649   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -1.074   0.000   0.000  -0.000   0.000   1.005   0.000  -0.000  -0.042  -0.000  -0.000   0.006
  0.000  -0.000   0.486  -0.000  -0.000  -0.000   0.000  -0.476   0.000   0.000   2.737  -0.637   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.096   0.000   0.000   0.000   0.000   0.108  -0.000  -0.000  -0.637   0.242   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.045   0.000  -0.000   0.000   0.000  -0.042  -0.000   0.000   0.200  -0.000  -0.000  -0.035
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.141  -0.000   0.000
  0.045   0.000   0.000   0.000   0.000  -0.042  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.200  -0.000
 -0.000   0.000   0.000   0.000  -0.005   0.000  -0.000  -0.000  -0.000   0.006   0.000  -0.000  -0.035   0.000  -0.000   0.008
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.022   0.000   0.000
 -0.005   0.000   0.000   0.000  -0.000   0.006   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.035  -0.000


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


    CHARGE:  cpu time    0.0022: real time    0.0022
    FORLOC:  cpu time    0.0000: real time    0.0000
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0087: real time    0.0087
    FORCOR:  cpu time    0.0014: real time    0.0014
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   195.85254   195.85254   195.85254
  Ewald    -643.12694  -643.12683  -819.47906     0.00010    -0.00000    -0.00000
  Hartree   242.33899   242.33903   141.77058     0.00003    -0.00000    -0.00000
  E(xc)    -126.69543  -126.69541  -126.97482     0.00001    -0.00000    -0.00000
  Local     134.48003   134.47969   408.47806    -0.00029    -0.00000    -0.00000
  n-local  -168.54902  -168.46859  -168.84820     2.24504    -0.41193    -0.44914
  augment    65.38819    65.38836    65.93620     0.00014     0.00000     0.00000
  Kinetic   300.95606   299.81331   303.29991     9.88131    -1.71707    -1.70848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.11325     0.11325     0.03521     0.00000    -0.00000     0.00000
  in kB       3.99071     3.99071     1.24070     0.00000    -0.00000     0.00000
  external pressure =        3.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.47
      direct lattice vectors                 reciprocal lattice vectors
     3.019594664  0.000000000  0.000000000     0.331170277  0.191201248  0.000000000
    -1.509797332  2.615045688 -0.000000000    -0.000000000  0.382402497 -0.000000000
    -0.000000000  0.000000000  5.757917991    -0.000000000  0.000000000  0.173673887

  length of vectors
     3.019594664  3.019594664  5.757917991     0.382402497  0.382402497  0.173673887


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-03 -.126E-03 0.592E-06   0.348E-04 -.201E-04 -.374E-13   -.113E-16 -.173E-17 0.542E-19   -.155E-08 0.834E-09 0.177E-09
   -.566E-03 0.341E-03 0.592E-06   -.348E-04 0.201E-04 0.374E-13   0.260E-17 -.174E-17 -.163E-18   0.220E-08 -.133E-08 0.177E-09
 -----------------------------------------------------------------------------------------------
   -.324E-03 0.215E-03 0.118E-05   0.793E-14 -.844E-14 0.219E-17   -.867E-17 -.347E-17 -.108E-18   0.657E-09 -.496E-09 0.354E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74336      1.43948        -0.000000      0.000000      0.000000
      1.50980      0.87168      4.31844         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000324      0.000215      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49234216 eV

  energy  without entropy=       -1.48597376  energy(sigma->0) =       -1.49021936
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1559851E-05-0.156E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.8596286E-01 0.860E-01


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


    POTLOK:  cpu time    0.0029: real time    0.0029


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




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


    WAVPRE:  cpu time    0.0009: real time    0.0027
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0031: real time    0.0031
     LOOP+:  cpu time    0.4612: real time    0.5129


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


    POTLOK:  cpu time    0.0072: real time    0.0097
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1048: real time    0.1062
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1153: real time    0.1191

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1602330E-01  (-0.3740379E-01)
 number of electron      24.0000020 magnetization 
 augmentation part       11.4742011 magnetization 

 Broyden mixing:
  rms(total) = 0.90746E-01    rms(broyden)= 0.90727E-01
  rms(prec ) = 0.13126E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -624.78985141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.29695892
  PAW double counting   =      2511.94805917    -2444.28423205
  entropy T*S    EENTRO =        -0.00655102
  eigenvalues    EBANDS =      -134.01926346
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.50836548 eV

  energy without entropy =       -1.50181445  energy(sigma->0) =       -1.50618180


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




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


    POTLOK:  cpu time    0.0018: real time    0.0090
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1033: real time    0.1042
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1087: real time    0.1168

