 vasp.5.2.12 11Nov11 complex                                                    
  
 executed on             LinuxIFC date 2013.10.07  22:01:28
 running on    8 nodes
 distr:  one band on    8 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Li_sv 23Jan2001                

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend that you set                      |
|        NPAR = approx SQRT( number of cores)                                 |
|      This will greatly improve the performance of VASP for DFT.             |
|      The default NPAR=number of cores might be grossly inefficient          |
|      on modern multi-core architectures or massively parallel machines.     |
|      Unfortunately you need to use the default for hybrid, GW and RPA       |
|      calculations.                                                          |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:   PAW_PBE Li_sv 23Jan2001                
   VRHFIN =Li: 1s2s2p                                                           
   LEXCH  = PE                                                                  
   EATOM  =   202.7858 eV,   14.9043 Ry                                         
                                                                                
   TITEL  = PAW_PBE Li_sv 23Jan2001                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    7.010; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    2.050    outmost cutoff radius                                   
   RWIGS  =    2.050; RWIGS  =    1.085    wigner-seitz radius (au A)           
   ENMAX  =  271.649; ENMIN  =  203.737 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  428.394                                                            
   RMAX   =    2.797    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.094    radius for radial grids                                 
   RDEPT  =    1.550    core radius for aug-charge                              
   QCUT   =   -4.468; QGAM   =    8.937    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.550                                                     
     0   .000     23  2.050                                                     
     0   .000     23  1.550                                                     
     0   .000     23  2.050                                                     
     1  -.200     23  2.050                                                     
     1  1.500     23  2.050                                                     
     2   .000      7  1.550                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.33
 optimisation between [QCUT,QGAM] = [ 11.55, 23.28] = [ 37.34,151.76] Ry 
 Optimized for a Real-space Cutoff    1.32 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    11.548     5.519    0.68E-05    0.20E-05    0.27E-07
   0      9    11.548    24.272    0.42E-04    0.24E-04    0.63E-07
   1      9    11.548     4.148    0.83E-04    0.77E-04    0.38E-06
   1      9    11.548    11.842    0.23E-03    0.17E-03    0.54E-06
 PAW_PBE Li_sv 23Jan2001                :
 energy of atom  1       EATOM= -202.7858
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Li1                                     
  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  0.000  0.000  0.000-
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     3.5070000000
  
  Lattice vectors:
  
 A1 = (   1.7535000000,   1.7535000000,   1.7535000000)
 A2 = (   1.7535000000,  -1.7535000000,  -1.7535000000)
 A3 = (  -1.7535000000,   1.7535000000,  -1.7535000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 body centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 48 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry O_h .

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 48 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry O_h .
 
 
 KPOINTS: pymatgen generated KPOINTS with grid den

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     16 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      1.000000
  0.000000  0.166667  0.000000     12.000000
  0.333333  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     12.000000
  0.000000  0.333333  0.000000     12.000000
  0.500000  0.333333  0.000000     12.000000
  0.000000  0.500000  0.000000      6.000000
  0.000000  0.166667  0.166667     24.000000
  0.500000  0.166667  0.166667     24.000000
  0.000000  0.333333  0.166667     48.000000
  0.000000  0.333333  0.333333      8.000000
  0.166667  0.333333  0.333333      8.000000
  0.166667  0.500000  0.333333     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.095048  0.000000  0.000000      6.000000
  0.190096  0.000000  0.000000      6.000000
  0.285144  0.000000  0.000000      1.000000
 -0.047524  0.047524  0.000000     12.000000
  0.142572  0.047524  0.000000     24.000000
  0.237620  0.047524  0.000000     12.000000
 -0.095048  0.095048  0.000000     12.000000
  0.190096  0.095048  0.000000     12.000000
 -0.142572  0.142572  0.000000      6.000000
 -0.095048  0.047524  0.047524     24.000000
  0.190096  0.047524  0.047524     24.000000
 -0.142572  0.095048  0.047524     48.000000
 -0.190096  0.095048  0.095048      8.000000
 -0.095048  0.095048  0.095048      8.000000
 -0.142572  0.142572  0.095048     12.000000
 
 TETIRR: Found    191 inequivalent tetrahedra from     1296


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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   number of bands    NBANDS=      5
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  18816
   max r-space proj   IRMAX =   8514   max aug-charges    IRDMAX=  19213
   dimension x,y,z NGX =    24 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    48 NGYF=   56 NGZF=   56
   support grid    NGXF=    48 NGYF=   56 NGZF=   56
   ions per type =               1
 NGX,Y,Z   is equivalent  to a cutoff of  13.14, 13.27, 13.27 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.27, 26.55, 26.55 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    23 NGY =   26 NGZ =   26
 SYSTEM =  unknown system                          
 POSCAR =  Li1                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.   5.65  6.52  6.52*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  428.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.5E-04   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.5E-03   stopping-criterion for IOM
   NSW    =     99    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     99    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=  -0.211E-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 =   7.01
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       3.0000    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 =    -5;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      T    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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      21.57       145.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.848248  1.602956  9.789726  0.719525
  Thomas-Fermi vector in A             =   1.963882
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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
   RTIME   =    0.100 relaxation time in fs

 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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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            3
 real space projection scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      520.00
  volume of cell :       21.57
      direct lattice vectors                 reciprocal lattice vectors
     1.753500000  1.753500000  1.753500000     0.570287995  0.000000000  0.000000000
     0.000000000  3.507000000  0.000000000    -0.285143998  0.285143998  0.000000000
     0.000000000  0.000000000  3.507000000    -0.285143998  0.000000000  0.285143998

  length of vectors
     3.037151091  3.507000000  3.507000000     0.570287995  0.403254509  0.403254509


 
 k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       0.005
   0.09504800  0.00000000  0.00000000       0.028
   0.19009600  0.00000000  0.00000000       0.028
   0.28514400  0.00000000  0.00000000       0.005
  -0.04752400  0.04752400  0.00000000       0.056
   0.14257200  0.04752400  0.00000000       0.111
   0.23762000  0.04752400  0.00000000       0.056
  -0.09504800  0.09504800  0.00000000       0.056
   0.19009600  0.09504800  0.00000000       0.056
  -0.14257200  0.14257200  0.00000000       0.028
  -0.09504800  0.04752400  0.04752400       0.111
   0.19009600  0.04752400  0.04752400       0.111
  -0.14257200  0.09504800  0.04752400       0.222
  -0.19009600  0.09504800  0.09504800       0.037
  -0.09504800  0.09504800  0.09504800       0.037
  -0.14257200  0.14257200  0.09504800       0.056
 
