 vasp.5.2.12 11Nov11 complex                                                    
  
 executed on             LinuxIFC date 2014.07.14  16:46:01
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Si 05Jan2001                   
 POTCAR:   PAW_PBE Si 05Jan2001                   
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.944    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   QCUT   =   -4.246; QGAM   =    8.493    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges 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         = 19.84
 optimisation between [QCUT,QGAM] = [  4.96, 10.12] = [  6.89, 28.68] Ry 
 Optimized for a Real-space Cutoff    3.40 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10     4.961     8.708    0.44E-04    0.61E-05    0.22E-06
   0     10     4.961   104.062    0.16E-03    0.26E-03    0.18E-05
   1     10     4.961     5.901    0.14E-04    0.14E-03    0.73E-06
   1     10     4.961    39.185    0.14E-03    0.10E-02    0.25E-05
 PAW_PBE Si 05Jan2001                   :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.1213 (will be added to EATOM!!)
 
 
 POSCAR: Si2                                     
  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  0.375  0.375  0.375-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.625  0.625  0.625-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4687280000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7343640000,   2.7343640000)
 A2 = (   2.7343640000,   0.0000000000,   2.7343640000)
 A3 = (   2.7343640000,   2.7343640000,   0.0000000000)
 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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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

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

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 12 operations were pure point group operations)
 and found also     1 'primitive' translations


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

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found 48 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 12 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry D_3d.
 The point group associated with its full space group is O_h .
 
 
 KPOINTS: No comment                              

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000     96.000000
  0.375000  0.125000  0.125000    288.000000
 -0.375000  0.125000  0.125000    288.000000
 -0.125000  0.125000  0.125000    288.000000
  0.375000  0.375000  0.125000    288.000000
 -0.375000  0.375000  0.125000    576.000000
 -0.125000  0.375000  0.125000    576.000000
 -0.375000 -0.375000  0.125000    288.000000
  0.375000  0.375000  0.375000     96.000000
 -0.375000  0.375000  0.375000    288.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.022857  0.022857  0.022857     96.000000
 -0.022857  0.068572  0.068572    288.000000
  0.114286 -0.068572 -0.068572    288.000000
  0.068572 -0.022857 -0.022857    288.000000
  0.022857  0.022857  0.114286    288.000000
  0.160001 -0.114286 -0.022857    576.000000
  0.114286 -0.068572  0.022857    576.000000
  0.022857  0.022857 -0.160001    288.000000
  0.068572  0.068572  0.068572     96.000000
  0.205715 -0.068572 -0.068572    288.000000
 
 TETIRR: Found    102 inequivalent tetrahedra from     3072


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=      9
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   2744
   max r-space proj   IRMAX =  11057   max aug-charges    IRDMAX=   2443
   dimension x,y,z NGX =    14 NGY =   14 NGZ =   14
   dimension x,y,z NGXF=    28 NGYF=   28 NGZF=   28
   support grid    NGXF=    28 NGYF=   28 NGZF=   28
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of   6.02,  6.02,  6.02 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  12.04, 12.04, 12.04 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    13 NGY =   13 NGZ =   13
 SYSTEM =  unknown system                          
 POSCAR =  Si2                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      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  =  100.0 eV   7.35 Ry    2.71 a.u.   3.15  3.15  3.15*2*pi/ulx,y,z
   ENINI  =  100.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.2E-05   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 = 0.2E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    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=  -0.342E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.44       137.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950397  1.795990 12.289529  0.903255
  Thomas-Fermi vector in A             =   2.078770
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    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



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


 Static calculation
 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            5
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      100.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 
 k-points in units of 2pi/SCALE and weight: No comment                              
   0.02285723  0.02285723  0.02285723       0.031
  -0.02285723  0.06857170  0.06857170       0.094
   0.11428617 -0.06857170 -0.06857170       0.094
   0.06857170 -0.02285723 -0.02285723       0.094
   0.02285723  0.02285723  0.11428617       0.094
   0.16000064 -0.11428617 -0.02285723       0.188
   0.11428617 -0.06857170  0.02285723       0.188
   0.02285723  0.02285723 -0.16000064       0.094
   0.06857170  0.06857170  0.06857170       0.031
   0.20571511 -0.06857170 -0.06857170       0.094
 