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1397200E-01  (-0.3729159E-02)
 number of electron      24.0000020 magnetization 
 augmentation part       11.4389803 magnetization 

 Broyden mixing:
  rms(total) = 0.29532E-01    rms(broyden)= 0.29530E-01
  rms(prec ) = 0.40369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9203
  0.9203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -627.76670886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.40883263
  PAW double counting   =      2510.37814666    -2442.80175094
  entropy T*S    EENTRO =        -0.00663995
  eigenvalues    EBANDS =      -131.05278740
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49439348 eV

  energy without entropy =       -1.48775353  energy(sigma->0) =       -1.49218016


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




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


    POTLOK:  cpu time    0.0029: real time    0.0094
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1129: real time    0.1141
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1193: real time    0.1271

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.1314322E-02  (-0.1990112E-03)
 number of electron      24.0000020 magnetization 
 augmentation part       11.4311799 magnetization 

 Broyden mixing:
  rms(total) = 0.23077E-01    rms(broyden)= 0.23077E-01
  rms(prec ) = 0.25399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6911
  1.2647  2.1175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -628.46835166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.43581961
  PAW double counting   =      2509.81188555    -2442.18902544
  entropy T*S    EENTRO =        -0.00658603
  eigenvalues    EBANDS =      -130.42333554
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49307916 eV

  energy without entropy =       -1.48649312  energy(sigma->0) =       -1.49088381


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




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


    POTLOK:  cpu time    0.0017: real time    0.0093
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1022: real time    0.1033
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1072: real time    0.1158

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.3734720E-03  (-0.4218068E-04)
 number of electron      24.0000020 magnetization 
 augmentation part       11.4298293 magnetization 

 Broyden mixing:
  rms(total) = 0.25599E-02    rms(broyden)= 0.25596E-02
  rms(prec ) = 0.28786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5903
  2.3510  1.2099  1.2099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -628.66666665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.44424455
  PAW double counting   =      2509.98969637    -2442.27535145
  entropy T*S    EENTRO =        -0.00646292
  eigenvalues    EBANDS =      -130.32467995
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49270568 eV

  energy without entropy =       -1.48624277  energy(sigma->0) =       -1.49055138


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




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


    POTLOK:  cpu time    0.0024: real time    0.0117
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0999: real time    0.1008
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1038: real time    0.1139

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1525647E-05  (-0.3588695E-05)
 number of electron      24.0000020 magnetization 
 augmentation part       11.4298293 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.55030797
  Ewald energy   TEWEN  =     -2101.52226018
  -Hartree energ DENC   =      -628.72242890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.44642415
  PAW double counting   =      2508.97738872    -2441.26541526
  entropy T*S    EENTRO =        -0.00645985
  eigenvalues    EBANDS =      -130.26873044
  atomic energy  EATOM  =      2586.31846658
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.49270721 eV

  energy without entropy =       -1.48624736  energy(sigma->0) =       -1.49055392


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698
  (the norm of the test charge is              1.0000)
       1 -39.7187       2 -39.7187
 
 
 
 E-fermi :   2.9921     XC(G=0): -10.7234     alpha+bet : -6.4275


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.0864      2.00000
      2      -6.8646      2.00000
      3      -6.5574      2.00000
      4      -6.5574      2.00000
      5      -6.5149      2.00000
      6      -6.5149      2.00000
      7      -6.0656      2.00000
      8      -6.0656      2.00000
      9      -5.8955      2.00000
     10      -5.8512      2.00000
     11      -5.8512      2.00000
     12      -0.5602      2.00000
     13      -0.2192      2.00000
     14      12.6122      0.00000
     15      16.7096      0.00000
     16      16.8303      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9252      2.00000
      2      -6.7304      2.00000
      3      -6.6315      2.00000
      4      -6.5009      2.00000
      5      -6.3385      2.00000
      6      -6.3033      2.00000
      7      -6.2627      2.00000
      8      -6.1340      2.00000
      9      -6.0877      2.00000
     10      -5.8529      2.00000
     11      -5.2434      2.00000
     12      -0.1240      2.00000
     13       0.7286      2.00000
     14      11.3583      0.00000
     15      13.3935      0.00000
     16      14.1609      0.00000