 k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.028
   0.33333333  0.00000000  0.00000000       0.028
   0.50000000  0.00000000  0.00000000       0.005
   0.00000000  0.16666667  0.00000000       0.056
   0.33333333  0.16666667  0.00000000       0.111
   0.50000000  0.16666667  0.00000000       0.056
   0.00000000  0.33333333  0.00000000       0.056
   0.50000000  0.33333333  0.00000000       0.056
   0.00000000  0.50000000  0.00000000       0.028
   0.00000000  0.16666667  0.16666667       0.111
   0.50000000  0.16666667  0.16666667       0.111
   0.00000000  0.33333333  0.16666667       0.222
   0.00000000  0.33333333  0.33333333       0.037
   0.16666667  0.33333333  0.33333333       0.037
   0.16666667  0.50000000  0.33333333       0.056
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     603
 k-point  2 :  0.16670.00000.0000  plane waves:     587
 k-point  3 :  0.33330.00000.0000  plane waves:     590
 k-point  4 :  0.50000.00000.0000  plane waves:     586
 k-point  5 :  0.00000.16670.0000  plane waves:     585
 k-point  6 :  0.33330.16670.0000  plane waves:     580
 k-point  7 :  0.50000.16670.0000  plane waves:     578
 k-point  8 :  0.00000.33330.0000  plane waves:     577
 k-point  9 :  0.50000.33330.0000  plane waves:     578
 k-point 10 :  0.00000.50000.0000  plane waves:     590
 k-point 11 :  0.00000.16670.1667  plane waves:     588
 k-point 12 :  0.50000.16670.1667  plane waves:     583
 k-point 13 :  0.00000.33330.1667  plane waves:     581
 k-point 14 :  0.00000.33330.3333  plane waves:     577
 k-point 15 :  0.16670.33330.3333  plane waves:     589
 k-point 16 :  0.16670.50000.3333  plane waves:     566

 maximum and minimum number of plane-waves per node :        79       67

 maximum number of plane-waves:       603
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -7   IZMIN=   -6

 NGX is ok and might be reduce to  24
 NGY is ok and might be reduce to  28
 NGZ is ok and might be reduce to  26

 real space projection operators:
  total allocation   :        513.31 KBytes
  max/ min on nodes  :         65.31         63.75


 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 on root node    32757. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        224. kBytes
   fftplans  :        722. kBytes
   grid      :       1583. kBytes
   one-center:          6. kBytes
   wavefun   :        222. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 13   NGZ = 13
  (NGX  = 48   NGY  = 56   NGZ  = 56)
  gives a total of   1859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       3.0000000 magnetization       0.6000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1045
 Maximum index for augmentation-charges         2273 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.637
 Maximum number of real-space cells 4x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.10: real time    0.10
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.48: real time    0.64
 BZINTS: Fermi energy:  0.731224;  3.000000 electrons
         Band energy: -93.912393;  BLOECHL correction: -0.243067
       DOS:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.76

 eigenvalue-minimisations  :   325
 total energy-change (2. order) :-0.4680530E+00  (-0.5263256E+02)
 number of electron       3.0000000 magnetization       0.6000000
 augmentation part        3.0000000 magnetization       0.6000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -33.13506969
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.90767457
  PAW double counting   =        56.94305672      -80.65727742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -93.91239310
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -0.46805304 eV

  energy without entropy =       -0.46805304  energy(sigma->0) =       -0.46805304


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




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


     EDDAV:  cpu time    0.40: real time    0.40
 BZINTS: Fermi energy: -0.275254;  3.000000 electrons
         Band energy: -95.036342;  BLOECHL correction: -0.173655
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.40: real time    0.41

 eigenvalue-minimisations  :   410
 total energy-change (2. order) :-0.1123949E+01  (-0.1080562E+01)
 number of electron       3.0000000 magnetization       0.6000000
 augmentation part        3.0000000 magnetization       0.6000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -33.13506969
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.90767457
  PAW double counting   =        56.94305672      -80.65727742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.03634216
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.59200210 eV

  energy without entropy =       -1.59200210  energy(sigma->0) =       -1.59200210


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




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


     EDDAV:  cpu time    0.34: real time    0.34
 BZINTS: Fermi energy: -0.282841;  3.000000 electrons
         Band energy: -95.046119;  BLOECHL correction: -0.173310
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.35

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9777063E-02  (-0.9613693E-02)
 number of electron       3.0000000 magnetization       0.6000000
 augmentation part        3.0000000 magnetization       0.6000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -33.13506969
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.90767457
  PAW double counting   =        56.94305672      -80.65727742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.04611923
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.60177916 eV

  energy without entropy =       -1.60177916  energy(sigma->0) =       -1.60177916


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




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


     EDDAV:  cpu time    0.35: real time    0.37
 BZINTS: Fermi energy: -0.282854;  3.000000 electrons
         Band energy: -95.046235;  BLOECHL correction: -0.173309
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.38

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1153587E-03  (-0.1147221E-03)
 number of electron       3.0000000 magnetization       0.6000000
 augmentation part        3.0000000 magnetization       0.6000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -33.13506969
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.90767457
  PAW double counting   =        56.94305672      -80.65727742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.04623459
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.60189452 eV

  energy without entropy =       -1.60189452  energy(sigma->0) =       -1.60189452


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




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


     EDDAV:  cpu time    0.28: real time    0.28
 BZINTS: Fermi energy: -0.282854;  3.000000 electrons
         Band energy: -95.046236;  BLOECHL correction: -0.173309
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.32

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.1477178E-05  (-0.1475798E-05)
 number of electron       2.9999999 magnetization      -0.0236709
 augmentation part        1.2582579 magnetization      -0.1588207

 Broyden mixing:
  rms(total) = 0.44172E+00    rms(broyden)= 0.44172E+00
  rms(prec ) = 0.44543E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -33.13506969
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.90767457
  PAW double counting   =        56.94305672      -80.65727742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.04623606
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.60189600 eV

  energy without entropy =       -1.60189600  energy(sigma->0) =       -1.60189600


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.09: real time    0.10
  RMM-DIIS:  cpu time    0.20: real time    0.20
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.287620;  3.000000 electrons
         Band energy: -95.354809;  BLOECHL correction: -0.182009
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.40

 eigenvalue-minimisations  :   334
 total energy-change (2. order) :-0.2434747E+00  (-0.1285541E-01)
 number of electron       2.9999999 magnetization       0.0447530
 augmentation part        1.2593513 magnetization      -0.0090062