 k-points in reciprocal lattice and weights: No comment                              
   0.12500000  0.12500000  0.12500000       0.031
   0.37500000  0.12500000  0.12500000       0.094
  -0.37500000  0.12500000  0.12500000       0.094
  -0.12500000  0.12500000  0.12500000       0.094
   0.37500000  0.37500000  0.12500000       0.094
  -0.37500000  0.37500000  0.12500000       0.188
  -0.12500000  0.37500000  0.12500000       0.188
  -0.37500000 -0.37500000  0.12500000       0.094
   0.37500000  0.37500000  0.37500000       0.031
  -0.37500000  0.37500000  0.37500000       0.094
 
 position of ions in fractional coordinates (direct lattice) 
   0.37500000  0.37500000  0.37500000
   0.62500000  0.62500000  0.62500000
 
 position of ions in cartesian coordinates  (Angst):
   2.05077300  2.05077300  2.05077300
   3.41795500  3.41795500  3.41795500
 


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


 k-point  1 :  0.12500.12500.1250  plane waves:      95
 k-point  2 :  0.37500.12500.1250  plane waves:      93
 k-point  3 :  -.37500.12500.1250  plane waves:      92
 k-point  4 :  -.12500.12500.1250  plane waves:      89
 k-point  5 :  0.37500.37500.1250  plane waves:      90
 k-point  6 :  -.37500.37500.1250  plane waves:      95
 k-point  7 :  -.12500.37500.1250  plane waves:      92
 k-point  8 :  -.3750-.37500.1250  plane waves:      96
 k-point  9 :  0.37500.37500.3750  plane waves:      92
 k-point 10 :  -.37500.37500.3750  plane waves:      93

 maximum and minimum number of plane-waves per node :        96       89

 maximum number of plane-waves:        96
 maximum index in each direction: 
   IXMAX=    3   IYMAX=    3   IZMAX=    3
   IXMIN=   -3   IYMIN=   -3   IZMIN=   -3

 NGX is ok and might be reduce to  14
 NGY is ok and might be reduce to  14
 NGZ is ok and might be reduce to  14

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


 total amount of memory used by VASP on root node    34908. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       1880. kBytes
   fftplans  :        800. kBytes
   grid      :       1894. kBytes
   one-center:         12. kBytes
   wavefun   :        322. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  7   NGY =  7   NGZ =  7
  (NGX  = 28   NGY  = 28   NGZ  = 28)
  gives a total of    343 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       1.2000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator        10684
 Maximum index for augmentation-charges         2214 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells 3x 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    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.34: real time    0.34
 BZINTS: Fermi energy:  6.686921;  8.000000 electrons
         Band energy:   5.645037;  BLOECHL correction: -0.031191
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.40: real time    0.40

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6853309E+01  (-0.1237089E+03)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -11.32338909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60560879
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.64503734
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =        -6.85330892 eV

  energy without entropy =       -6.85330892  energy(sigma->0) =       -6.85330892


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




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


     EDDAV:  cpu time    0.37: real time    0.37
 BZINTS: Fermi energy:  5.361625;  8.000000 electrons
         Band energy:   1.927322;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.37: real time    0.37

 eigenvalue-minimisations  :   531
 total energy-change (2. order) :-0.3717715E+01  (-0.3683856E+01)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -11.32338909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60560879
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         1.92732244
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57102383 eV

  energy without entropy =      -10.57102383  energy(sigma->0) =      -10.57102383


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




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


     EDDAV:  cpu time    0.32: real time    0.32
 BZINTS: Fermi energy:  5.363161;  8.000000 electrons
         Band energy:   1.892700;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3462230E-01  (-0.3460657E-01)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -11.32338909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60560879
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         1.89270014
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.60564613 eV

  energy without entropy =      -10.60564613  energy(sigma->0) =      -10.60564613


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




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


     EDDAV:  cpu time    0.35: real time    0.35
 BZINTS: Fermi energy:  5.350942;  8.000000 electrons
         Band energy:   1.892667;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :   501
 total energy-change (2. order) :-0.3322447E-04  (-0.3322405E-04)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -11.32338909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60560879
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         1.89266691
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.60567935 eV

  energy without entropy =      -10.60567935  energy(sigma->0) =      -10.60567935


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




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


     EDDAV:  cpu time    0.32: real time    0.32
 BZINTS: Fermi energy:  5.341089;  8.000000 electrons
         Band energy:   1.892667;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :   437
 total energy-change (2. order) :-0.2978277E-07  (-0.2984819E-07)
 number of electron       7.9999959 magnetization      -0.3329126
 augmentation part       -0.4686599 magnetization      -0.3303840