 k-point     3 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.1101      2.00000
      2      -6.9343      2.00000
      3      -6.7023      2.00000
      4      -6.3644      2.00000
      5      -6.3535      2.00000
      6      -6.2540      2.00000
      7      -6.0997      2.00000
      8      -5.8723      2.00000
      9      -5.8712      2.00000
     10      -5.8520      2.00000
     11      -3.0448      2.00000
     12       1.4875      2.00000
     13       3.0818      0.31889
     14       5.5386     -0.00000
     15       9.8052      0.00000
     16      10.9591      0.00000

 k-point     4 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.2410      2.00000
      2      -7.0671      2.00000
      3      -6.8931      2.00000
      4      -6.4831      2.00000
      5      -6.3094      2.00000
      6      -6.2089      2.00000
      7      -5.8861      2.00000
      8      -5.8794      2.00000
      9      -5.6246      2.00000
     10      -5.6045      2.00000
     11       0.4057      2.00000
     12       0.7741      2.00000
     13       4.4021     -0.00000
     14       5.4035     -0.00000
     15       5.5707     -0.00000
     16       7.6641     -0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.7833      2.00000
      2      -6.7567      2.00000
      3      -6.5526      2.00000
      4      -6.5368      2.00000
      5      -6.4507      2.00000
      6      -6.3935      2.00000
      7      -6.1542      2.00000
      8      -6.1277      2.00000
      9      -5.9202      2.00000
     10      -5.9136      2.00000
     11      -3.7327      2.00000
     12       0.9324      2.00000
     13       2.3655      2.00009
     14       8.5101      0.00000
     15       8.9853      0.00000
     16      12.9706      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.9641      2.00000
      2      -6.8013      2.00000
      3      -6.7898      2.00000
      4      -6.4733      2.00000
      5      -6.3372      2.00000
      6      -6.2883      2.00000
      7      -6.0766      2.00000
      8      -5.9754      2.00000
      9      -5.9439      2.00000
     10      -5.7162      2.00000
     11      -0.7852      2.00000
     12       3.2394     -0.07087
     13       3.6613     -0.00002
     14       5.0914     -0.00000
     15       7.1620     -0.00000
     16       7.9021     -0.00000

 k-point     7 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.7740      2.00000
      2      -6.4948      2.00000
      3      -6.4948      2.00000
      4      -6.4631      2.00000
      5      -6.4631      2.00000
      6      -6.4296      2.00000
      7      -6.2641      2.00000
      8      -6.0871      2.00000
      9      -5.9696      2.00000
     10      -5.9696      2.00000
     11       2.5883      2.01503
     12       2.5883      2.01503
     13       3.0430      0.58423
     14       6.7267     -0.00000
     15       7.1037     -0.00000
     16       7.1037     -0.00000

 k-point     8 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0309      2.00000
      2      -6.9194      2.00000
      3      -6.5568      2.00000
      4      -6.5568      2.00000
      5      -6.5341      2.00000
      6      -6.5341      2.00000
      7      -6.0012      2.00000
      8      -6.0012      2.00000
      9      -5.8956      2.00000
     10      -5.8956      2.00000
     11      -5.2699      2.00000
     12      -3.4130      2.00000
     13       3.6718     -0.00002
     14       8.5468      0.00000
     15      16.9347      0.00000
     16      17.3813      0.00000

 k-point     9 :       0.1667   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -6.8760      2.00000
      2      -6.7762      2.00000
      3      -6.6119      2.00000
      4      -6.5634      2.00000
      5      -6.3461      2.00000
      6      -6.3249      2.00000
      7      -6.2085      2.00000
      8      -6.1400      2.00000
      9      -6.0474      2.00000
     10      -5.9118      2.00000
     11      -4.5808      2.00000
     12      -2.7172      2.00000
     13       4.3428     -0.00000
     14       9.1810      0.00000
     15      11.9083      0.00000
     16      13.4816      0.00000

 k-point    10 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.0611      2.00000
      2      -6.9755      2.00000
      3      -6.7536      2.00000
      4      -6.6140      2.00000
      5      -6.1692      2.00000
      6      -6.1399      2.00000
      7      -5.9885      2.00000
      8      -5.9877      2.00000
      9      -5.8589      2.00000
     10      -5.8391      2.00000
     11      -2.4698      2.00000
     12      -0.7174      2.00000
     13       5.9753     -0.00000
     14       6.2442     -0.00000
     15       7.8950     -0.00000
     16      10.7429      0.00000