 Broyden mixing:
  rms(total) = 0.20007E+00    rms(broyden)= 0.20007E+00
  rms(prec ) = 0.20365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -32.98422121
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.83112333
  PAW double counting   =        58.26173686      -81.98515686
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.35480872
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.84537072 eV

  energy without entropy =       -1.84537072  energy(sigma->0) =       -1.84537072


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.19: real time    0.19
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.295555;  3.000000 electrons
         Band energy: -95.455782;  BLOECHL correction: -0.182267
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.6622505E-01  (-0.2726860E-02)
 number of electron       2.9999999 magnetization       0.0442871
 augmentation part        1.2593670 magnetization       0.0009363

 Broyden mixing:
  rms(total) = 0.98453E-02    rms(broyden)= 0.98451E-02
  rms(prec ) = 0.29178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  0.8479  0.6783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -32.91880614
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.81300867
  PAW double counting   =        58.80671227      -82.54268438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.45578208
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.91159576 eV

  energy without entropy =       -1.91159576  energy(sigma->0) =       -1.91159576


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.19: real time    0.19
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.300430;  3.000000 electrons
         Band energy: -95.535669;  BLOECHL correction: -0.183693
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.33

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.2363641E-02  (-0.1688155E-03)
 number of electron       2.9999999 magnetization       0.0036511
 augmentation part        1.2592578 magnetization      -0.0214580

 Broyden mixing:
  rms(total) = 0.75402E-02    rms(broyden)= 0.75402E-02
  rms(prec ) = 0.16611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9852
  1.5631  0.7189  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -32.83119100
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.80779315
  PAW double counting   =        59.52942376      -83.27027220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.53566901
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.91395941 eV

  energy without entropy =       -1.91395941  energy(sigma->0) =       -1.91395941


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.18: real time    0.18
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.308785;  3.000000 electrons
         Band energy: -95.627390;  BLOECHL correction: -0.189143
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :   302
 total energy-change (2. order) :-0.6020757E-02  (-0.3840945E-04)
 number of electron       2.9999999 magnetization       0.0025736
 augmentation part        1.2591220 magnetization      -0.0020306

 Broyden mixing:
  rms(total) = 0.21087E-02    rms(broyden)= 0.21087E-02
  rms(prec ) = 0.24538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1435
  2.4337  0.8127  0.6675  0.6601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -32.73550006
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.80190826
  PAW double counting   =        60.28839962      -84.03335366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.62739020
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.91998016 eV

  energy without entropy =       -1.91998016  energy(sigma->0) =       -1.91998016


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.18: real time    0.18
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.309388;  3.000000 electrons
         Band energy: -95.634508;  BLOECHL correction: -0.189140
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.29

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.3999833E-04  (-0.5519579E-05)
 number of electron       2.9999999 magnetization       0.0025736
 augmentation part        1.2591220 magnetization      -0.0020306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.84445701
  Ewald energy   TEWEN  =       -67.24232735
  -1/2 Hartree   DENC   =       -32.72768796
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.80134961
  PAW double counting   =        60.31983011      -84.06495998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.63450783
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92002016 eV

  energy without entropy =       -1.92002016  energy(sigma->0) =       -1.92002016


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




 average (electrostatic) potential at core
  the test charge radii are     0.8577
  (the norm of the test charge is              1.0000)
       1 -21.4413
 
 
 
 E-fermi :  -0.3094     XC(G=0):  -7.0226     alpha+bet : -6.2133


 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9653      1.00000
      2      -3.8442      1.00000
      3      13.6171      0.00000
      4      13.6172      0.00000
      5      13.6172      0.00000

 k-point   2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9579      1.00000
      2      -2.8075      1.01566
      3       9.9850      0.00000
      4       9.9850      0.00000
      5      12.2602      0.00000

 k-point   3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9451      1.00000
      2       0.3836      0.10978
      3       6.2443      0.00000
      4       6.2443      0.00000
      5       8.5107      0.00000

 k-point   4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9395      1.00000
      2       4.9466      0.00000
      3       4.9467      0.00000
      4       4.9467      0.00000
      5       7.1529      0.00000

 k-point   5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.9614      1.00000
      2      -3.3297      1.00000
      3      10.5253      0.00000
      4      11.9467      0.00000
      5      12.8313      0.00000

 k-point   6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.9509      1.00000
      2      -1.2532      0.94042
      3       5.9199      0.00000
      4       8.1295      0.00000
      5      11.2107      0.00000

 k-point   7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.9421      1.00000
      2       2.5254     -0.03294
      3       3.8521      0.00000
      4       5.5962      0.00000
      5       9.0382      0.00000

 k-point   8 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.9538      1.00000
      2      -1.8045      1.08479
      3       5.6114      0.00000
      4      10.1915      0.00000
      5      11.5278      0.00000

 k-point   9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.9474      1.00000
      2       0.5653     -0.02209
      3       2.9506      0.00000
      4       7.4876      0.00000
      5      10.7885      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -46.9501      1.00000
      2      -0.0978      0.23986
      3       2.6880      0.00000
      4       9.5713      0.00000
      5      10.9986      0.00000

 k-point  11 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.9557      1.00000
      2      -2.2988      1.03790
      3       7.7890      0.00000
      4       8.8269      0.00000
      5      11.0721      0.00000

 k-point  12 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.9461      1.00000
      2       0.7848     -0.00633
      3       3.8551      0.00000
      4       5.8525      0.00000
      5      11.9981      0.00000

 k-point  13 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -46.9500      1.00000
      2      -0.3303      0.50381
      3       3.7768      0.00000
      4       7.4058      0.00000
      5      10.0833      0.00000

 k-point  14 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.9481      1.00000
      2       1.9032     -0.12451
      3       1.9032      0.00000
      4       5.3957      0.00000
      5       9.7841      0.00000

 k-point  15 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.9514      1.00000
      2      -0.7597      0.73578
      3       5.8872      0.00000
      4       5.8872      0.00000
      5       8.4150      0.00000

 k-point  16 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1     -46.9490      1.00000
      2       1.2421     -0.13899
      3       2.8497      0.00000
      4       5.2373      0.00000
      5       7.9321      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9660      1.00000
      2      -3.8381      1.00000
      3      13.6182      0.00000
      4      13.6182      0.00000
      5      13.6182      0.00000

 k-point   2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9587      1.00000
      2      -2.8014      1.01573
      3       9.9892      0.00000
      4       9.9892      0.00000
      5      12.2625      0.00000

 k-point   3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9459      1.00000
      2       0.3894      0.10798
      3       6.2493      0.00000
      4       6.2493      0.00000
      5       8.5167      0.00000

 k-point   4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9403      1.00000
      2       4.9518      0.00000
      3       4.9518      0.00000
      4       4.9518      0.00000
      5       7.1589      0.00000