 Broyden mixing:
  rms(total) = 0.36215E+00    rms(broyden)= 0.36150E+00
  rms(prec ) = 0.85209E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -11.32338909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60560879
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         1.89266688
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.60567938 eV

  energy without entropy =      -10.60567938  energy(sigma->0) =      -10.60567938


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.02
  RMM-DIIS:  cpu time    0.24: real time    0.24
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.242460;  8.000000 electrons
         Band energy:   3.109744;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.00: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.30: real time    0.30

 eigenvalue-minimisations  :   365
 total energy-change (2. order) :-0.7631145E-01  (-0.4168912E-02)
 number of electron       7.9999959 magnetization       0.4171202
 augmentation part       -0.4631617 magnetization       0.4172047

 Broyden mixing:
  rms(total) = 0.18459E+00    rms(broyden)= 0.18453E+00
  rms(prec ) = 0.49741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8512
  0.8512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -12.68702977
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.44408422
  PAW double counting   =        70.11022093      -35.01026446
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         3.10974362
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.68199083 eV

  energy without entropy =      -10.68199083  energy(sigma->0) =      -10.68199083


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.02
  RMM-DIIS:  cpu time    0.24: real time    0.24
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.475081;  8.000000 electrons
         Band energy:   4.556697;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.00: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.30: real time    0.31

 eigenvalue-minimisations  :   370
 total energy-change (2. order) : 0.5533319E-01  (-0.4613101E-02)
 number of electron       7.9999960 magnetization       0.0112939
 augmentation part       -0.4589483 magnetization       0.0114204

 Broyden mixing:
  rms(total) = 0.10039E+00    rms(broyden)= 0.10038E+00
  rms(prec ) = 0.16910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5183
  0.7654  2.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.29005913
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.15478427
  PAW double counting   =        74.17533209      -39.15326633
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.55669692
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62665764 eV

  energy without entropy =      -10.62665764  energy(sigma->0) =      -10.62665764


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.02
  RMM-DIIS:  cpu time    0.25: real time    0.25
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.458408;  8.000000 electrons
         Band energy:   5.143496;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :   377
 total energy-change (2. order) :-0.1892292E-01  (-0.1129946E-02)
 number of electron       7.9999960 magnetization      -0.0067242
 augmentation part       -0.4574684 magnetization      -0.0066697

 Broyden mixing:
  rms(total) = 0.16346E-01    rms(broyden)= 0.16336E-01
  rms(prec ) = 0.27305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3070
  2.4772  0.7881  0.6557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.97820960
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.04186183
  PAW double counting   =        75.61570336      -40.62413162
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.14349605
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64558057 eV

  energy without entropy =      -10.64558057  energy(sigma->0) =      -10.64558057


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.02
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.453287;  8.000000 electrons
         Band energy:   5.132281;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :   402
 total energy-change (2. order) : 0.4373575E-03  (-0.4086282E-04)
 number of electron       7.9999960 magnetization       0.0000179
 augmentation part       -0.4576154 magnetization       0.0000779

 Broyden mixing:
  rms(total) = 0.76336E-02    rms(broyden)= 0.76328E-02
  rms(prec ) = 0.16559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  2.4504  1.9322  0.7817  0.6477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.97491046
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03910957
  PAW double counting   =        75.43016598      -40.43299314
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.13228091
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64514321 eV

  energy without entropy =      -10.64514321  energy(sigma->0) =      -10.64514321


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.02
  RMM-DIIS:  cpu time    0.26: real time    0.26
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.470306;  8.000000 electrons
         Band energy:   5.106146;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :   377
 total energy-change (2. order) :-0.1322029E-03  (-0.4287092E-04)
 number of electron       7.9999960 magnetization       0.0005564
 augmentation part       -0.4579344 magnetization       0.0004540

 Broyden mixing:
  rms(total) = 0.18106E-02    rms(broyden)= 0.18102E-02
  rms(prec ) = 0.39600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3917
  2.5176  2.2618  0.7956  0.7419  0.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.96541620
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03414175
  PAW double counting   =        75.07693196      -40.06821832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.10614583
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64527541 eV

  energy without entropy =      -10.64527541  energy(sigma->0) =      -10.64527541


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.469286;  8.000000 electrons
         Band energy:   5.121452;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :   398
 total energy-change (2. order) :-0.3618607E-05  (-0.6671406E-05)
 number of electron       7.9999960 magnetization       0.0001556
 augmentation part       -0.4579059 magnetization       0.0001924