 k-point    11 :       0.5000   -0.0000    0.3333
  band No.  band energies     occupation 
      1      -7.1891      2.00000
      2      -7.1135      2.00000
      3      -6.8978      2.00000
      4      -6.7282      2.00000
      5      -6.2082      2.00000
      6      -5.9972      2.00000
      7      -5.9943      2.00000
      8      -5.8013      2.00000
      9      -5.6187      2.00000
     10      -5.6090      2.00000
     11       0.8724      2.00000
     12       1.0731      2.00000
     13       3.0049      0.89200
     14       3.0140      0.81606
     15       8.9876      0.00000
     16       9.6896      0.00000

 k-point    12 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7688      2.00000
      2      -6.7448      2.00000
      3      -6.6356      2.00000
      4      -6.5953      2.00000
      5      -6.4405      2.00000
      6      -6.3683      2.00000
      7      -6.1741      2.00000
      8      -6.0331      2.00000
      9      -5.9365      2.00000
     10      -5.8727      2.00000
     11      -3.1443      2.00000
     12      -1.3615      2.00000
     13       5.6306     -0.00000
     14       9.0836      0.00000
     15       9.4389      0.00000
     16      10.3080      0.00000

 k-point    13 :       0.3333    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.9158      2.00000
      2      -6.8574      2.00000
      3      -6.7611      2.00000
      4      -6.6667      2.00000
      5      -6.3498      2.00000
      6      -6.1179      2.00000
      7      -6.1002      2.00000
      8      -5.9974      2.00000
      9      -5.8581      2.00000
     10      -5.7193      2.00000
     11      -0.2491      2.00000
     12       1.3798      2.00000
     13       4.0343     -0.00000
     14       5.5562     -0.00000
     15       7.7940     -0.00000
     16       8.3505     -0.00000

 k-point    14 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.6442      2.00000
      2      -6.6442      2.00000
      3      -6.6439      2.00000
      4      -6.4470      2.00000
      5      -6.3723      2.00000
      6      -6.3723      2.00000
      7      -6.2773      2.00000
      8      -6.2143      2.00000
      9      -5.8952      2.00000
     10      -5.8952      2.00000
     11       3.1072      0.18256
     12       3.1072      0.18247
     13       3.6650     -0.00002
     14       4.7485     -0.00000
     15       4.7485     -0.00000
     16       5.2836     -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
-18.228  -0.000  -0.000   0.000  -0.000 -18.258  -0.000  -0.000
 -0.000 -18.223  -0.000   0.000  -0.000  -0.000 -18.253  -0.000
 -0.000  -0.000 -18.224  -0.000   0.000  -0.000  -0.000 -18.255
  0.000   0.000  -0.000 -18.223   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.228  -0.000  -0.000   0.000
-18.258  -0.000  -0.000   0.000  -0.000 -18.268  -0.000  -0.000
 -0.000 -18.253  -0.000   0.000  -0.000  -0.000 -18.264  -0.000
 -0.000  -0.000 -18.255  -0.000   0.000  -0.000  -0.000 -18.266
  0.000   0.000  -0.000 -18.253   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000 -18.258  -0.000  -0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.003
 -0.000  -0.000  -0.005   0.000   0.000  -0.000  -0.000  -0.005
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.119  -0.000   0.000  -0.000  -0.000  -1.060   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.046   0.000
 -0.000   2.886   0.000   0.000   0.000   0.000  -0.763   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   3.249  -0.000  -0.000   0.000  -0.000  -1.133  -0.000   0.000   0.465  -0.088  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   2.886  -0.000   0.000   0.000   0.000  -0.763   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   3.119   0.000   0.000   0.000   0.000  -1.060  -0.000   0.000   0.046  -0.000   0.000  -0.005
 -1.060   0.000  -0.000   0.000   0.000   0.984  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.043   0.000
  0.000  -0.763  -0.000  -0.000  -0.000   0.000   0.632   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -1.133   0.000   0.000   0.000   0.000   1.008   0.000  -0.000  -0.457   0.102   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.763  -0.000   0.000  -0.000   0.000   0.632   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -1.060   0.000   0.000  -0.000   0.000   0.984   0.000  -0.000  -0.043   0.000  -0.000   0.006
 -0.000   0.000   0.465  -0.000  -0.000  -0.000  -0.000  -0.457   0.000   0.000   2.714  -0.626   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.088   0.000   0.000   0.000   0.000   0.102  -0.000  -0.000  -0.626   0.238   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.046   0.000  -0.000   0.000   0.000  -0.043  -0.000  -0.000   0.197  -0.000   0.000  -0.035
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.139   0.000   0.000
  0.046   0.000   0.000  -0.000   0.000  -0.043  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.197   0.000
 -0.000  -0.000   0.000   0.000  -0.005   0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.035   0.000   0.000   0.008
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.022   0.000  -0.000
 -0.005  -0.000  -0.000  -0.000  -0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.035   0.000