 k-point   5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.9621      1.00000
      2      -3.3236      1.00000
      3      10.5296      0.00000
      4      11.9494      0.00000
      5      12.8332      0.00000

 k-point   6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.9516      1.00000
      2      -1.2473      0.93870
      3       5.9252      0.00000
      4       8.1341      0.00000
      5      11.2152      0.00000

 k-point   7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.9429      1.00000
      2       2.5309     -0.03271
      3       3.8577      0.00000
      4       5.6013      0.00000
      5       9.0440      0.00000

 k-point   8 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.9545      1.00000
      2      -1.7986      1.08573
      3       5.6169      0.00000
      4      10.1949      0.00000
      5      11.5308      0.00000

 k-point   9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.9481      1.00000
      2       0.5709     -0.02315
      3       2.9565      0.00000
      4       7.4924      0.00000
      5      10.7928      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -46.9508      1.00000
      2      -0.0922      0.22444
      3       2.6939      0.00000
      4       9.5749      0.00000
      5      11.0019      0.00000

 k-point  11 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.9565      1.00000
      2      -2.2928      1.03829
      3       7.7941      0.00000
      4       8.8316      0.00000
      5      11.0755      0.00000

 k-point  12 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.9469      1.00000
      2       0.7905     -0.00699
      3       3.8605      0.00000
      4       5.8579      0.00000
      5      12.0011      0.00000

 k-point  13 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -46.9508      1.00000
      2      -0.3245      0.49528
      3       3.7825      0.00000
      4       7.4109      0.00000
      5      10.0871      0.00000

 k-point  14 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.9489      1.00000
      2       1.9088     -0.12308
      3       1.9088      0.00000
      4       5.4014      0.00000
      5       9.7880      0.00000

 k-point  15 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.9521      1.00000
      2      -0.7539      0.73280
      3       5.8925      0.00000
      4       5.8925      0.00000
      5       8.4196      0.00000

 k-point  16 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1     -46.9498      1.00000
      2       1.2477     -0.13838
      3       2.8554      0.00000
      4       5.2427      0.00000
      5       7.9368      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-52.936  10.809   0.000   0.000  -0.000   0.000   0.000  -0.000
 10.809  -0.914  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.562  -0.000  -0.000   0.079  -0.000  -0.000
  0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.079  -0.000
 -0.000   0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.079
  0.000  -0.000   0.079  -0.000  -0.000   1.776  -0.000  -0.000
  0.000  -0.000  -0.000   0.079  -0.000  -0.000   1.776  -0.000
 -0.000   0.000  -0.000  -0.000   0.079  -0.000  -0.000   1.776
 pseudopotential strength for first ion, spin component:           2
-52.937  10.809   0.000   0.000  -0.000   0.000   0.000  -0.000
 10.809  -0.914  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.562  -0.000  -0.000   0.079  -0.000  -0.000
  0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.079  -0.000
 -0.000   0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.079
  0.000  -0.000   0.079  -0.000  -0.000   1.777  -0.000  -0.000
  0.000  -0.000  -0.000   0.079  -0.000  -0.000   1.777  -0.000
 -0.000   0.000  -0.000  -0.000   0.079  -0.000  -0.000   1.777
 total augmentation occupancy for first ion, spin component:           1
  2.021   0.141   0.000   0.000   0.000   0.000   0.000   0.000
  0.141   0.965   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.044   0.000  -0.000  -0.003  -0.000  -0.000
  0.000   0.000   0.000   0.044   0.000   0.000  -0.003   0.000
  0.000   0.000  -0.000   0.000   0.044  -0.000   0.000  -0.003
  0.000   0.000  -0.003   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.003  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.003  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.003   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.101   0.098   0.000   2.199
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.33: real time    0.33
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.84446     3.84446     3.84446
  Ewald     -22.41411   -22.41411   -22.41411    -0.00000     0.00000     0.00000
  Hartree    10.90820    10.90820    10.90820    -0.00000    -0.00000    -0.00000
  E(xc)     -11.75118   -11.75118   -11.75118    -0.00000    -0.00000    -0.00000
  Local      22.53707    22.53699    22.53699    -0.00003    -0.00002    -0.00003
  n-local   -18.27986   -18.05139   -17.99172     0.08512    -0.05555     0.06874
  augment    -5.45109    -5.45101    -5.45101    -0.00001     0.00002    -0.00001
  Kinetic    22.21845    19.92494    18.75947    -1.39496     0.49839    -0.81555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13335    -0.13335    -0.13335    -0.00000     0.00000    -0.00000
  in kB      -9.90670    -9.90670    -9.90670    -0.00000     0.00000    -0.00000
  external pressure =       -9.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       21.57
      direct lattice vectors                 reciprocal lattice vectors
     1.753500000  1.753500000  1.753500000     0.570287995  0.000000000  0.000000000
     0.000000000  3.507000000  0.000000000    -0.285143998  0.285143998  0.000000000
     0.000000000  0.000000000  3.507000000    -0.285143998  0.000000000  0.285143998

  length of vectors
     3.037151091  3.507000000  3.507000000     0.570287995  0.403254509  0.403254509


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.541E-15 -.637E-15 0.314E-15   0.473E-16 -.785E-16 0.163E-16   0.000E+00 -.414E-24 0.000E+00   0.152E-14 0.792E-16 0.608E-15
 -----------------------------------------------------------------------------------------------
   -.541E-15 -.637E-15 0.314E-15   0.473E-16 -.785E-16 0.163E-16   0.000E+00 -.414E-24 0.000E+00   0.152E-14 0.792E-16 0.608E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.920020 eV

  energy  without entropy=       -1.920020  energy(sigma->0) =       -1.920020
 


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


    POTLOK:  cpu time    0.05: real time    0.05


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




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


    WAVPRE:  cpu time    0.00: real time    0.00
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :        522.69 KBytes
  max/ min on nodes  :         66.44         65.00

    ORTHCH:  cpu time    0.04: real time    0.04
     LOOP+:  cpu time    5.23: real time    5.53


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    0.29: real time    0.29
 BZINTS: Fermi energy: -0.269439;  3.000000 electrons
         Band energy: -95.133837;  BLOECHL correction: -0.190752
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.36

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.3236620E-02  (-0.8222133E-02)
 number of electron       2.9999999 magnetization       0.0019342
 augmentation part        1.2583106 magnetization      -0.0001289

 Broyden mixing:
  rms(total) = 0.29862E-01    rms(broyden)= 0.29854E-01
  rms(prec ) = 0.62646E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.91961843
  Ewald energy   TEWEN  =       -67.67771139
  -1/2 Hartree   DENC   =       -32.93803713
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.86756677
  PAW double counting   =        60.30644336      -84.05108571
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.13383735
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92321678 eV

  energy without entropy =       -1.92321678  energy(sigma->0) =       -1.92321678


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.19: real time    0.19
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.271504;  3.000000 electrons
         Band energy: -95.273537;  BLOECHL correction: -0.190715
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.33