 Broyden mixing:
  rms(total) = 0.10475E-02    rms(broyden)= 0.10473E-02
  rms(prec ) = 0.20692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3873
  2.7137  2.3821  1.0962  0.6307  0.7353  0.7658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.98213005
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03171763
  PAW double counting   =        75.11358677      -40.10589356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.12145236
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64527903 eV

  energy without entropy =      -10.64527903  energy(sigma->0) =      -10.64527903


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.24: real time    0.24
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.468951;  8.000000 electrons
         Band energy:   5.128604;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.00: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.30: real time    0.30

 eigenvalue-minimisations  :   351
 total energy-change (2. order) : 0.3197967E-05  (-0.6182644E-06)
 number of electron       7.9999960 magnetization      -0.0002256
 augmentation part       -0.4578752 magnetization      -0.0002039

 Broyden mixing:
  rms(total) = 0.58973E-03    rms(broyden)= 0.58969E-03
  rms(prec ) = 0.11056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3451
  2.7994  2.4305  1.2441  0.8406  0.7813  0.6294  0.6902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.98950997
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03096755
  PAW double counting   =        75.12604763      -40.11887349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.12860448
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64527583 eV

  energy without entropy =      -10.64527583  energy(sigma->0) =      -10.64527583


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.20: real time    0.20
    ORTHCH:  cpu time    0.00: real time    0.00
 BZINTS: Fermi energy:  5.467663;  8.000000 electrons
         Band energy:   5.128407;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :   274
 total energy-change (2. order) :-0.1911106E-05  (-0.2357950E-06)
 number of electron       7.9999960 magnetization      -0.0002256
 augmentation part       -0.4578752 magnetization      -0.0002039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29317524
  Ewald energy   TEWEN  =      -226.94490206
  -1/2 Hartree   DENC   =       -14.98908548
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03126256
  PAW double counting   =        75.11949708      -40.11225680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.12840694
  atomic energy  EATOM  =       205.89114989
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64527774 eV

  energy without entropy =      -10.64527774  energy(sigma->0) =      -10.64527774


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6240       2 -83.6240
 
 
 
 E-fermi :   5.4677     XC(G=0):  -9.3366     alpha+bet :-11.7317


 spin component 1

 k-point   1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0189      1.00000
      2       4.1169      1.00000
      3       5.4316      1.00000
      4       5.4316      1.00000
      5       8.1996      0.00000
      6       8.7435      0.00000
      7       8.7435      0.00000
      8      10.2174      0.00000
      9      13.4405      0.00000

 k-point   2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.9871      1.00000
      2       1.0646      1.00000
      3       3.4026      1.00000
      4       4.9291      1.00000
      5       8.4057      0.00000
      6       9.4800      0.00000
      7       9.7177      0.00000
      8      12.0221      0.00000
      9      12.6275      0.00000

 k-point   3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.8419      1.00000
      2      -1.0402      1.00000
      3       3.4259      1.00000
      4       4.1376      1.00000
      5       7.9229      0.00000
      6       9.3395      0.00000
      7      10.0175      0.00000
      8      13.2111      0.00000
      9      14.8719      0.00000

 k-point   4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.4870      1.00000
      2       2.4773      1.00000
      3       4.3972      1.00000
      4       4.4732      1.00000
      5       7.9308      0.00000
      6       9.3974      0.00000
      7      10.3558      0.00000
      8      10.6652      0.00000
      9      13.2787      0.00000

 k-point   5 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.4515      1.00000
      2       0.7362      1.00000
      3       3.0417      1.00000
      4       3.5014      1.00000
      5       7.1526      0.00000
      6       8.7341      0.00000
      7      11.8134      0.00000
      8      12.2070      0.00000
      9      15.8359      0.00000

 k-point   6 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.8049      1.00000
      2      -1.2605      1.00000
      3       1.6708      1.00000
      4       2.7589      1.00000
      5       8.1799      0.00000
      6      10.1670      0.00000
      7      11.0649      0.00000
      8      13.2400      0.00000
      9      14.3955      0.00000

 k-point   7 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.0350      1.00000
      2      -0.1601      1.00000
      3       2.3933      1.00000
      4       3.7847      1.00000
      5       8.6688      0.00000
      6       9.3766      0.00000
      7      10.8516      0.00000
      8      11.8600      0.00000
      9      15.0217      0.00000

 k-point   8 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.9756      1.00000
      2      -1.1551      1.00000
      3       2.2747      1.00000
      4       3.0236      1.00000
      5       6.7056      0.00000
      6       7.7699      0.00000
      7      14.1673      0.00000
      8      14.1834      0.00000
      9      16.6875      0.00000