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


    CHARGE:  cpu time    0.0029: real time    0.0029
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0031: real time    0.0031
    STRESS:  cpu time    0.0086: real time    0.0086
    FORCOR:  cpu time    0.0014: real time    0.0014
    FORHAR:  cpu time    0.0003: real time    0.0003
    MIXING:  cpu time    0.0002: real time    0.0002
    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   194.55031   194.55031   194.55031
  Ewald    -643.74624  -643.74612  -814.03014     0.00010    -0.00000    -0.00000
  Hartree   242.04362   242.04366   144.63213     0.00004    -0.00000    -0.00000
  E(xc)    -126.67755  -126.67753  -126.94995     0.00001    -0.00000    -0.00000
  Local     136.68138   136.68104   401.67262    -0.00030    -0.00000    -0.00000
  n-local  -168.64290  -168.56687  -168.93092     2.23003    -0.41027    -0.44679
  augment    65.37468    65.37482    65.88993     0.00013     0.00001     0.00000
  Kinetic   300.93072   299.80189   303.19912     9.82730    -1.71477    -1.70556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01240    -0.01240     0.03309    -0.00000     0.00000    -0.00000
  in kB      -0.43396    -0.43396     1.15821    -0.00000     0.00000    -0.00000
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       45.77
      direct lattice vectors                 reciprocal lattice vectors
     3.030402102  0.000000000  0.000000000     0.329989211  0.190519360  0.000000000
    -1.515201051  2.624405204 -0.000000000    -0.000000000  0.381038720 -0.000000000
    -0.000000000  0.000000000  5.755188301    -0.000000000  0.000000000  0.173756261

  length of vectors
     3.030402102  3.030402102  5.755188301     0.381038720  0.381038720  0.173756261


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.245E-03 -.127E-03 0.611E-06   0.355E-04 -.205E-04 -.370E-13   -.121E-16 0.139E-16 0.271E-18   -.317E-07 0.162E-07 -.131E-08
   -.572E-03 0.344E-03 0.611E-06   -.355E-04 0.205E-04 0.370E-13   0.520E-17 -.139E-16 -.271E-18   0.986E-07 -.590E-07 -.131E-08
 -----------------------------------------------------------------------------------------------
   -.327E-03 0.217E-03 0.122E-05   -.236E-14 0.869E-14 -.505E-17   -.694E-17 -.977E-25 0.000E+00   0.669E-07 -.428E-07 -.262E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      1.74960      1.43880         0.000000      0.000000     -0.000000
      1.51520      0.87480      4.31639        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000327      0.000217      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.49270721 eV

  energy  without entropy=       -1.48624736  energy(sigma->0) =       -1.49055392
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3650467E-03-0.365E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.4210352E+01 0.421E+01


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


    POTLOK:  cpu time    0.0028: real time    0.0028


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000365  1 .order   -0.000345   -0.000794    0.000104
  (g-gl).g = 0.742E-03      g.g   = 0.649E-03  gl.gl    = 0.849E-02
 g(Force)  = 0.277E-40   g(Stress)= 0.649E-03 ortho     =-0.936E-04
 gamma     =   0.08743
 trial     =   1.23972
 opt step  =   1.09561  (harmonic =   1.09561) maximal distance =0.00000000
 next E    =    -1.492693   (d E  =  -0.00035)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.5883: real time    0.6300
    4ORBIT:  cpu time    0.0001: real time    0.0004

 total amount of memory used by VASP MPI-rank0    30537. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        229. kBytes
   fftplans  :        100. kBytes
   grid      :        133. kBytes
   one-center:         15. kBytes
   wavefun   :         60. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        8.239
                            User time (sec):        6.852
                          System time (sec):        1.387
                         Elapsed time (sec):        9.113
  
                   Maximum memory used (kb):       71508.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31503
                          Major page faults:           14
                 Voluntary context switches:         5906