 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.7103737E-03  (-0.3070264E-04)
 number of electron       2.9999999 magnetization       0.0012386
 augmentation part        1.2586651 magnetization      -0.0004856

 Broyden mixing:
  rms(total) = 0.17982E-01    rms(broyden)= 0.17981E-01
  rms(prec ) = 0.37845E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5135
  2.5135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.91961843
  Ewald energy   TEWEN  =       -67.67771139
  -1/2 Hartree   DENC   =       -32.78157826
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.84587770
  PAW double counting   =        60.33522168      -84.07422380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.27353700
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92250641 eV

  energy without entropy =       -1.92250641  energy(sigma->0) =       -1.92250641


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.19: real time    0.19
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.272374;  3.000000 electrons
         Band energy: -95.477092;  BLOECHL correction: -0.190643
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.33

 eigenvalue-minimisations  :   319
 total energy-change (2. order) : 0.3206054E-03  (-0.1732411E-04)
 number of electron       2.9999999 magnetization       0.0008338
 augmentation part        1.2591570 magnetization      -0.0001319

 Broyden mixing:
  rms(total) = 0.22859E-03    rms(broyden)= 0.22623E-03
  rms(prec ) = 0.58106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6330
  0.7508  2.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.91961843
  Ewald energy   TEWEN  =       -67.67771139
  -1/2 Hartree   DENC   =       -32.54268429
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.81217946
  PAW double counting   =        60.39323817      -84.13356080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.47709162
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92218580 eV

  energy without entropy =       -1.92218580  energy(sigma->0) =       -1.92218580


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.12: real time    0.12
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.272499;  3.000000 electrons
         Band energy: -95.473044;  BLOECHL correction: -0.190639
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.23: real time    0.24

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.5533866E-05  (-0.6608430E-06)
 number of electron       2.9999999 magnetization       0.0008338
 augmentation part        1.2591570 magnetization      -0.0001319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.91961843
  Ewald energy   TEWEN  =       -67.67771139
  -1/2 Hartree   DENC   =       -32.54078338
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.81200415
  PAW double counting   =        60.40156788      -84.14765855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.47304365
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92218027 eV

  energy without entropy =       -1.92218027  energy(sigma->0) =       -1.92218027


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




 average (electrostatic) potential at core
  the test charge radii are     0.8577
  (the norm of the test charge is              1.0000)
       1 -21.3736
 
 
 
 E-fermi :  -0.2725     XC(G=0):  -7.0701     alpha+bet : -6.3348


 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8993      1.00000
      2      -3.8317      1.00000
      3      13.8504      0.00000
      4      13.8505      0.00000
      5      13.8505      0.00000

 k-point   2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8914      1.00000
      2      -2.7870      1.01572
      3      10.1605      0.00000
      4      10.1605      0.00000
      5      12.4861      0.00000

 k-point   3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8776      1.00000
      2       0.4338      0.10788
      3       6.3679      0.00000
      4       6.3679      0.00000
      5       8.6502      0.00000

 k-point   4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8716      1.00000
      2       5.0527      0.00000
      3       5.0527      0.00000
      4       5.0528      0.00000
      5       7.2747      0.00000

 k-point   5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.8951      1.00000
      2      -3.3134      1.00000
      3      10.7113      0.00000
      4      12.1533      0.00000
      5      13.0489      0.00000

 k-point   6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.8838      1.00000
      2      -1.2200      0.93917
      3       6.0431      0.00000
      4       8.2790      0.00000
      5      11.4136      0.00000

 k-point   7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.8743      1.00000
      2       2.5950     -0.03282
      3       3.9485      0.00000
      4       5.7110      0.00000
      5       9.1958      0.00000

 k-point   8 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.8869      1.00000
      2      -1.7770      1.08518
      3       5.7355      0.00000
      4      10.3732      0.00000
      5      11.7230      0.00000

 k-point   9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.8800      1.00000
      2       0.6085     -0.02230
      3       3.0473      0.00000
      4       7.6285      0.00000
      5      10.9892      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -46.8829      1.00000
      2      -0.0635      0.23883
      3       2.7877      0.00000
      4       9.7444      0.00000
      5      11.1854      0.00000

 k-point  11 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.8890      1.00000
      2      -2.2746      1.03796
      3       7.9291      0.00000
      4       8.9997      0.00000
      5      11.2635      0.00000

 k-point  12 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.8786      1.00000
      2       0.8363     -0.00712
      3       3.9423      0.00000
      4       5.9912      0.00000
      5      12.2178      0.00000

 k-point  13 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -46.8828      1.00000
      2      -0.2915      0.50121
      3       3.8745      0.00000
      4       7.5577      0.00000
      5      10.2629      0.00000

 k-point  14 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.8808      1.00000
      2       1.9640     -0.12407
      3       1.9640      0.00000
      4       5.5402      0.00000
      5       9.9643      0.00000

 k-point  15 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.8843      1.00000
      2      -0.7229      0.73422
      3       6.0010      0.00000
      4       6.0010      0.00000
      5       8.6077      0.00000

 k-point  16 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1     -46.8818      1.00000
      2       1.2940     -0.13904
      3       2.9314      0.00000
      4       5.3422      0.00000
      5       8.1252      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8993      1.00000
      2      -3.8298      1.00000
      3      13.8511      0.00000
      4      13.8512      0.00000
      5      13.8513      0.00000

 k-point   2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8913      1.00000
      2      -2.7852      1.01574
      3      10.1618      0.00000
      4      10.1619      0.00000
      5      12.4870      0.00000

 k-point   3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8775      1.00000
      2       0.4356      0.10734
      3       6.3694      0.00000
      4       6.3694      0.00000
      5       8.6521      0.00000

 k-point   4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.8715      1.00000
      2       5.0543      0.00000
      3       5.0543      0.00000
      4       5.0543      0.00000
      5       7.2766      0.00000

 k-point   5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.8951      1.00000
      2      -3.3116      1.00000
      3      10.7127      0.00000
      4      12.1544      0.00000
      5      13.0499      0.00000

 k-point   6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.8837      1.00000
      2      -1.2182      0.93865
      3       6.0447      0.00000
      4       8.2805      0.00000
      5      11.4151      0.00000

 k-point   7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.8743      1.00000
      2       2.5967     -0.03275
      3       3.9502      0.00000
      4       5.7126      0.00000
      5       9.1976      0.00000