 k-point   9 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5502      1.00000
      2      -0.2393      1.00000
      3       4.6160      1.00000
      4       4.6160      1.00000
      5       7.3224      0.00000
      6       9.2993      0.00000
      7       9.2993      0.00000
      8      13.5354      0.00000
      9      14.8011      0.00000

 k-point  10 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.3439      1.00000
      2      -0.9566      1.00000
      3       1.7324      1.00000
      4       3.8187      1.00000
      5       7.6209      0.00000
      6      11.2990      0.00000
      7      11.3592      0.00000
      8      12.8022      0.00000
      9      13.7441      0.00000

 spin component 2

 k-point   1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -6.0192      1.00000
      2       4.1164      1.00000
      3       5.4311      1.00000
      4       5.4311      1.00000
      5       8.1993      0.00000
      6       8.7431      0.00000
      7       8.7431      0.00000
      8      10.2169      0.00000
      9      13.4404      0.00000

 k-point   2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.9875      1.00000
      2       1.0641      1.00000
      3       3.4023      1.00000
      4       4.9286      1.00000
      5       8.4054      0.00000
      6       9.4798      0.00000
      7       9.7176      0.00000
      8      12.0220      0.00000
      9      12.6275      0.00000

 k-point   3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.8423      1.00000
      2      -1.0405      1.00000
      3       3.4255      1.00000
      4       4.1371      1.00000
      5       7.9227      0.00000
      6       9.3393      0.00000
      7      10.0173      0.00000
      8      13.2111      0.00000
      9      14.8722      0.00000

 k-point   4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1      -5.4874      1.00000
      2       2.4769      1.00000
      3       4.3968      1.00000
      4       4.4728      1.00000
      5       7.9307      0.00000
      6       9.3970      0.00000
      7      10.3554      0.00000
      8      10.6652      0.00000
      9      13.2784      0.00000

 k-point   5 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.4519      1.00000
      2       0.7357      1.00000
      3       3.0414      1.00000
      4       3.5010      1.00000
      5       7.1526      0.00000
      6       8.7342      0.00000
      7      11.8131      0.00000
      8      12.2067      0.00000
      9      15.8354      0.00000

 k-point   6 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.8053      1.00000
      2      -1.2609      1.00000
      3       1.6706      1.00000
      4       2.7585      1.00000
      5       8.1798      0.00000
      6      10.1670      0.00000
      7      11.0647      0.00000
      8      13.2398      0.00000
      9      14.3953      0.00000

 k-point   7 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -4.0354      1.00000
      2      -0.1605      1.00000
      3       2.3930      1.00000
      4       3.7844      1.00000
      5       8.6686      0.00000
      6       9.3765      0.00000
      7      10.8515      0.00000
      8      11.8597      0.00000
      9      15.0215      0.00000

 k-point   8 :      -0.3750   -0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.9760      1.00000
      2      -1.1556      1.00000
      3       2.2744      1.00000
      4       3.0232      1.00000
      5       6.7057      0.00000
      6       7.7699      0.00000
      7      14.1669      0.00000
      8      14.1830      0.00000
      9      16.6839      0.00000

 k-point   9 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -4.5506      1.00000
      2      -0.2397      1.00000
      3       4.6155      1.00000
      4       4.6155      1.00000
      5       7.3221      0.00000
      6       9.2991      0.00000
      7       9.2991      0.00000
      8      13.5359      0.00000
      9      14.8009      0.00000