 k-point   8 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.8869      1.00000
      2      -1.7752      1.08548
      3       5.7372      0.00000
      4      10.3744      0.00000
      5      11.7242      0.00000

 k-point   9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.8800      1.00000
      2       0.6102     -0.02262
      3       3.0490      0.00000
      4       7.6300      0.00000
      5      10.9907      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -46.8829      1.00000
      2      -0.0618      0.23404
      3       2.7895      0.00000
      4       9.7456      0.00000
      5      11.1867      0.00000

 k-point  11 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.8890      1.00000
      2      -2.2728      1.03808
      3       7.9307      0.00000
      4       9.0012      0.00000
      5      11.2648      0.00000

 k-point  12 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.8786      1.00000
      2       0.8381     -0.00731
      3       3.9440      0.00000
      4       5.9928      0.00000
      5      12.2191      0.00000

 k-point  13 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -46.8828      1.00000
      2      -0.2898      0.49860
      3       3.8762      0.00000
      4       7.5593      0.00000
      5      10.2642      0.00000

 k-point  14 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.8808      1.00000
      2       1.9657     -0.12364
      3       1.9657      0.00000
      4       5.5419      0.00000
      5       9.9656      0.00000

 k-point  15 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.8843      1.00000
      2      -0.7211      0.73332
      3       6.0026      0.00000
      4       6.0026      0.00000
      5       8.6091      0.00000

 k-point  16 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1     -46.8818      1.00000
      2       1.2958     -0.13884
      3       2.9332      0.00000
      4       5.3439      0.00000
      5       8.1267      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-52.894  10.793  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 10.793  -0.910   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.562  -0.000  -0.000   0.082  -0.000  -0.000
 -0.000   0.000  -0.000  -0.562  -0.000  -0.000   0.082  -0.000
 -0.000   0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.082
 -0.000   0.000   0.082  -0.000  -0.000   1.778  -0.000  -0.000
 -0.000   0.000  -0.000   0.082  -0.000  -0.000   1.778  -0.000
 -0.000   0.000  -0.000  -0.000   0.082  -0.000  -0.000   1.778
 pseudopotential strength for first ion, spin component:           2
-52.894  10.793  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 10.793  -0.910   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.562  -0.000  -0.000   0.082  -0.000  -0.000
  0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.082  -0.000
 -0.000   0.000  -0.000  -0.000  -0.562  -0.000  -0.000   0.082
 -0.000   0.000   0.082  -0.000  -0.000   1.778  -0.000  -0.000
  0.000  -0.000  -0.000   0.082  -0.000  -0.000   1.778  -0.000
 -0.000   0.000  -0.000  -0.000   0.082  -0.000  -0.000   1.778
 total augmentation occupancy for first ion, spin component:           1
  2.021   0.143   0.000   0.000   0.000   0.000   0.000   0.000
  0.143   0.979   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.045  -0.000   0.000  -0.003   0.000  -0.000
  0.000   0.000   0.000   0.045   0.000  -0.000  -0.003   0.000
  0.000   0.000   0.000  -0.000   0.045   0.000   0.000  -0.003
  0.000   0.000  -0.003  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.003   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.102   0.100   0.000   2.203
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.12: real time    0.12
    STRESS:  cpu time    0.33: real time    0.34
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.91962     3.91962     3.91962
  Ewald     -22.55924   -22.55924   -22.55924    -0.00000    -0.00000    -0.00000
  Hartree    10.84611    10.84611    10.84611    -0.00000    -0.00000    -0.00000
  E(xc)     -11.76252   -11.76252   -11.76252    -0.00000    -0.00000    -0.00000
  Local      22.66865    22.66858    22.66858    -0.00003    -0.00002    -0.00003
  n-local   -18.25795   -18.02319   -17.96208     0.08724    -0.05703     0.07053
  augment    -5.45607    -5.45601    -5.45601    -0.00004    -0.00000    -0.00004
  Kinetic    22.27425    19.95942    18.77358    -1.41678     0.50260    -0.82537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08878    -0.08878    -0.08878     0.00000     0.00000     0.00000
  in kB      -6.72429    -6.72429    -6.72429     0.00000     0.00000     0.00000
  external pressure =       -6.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       21.15
      direct lattice vectors                 reciprocal lattice vectors
     1.742219389  1.742219389  1.742219389     0.573980525  0.000000000  0.000000000
    -0.000000000  3.484438779 -0.000000000    -0.286990263  0.286990263 -0.000000000
    -0.000000000  0.000000000  3.484438779    -0.286990263 -0.000000000  0.286990263

  length of vectors
     3.017612500  3.484438779  3.484438779     0.573980525  0.405865522  0.405865522


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.965E-15 -.768E-15 0.332E-15   -.146E-15 0.197E-16 -.254E-16   0.121E-24 -.121E-22 0.000E+00   0.201E-14 -.443E-15 0.984E-15
 -----------------------------------------------------------------------------------------------
   -.965E-15 -.768E-15 0.332E-15   -.146E-15 0.197E-16 -.254E-16   0.121E-24 -.121E-22 0.000E+00   0.201E-14 -.443E-15 0.984E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.922180 eV

  energy  without entropy=       -1.922180  energy(sigma->0) =       -1.922180
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2160109E-02-0.216E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.4353840E+00-0.435E+00


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 Steepest descent step on ions:
 trial-energy change:   -0.002160  1 .order   -0.002143   -0.002574   -0.001713
  (g-gl).g = 0.257E-02      g.g   = 0.257E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.442E-65   g(Stress)= 0.257E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.99174  (harmonic =   2.99174) maximal distance =0.00000000
 next E    =    -1.923870   (d E  =  -0.00385)


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


    WAVPRE:  cpu time    0.00: real time    0.00
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :        541.94 KBytes
  max/ min on nodes  :         68.69         67.00

    ORTHCH:  cpu time    0.03: real time    0.04
     LOOP+:  cpu time    1.79: real time    1.84


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.28: real time    0.28
 BZINTS: Fermi energy: -0.190442;  3.000000 electrons
         Band energy: -94.456240;  BLOECHL correction: -0.193890
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.6588797E-02  (-0.3295606E-01)
 number of electron       3.0000001 magnetization       0.0004293
 augmentation part        1.2575139 magnetization      -0.0000640

 Broyden mixing:
  rms(total) = 0.60111E-01    rms(broyden)= 0.60096E-01
  rms(prec ) = 0.12711E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.07526033
  Ewald energy   TEWEN  =       -68.56190135
  -1/2 Hartree   DENC   =       -32.96351176
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.94583412
  PAW double counting   =        60.41105623      -84.16309857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -94.45623985
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92877460 eV

  energy without entropy =       -1.92877460  energy(sigma->0) =       -1.92877460


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.19: real time    0.19
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.194719;  3.000000 electrons
         Band energy: -94.735872;  BLOECHL correction: -0.193814
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.33

 eigenvalue-minimisations  :   316
 total energy-change (2. order) : 0.2793191E-02  (-0.1265462E-03)
 number of electron       3.0000001 magnetization       0.0004217
 augmentation part        1.2582077 magnetization      -0.0000017

 Broyden mixing:
  rms(total) = 0.36212E-01    rms(broyden)= 0.36211E-01
  rms(prec ) = 0.76807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5151
  2.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.07526033
  Ewald energy   TEWEN  =       -68.56190135
  -1/2 Hartree   DENC   =       -32.64795687
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.90196363
  PAW double counting   =        60.50439734      -84.24569877
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -94.73587196
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92598141 eV

  energy without entropy =       -1.92598141  energy(sigma->0) =       -1.92598141


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.20: real time    0.20
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.196892;  3.000000 electrons
         Band energy: -95.143272;  BLOECHL correction: -0.193662
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :   326
 total energy-change (2. order) : 0.1363855E-02  (-0.7041824E-04)
 number of electron       3.0000001 magnetization       0.0001766
 augmentation part        1.2591770 magnetization      -0.0000814

 Broyden mixing:
  rms(total) = 0.43212E-03    rms(broyden)= 0.42692E-03
  rms(prec ) = 0.11093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6608
  0.8053  2.5164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.07526033
  Ewald energy   TEWEN  =       -68.56190135
  -1/2 Hartree   DENC   =       -32.16857346
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.83443478
  PAW double counting   =        60.67553789      -84.41993011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.14327188
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92461755 eV

  energy without entropy =       -1.92461755  energy(sigma->0) =       -1.92461755


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.07: real time    0.07
  RMM-DIIS:  cpu time    0.14: real time    0.14
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy: -0.197129;  3.000000 electrons
         Band energy: -95.135004;  BLOECHL correction: -0.193653
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.26

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.1801290E-04  (-0.2538818E-05)
 number of electron       3.0000001 magnetization       0.0001766
 augmentation part        1.2591770 magnetization      -0.0000814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.07526033
  Ewald energy   TEWEN  =       -68.56190135
  -1/2 Hartree   DENC   =       -32.16503807
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        10.83410701
  PAW double counting   =        60.69279684      -84.44864646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -95.13500409
  atomic energy  EATOM  =       202.78382624
  ---------------------------------------------------
  free energy    TOTEN  =        -1.92459954 eV

  energy without entropy =       -1.92459954  energy(sigma->0) =       -1.92459954


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




 average (electrostatic) potential at core
  the test charge radii are     0.8577
  (the norm of the test charge is              1.0000)
       1 -21.2355
 
 
 
 E-fermi :  -0.1971     XC(G=0):  -7.1669     alpha+bet : -6.5863


 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7601      1.00000
      2      -3.8080      1.00000
      3      14.3273      0.00000
      4      14.3274      0.00000
      5      14.3274      0.00000

 k-point   2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7508      1.00000
      2      -2.7476      1.01579
      3      10.5168      0.00000
      4      10.5168      0.00000
      5      12.9477      0.00000

 k-point   3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7348      1.00000
      2       0.5331      0.10507
      3       6.6174      0.00000
      4       6.6174      0.00000
      5       8.9329      0.00000

 k-point   4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7278      1.00000
      2       5.2662      0.00000
      3       5.2662      0.00000
      4       5.2662      0.00000
      5       7.5213      0.00000

 k-point   5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.7552      1.00000
      2      -3.2824      1.00000
      3      11.0894      0.00000
      4      12.5744      0.00000
      5      13.4932      0.00000

 k-point   6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.7420      1.00000
      2      -1.1551      0.93761
      3       6.2920      0.00000
      4       8.5820      0.00000
      5      11.8267      0.00000

 k-point   7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.7310      1.00000
      2       2.7337     -0.03272
      3       4.1424      0.00000
      4       5.9425      0.00000
      5       9.5155      0.00000

 k-point   8 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.7456      1.00000
      2      -1.7237      1.08538
      3       5.9867      0.00000
      4      10.7426      0.00000
      5      12.1207      0.00000

 k-point   9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.7376      1.00000
      2       0.6930     -0.02212
      3       3.2421      0.00000
      4       7.9135      0.00000
      5      11.3986      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -46.7409      1.00000
      2       0.0029      0.24626
      3       2.9893      0.00000
      4      10.0961      0.00000
      5      11.5660      0.00000

 k-point  11 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.7481      1.00000
      2      -2.2278      1.03783
      3       8.2127      0.00000
      4       9.3506      0.00000
      5      11.6534      0.00000

 k-point  12 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.7360      1.00000
      2       0.9382     -0.00833
      3       4.1173      0.00000
      4       6.2722      0.00000
      5      12.6663      0.00000

 k-point  13 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -46.7409      1.00000
      2      -0.2158      0.50101
      3       4.0712      0.00000
      4       7.8662      0.00000
      5      10.6286      0.00000

 k-point  14 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.7385      1.00000
      2       2.0848     -0.12406
      3       2.0848      0.00000
      4       5.8334      0.00000
      5      10.3314      0.00000

 k-point  15 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.7426      1.00000
      2      -0.6509      0.73280
      3       6.2305      0.00000
      4       6.2305      0.00000
      5       9.0008      0.00000

 k-point  16 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1     -46.7397      1.00000
      2       1.3967     -0.13951
      3       3.0951      0.00000
      4       5.5537      0.00000
      5       8.5199      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7603      1.00000
      2      -3.8075      1.00000
      3      14.3275      0.00000
      4      14.3277      0.00000
      5      14.3278      0.00000

 k-point   2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7511      1.00000
      2      -2.7471      1.01580
      3      10.5172      0.00000
      4      10.5173      0.00000
      5      12.9479      0.00000

 k-point   3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7350      1.00000
      2       0.5336      0.10492
      3       6.6178      0.00000
      4       6.6179      0.00000
      5       8.9335      0.00000

 k-point   4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.7281      1.00000
      2       5.2666      0.00000
      3       5.2666      0.00000
      4       5.2667      0.00000
      5       7.5218      0.00000

 k-point   5 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.7554      1.00000
      2      -3.2818      1.00000
      3      11.0898      0.00000
      4      12.5748      0.00000
      5      13.4936      0.00000

 k-point   6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.7422      1.00000
      2      -1.1546      0.93746
      3       6.2925      0.00000
      4       8.5825      0.00000
      5      11.8272      0.00000