 k-point  10 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -3.3443      1.00000
      2      -0.9570      1.00000
      3       1.7322      1.00000
      4       3.8183      1.00000
      5       7.6209      0.00000
      6      11.2989      0.00000
      7      11.3589      0.00000
      8      12.8020      0.00000
      9      13.7439      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
 18.449  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001   0.006   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   4.180  -0.000  -0.000  -0.004   0.000   0.000
 -0.000   0.000  -0.000   4.180  -0.000   0.000  -0.004   0.000
 -0.000   0.000  -0.000  -0.000   4.180   0.000   0.000  -0.004
  0.000  -0.000  -0.004   0.000   0.000   0.005  -0.000  -0.000
  0.000  -0.000   0.000  -0.004   0.000  -0.000   0.005  -0.000
  0.000  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.005
 pseudopotential strength for first ion, spin component:           2
 18.448  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.001   0.006   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   4.180  -0.000  -0.000  -0.004   0.000   0.000
 -0.000   0.000  -0.000   4.180  -0.000   0.000  -0.004   0.000
 -0.000   0.000  -0.000  -0.000   4.180   0.000   0.000  -0.004
  0.000  -0.000  -0.004   0.000   0.000   0.005  -0.000  -0.000
  0.000  -0.000   0.000  -0.004   0.000  -0.000   0.005  -0.000
  0.000  -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.537  -0.060  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.060   0.647   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.946  -0.000   0.000  -1.223   0.000   0.000
 -0.000   0.000  -0.000   0.946   0.000   0.000  -1.223   0.000
 -0.000   0.000   0.000   0.000   0.946  -0.000  -0.000  -1.223
  0.000  -0.000  -1.223   0.000  -0.000   1.650   0.000  -0.000
 -0.000   0.000   0.000  -1.223   0.000   0.000   1.650   0.000
 -0.000  -0.000   0.000  -0.000  -1.223  -0.000  -0.000   1.650
 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        0.732   0.982   0.000   1.714
  2        0.732   0.982   0.000   1.714
------------------------------------------------
tot        1.465   1.964   0.000   3.429
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.18: real time    0.18
    STRESS:  cpu time    0.53: real time    0.53
    FORCOR:  cpu time    0.03: real time    0.03
    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     3.29318     3.29318     3.29318
  Ewald     -75.64833   -75.64833   -75.64833     0.00000    -0.00000     0.00000
  Hartree     4.99630     4.99630     4.99630     0.00000     0.00000     0.00000
  E(xc)     -25.14031   -25.14031   -25.14031    -0.00001    -0.00001    -0.00001
  Local     -28.94933   -28.94933   -28.94933     0.00011     0.00011     0.00011
  n-local    76.24270    79.27302    76.03149     0.49803    -1.39238     0.04767
  augment   -11.65806   -11.65806   -11.65806    -0.00009    -0.00009    -0.00009
  Kinetic    56.24913    55.29390    55.06373     0.05782    -1.39843     0.04435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.38858    -0.38858    -0.38858    -0.00000    -0.00000     0.00000
  in kB     -15.22612   -15.22612   -15.22612    -0.00000    -0.00000     0.00000
  external pressure =      -15.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      100.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734364000  2.734364000    -0.182857878  0.182857878  0.182857878
     2.734364000  0.000000000  2.734364000     0.182857878 -0.182857878  0.182857878
     2.734364000  2.734364000  0.000000000     0.182857878  0.182857878 -0.182857878

  length of vectors
     3.866974653  3.866974653  3.866974653     0.316719136  0.316719136  0.316719136


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E-05 -.143E-05 -.148E-05   0.472E-14 0.278E-14 0.699E-14   -.173E-17 -.850E-16 -.364E-16   -.252E-07 -.252E-07 -.252E-07
   0.143E-05 0.143E-05 0.148E-05   -.464E-14 -.287E-14 -.701E-14   -.347E-17 0.971E-16 0.572E-16   0.252E-07 0.252E-07 0.252E-07
 -----------------------------------------------------------------------------------------------
   -.648E-13 0.410E-14 0.371E-13   0.788E-16 -.828E-16 -.136E-16   -.520E-17 0.121E-16 0.208E-16   -.948E-15 -.631E-15 -.134E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.05077      2.05077      2.05077        -0.000000      0.000000     -0.000000
      3.41795      3.41795      3.41795         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  =       -10.645278 eV

  energy  without entropy=      -10.645278  energy(sigma->0) =      -10.645278
 


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


    POTLOK:  cpu time    0.04: real time    0.04


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


     LOOP+:  cpu time    5.06: real time    5.07
    4ORBIT:  cpu time    0.00: real time    0.00
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.732   0.982   0.000   1.714
  2        0.732   0.982   0.000   1.714
------------------------------------------------
tot        1.465   1.964   0.000   3.429
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.000  -0.000
 
 BZINTS: Fermi energy:  5.467663;  8.000000 electrons
         Band energy:   5.128407;  BLOECHL correction:  0.000000

 total amount of memory used by VASP on root node    34908. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       1880. kBytes
   fftplans  :        800. kBytes
   grid      :       1894. kBytes
   one-center:         12. kBytes
   wavefun   :        322. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.690
                            User time (sec):        5.617
                          System time (sec):        0.073
                         Elapsed time (sec):        5.694
  
                   Maximum memory used (kb):       24580.
                   Average memory used (kb):           0.
  
                          Minor page faults:         6354
                          Major page faults:            0
                 Voluntary context switches:           35