 k-point   7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -46.7313      1.00000
      2       2.7342     -0.03270
      3       4.1428      0.00000
      4       5.9429      0.00000
      5       9.5160      0.00000

 k-point   8 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.7459      1.00000
      2      -1.7232      1.08547
      3       5.9872      0.00000
      4      10.7430      0.00000
      5      12.1211      0.00000

 k-point   9 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -46.7378      1.00000
      2       0.6935     -0.02221
      3       3.2426      0.00000
      4       7.9140      0.00000
      5      11.3991      0.00000

 k-point  10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -46.7412      1.00000
      2       0.0034      0.24486
      3       2.9898      0.00000
      4      10.0965      0.00000
      5      11.5664      0.00000

 k-point  11 :       0.0000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.7483      1.00000
      2      -2.2273      1.03787
      3       8.2132      0.00000
      4       9.3511      0.00000
      5      11.6539      0.00000

 k-point  12 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1     -46.7362      1.00000
      2       0.9387     -0.00838
      3       4.1178      0.00000
      4       6.2727      0.00000
      5      12.6668      0.00000

 k-point  13 :       0.0000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -46.7411      1.00000
      2      -0.2153      0.50027
      3       4.0717      0.00000
      4       7.8667      0.00000
      5      10.6290      0.00000

 k-point  14 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.7387      1.00000
      2       2.0853     -0.12393
      3       2.0853      0.00000
      4       5.8340      0.00000
      5      10.3318      0.00000

 k-point  15 :       0.1667    0.3333    0.3333
  band No.  band energies     occupation 
      1     -46.7428      1.00000
      2      -0.6504      0.73254
      3       6.2310      0.00000
      4       6.2310      0.00000
      5       9.0013      0.00000

 k-point  16 :       0.1667    0.5000    0.3333
  band No.  band energies     occupation 
      1     -46.7399      1.00000
      2       1.3972     -0.13945
      3       3.0956      0.00000
      4       5.5542      0.00000
      5       8.5204      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-52.802  10.759  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 10.759  -0.902   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.565  -0.000  -0.000   0.089  -0.000  -0.000
  0.000  -0.000  -0.000  -0.565  -0.000  -0.000   0.089  -0.000
 -0.000   0.000  -0.000  -0.000  -0.565  -0.000  -0.000   0.089
 -0.000   0.000   0.089  -0.000  -0.000   1.782  -0.000  -0.000
  0.000  -0.000  -0.000   0.089  -0.000  -0.000   1.782  -0.000
 -0.000   0.000  -0.000  -0.000   0.089  -0.000  -0.000   1.782
 pseudopotential strength for first ion, spin component:           2
-52.802  10.759  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 10.759  -0.902   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.565  -0.000  -0.000   0.089  -0.000  -0.000
  0.000  -0.000  -0.000  -0.565  -0.000  -0.000   0.089  -0.000
 -0.000   0.000  -0.000  -0.000  -0.565  -0.000  -0.000   0.089
 -0.000   0.000   0.089  -0.000  -0.000   1.782  -0.000  -0.000
  0.000  -0.000  -0.000   0.089  -0.000  -0.000   1.782  -0.000
 -0.000   0.000  -0.000  -0.000   0.089  -0.000  -0.000   1.782
 total augmentation occupancy for first ion, spin component:           1
  2.022   0.148   0.000   0.000   0.000   0.000   0.000   0.000
  0.148   1.008   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.048   0.000  -0.000  -0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.048  -0.000   0.000  -0.003   0.000
  0.000   0.000  -0.000  -0.000   0.048   0.000   0.000  -0.003
  0.000   0.000  -0.003   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.106   0.106   0.000   2.211
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time    0.02: real time    0.02
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.11: real time    0.11
    STRESS:  cpu time    0.34: real time    0.34
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     4.07526     4.07526     4.07526
  Ewald     -22.85397   -22.85397   -22.85397    -0.00000     0.00000    -0.00000
  Hartree    10.72019    10.72019    10.72019     0.00000     0.00000     0.00000
  E(xc)     -11.78607   -11.78608   -11.78608    -0.00001    -0.00000    -0.00001
  Local      22.93137    22.93131    22.93131    -0.00002    -0.00002    -0.00002
  n-local   -18.23024   -17.98207   -17.91790     0.09161    -0.06017     0.07425
  augment    -5.46609    -5.46603    -5.46603    -0.00002    -0.00000    -0.00002
  Kinetic    22.38944    20.03144    18.80342    -1.46222     0.51123    -0.84556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01461    -0.01461    -0.01461     0.00000    -0.00000     0.00000
  in kB      -1.15048    -1.15048    -1.15048     0.00000    -0.00000     0.00000
  external pressure =       -1.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       20.34
      direct lattice vectors                 reciprocal lattice vectors
     1.719751330  1.719751330  1.719751330     0.581479417  0.000000000  0.000000000
    -0.000000000  3.439502660 -0.000000000    -0.290739708  0.290739708 -0.000000000
    -0.000000000  0.000000000  3.439502660    -0.290739708 -0.000000000  0.290739708

  length of vectors
     2.978696680  3.439502660  3.439502660     0.581479417  0.411168039  0.411168039


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.935E-15 -.521E-15 -.121E-15   0.637E-16 -.624E-16 -.904E-17   0.229E-25 0.494E-23 0.662E-23   0.273E-14 0.344E-17 0.173E-14
 -----------------------------------------------------------------------------------------------
   -.935E-15 -.521E-15 -.121E-15   0.637E-16 -.624E-16 -.904E-17   0.229E-25 0.494E-23 0.662E-23   0.273E-14 0.344E-17 0.173E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000     -0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.924600 eV

  energy  without entropy=       -1.924600  energy(sigma->0) =       -1.924600
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2419271E-02-0.242E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.8841900E+00-0.884E+00


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


    POTLOK:  cpu time    0.04: real time    0.04


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.78: real time    2.01
    4ORBIT:  cpu time    0.00: real time    0.00
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.106   0.106   0.000   2.211
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
 
 BZINTS: Fermi energy: -0.197129;  3.000000 electrons
         Band energy: -95.135004;  BLOECHL correction: -0.193653

 total amount of memory used by VASP on root node    32757. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        224. kBytes
   fftplans  :        722. kBytes
   grid      :       1583. kBytes
   one-center:          6. kBytes
   wavefun   :        222. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.592
                            User time (sec):        8.669
                          System time (sec):        1.924
                         Elapsed time (sec):       12.567
  
                   Maximum memory used (kb):       32448.
                   Average memory used (kb):           0.
  
                          Minor page faults:        57339
                          Major page faults:           99
                 Voluntary context switches:          688
