 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.21  12:45:50
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Al 05Jan2001                   
 POTCAR:   PAW_GGA Al 05Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = 91                                                                  
   EATOM  =    53.6910 eV,    3.9462 Ry                                         
                                                                                
   TITEL  = PAW_GGA Al 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.437; ENMIN  =  180.327 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.017                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    core radius for depl-charge                             
   QCUT   =   -4.204; QGAM   =    8.408    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  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
 
 PAW_GGA Al 05Jan2001                   :
 energy of atom  1       EATOM=  -53.6910
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Al4                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.47   3 2.47   4 2.47   3 2.47   4 2.47   2 2.47   3 2.47   3 2.47
                             2 2.47   4 2.47   4 2.47   2 2.47
   2  0.500  0.500  0.000-   1 2.47   3 2.47   4 2.47   3 2.47   4 2.47   1 2.47   4 2.47   4 2.47
                             1 2.47   3 2.47   3 2.47   1 2.47
   3  0.000  0.500  0.500-   1 2.47   2 2.47   4 2.47   1 2.47   2 2.47   1 2.47   4 2.47   1 2.47
                             2 2.47   4 2.47   2 2.47   4 2.47
   4  0.500  0.000  0.500-   1 2.47   2 2.47   3 2.47   1 2.47   2 2.47   2 2.47   3 2.47   2 2.47
                             1 2.47   3 2.47   1 2.47   3 2.47
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   1.7500000000,   1.7500000000,   0.0000000000)
 A2 = (   1.7500000000,   0.0000000000,  -1.7500000000)
 A3 = (   0.0000000000,   1.7500000000,  -1.7500000000)
 
   4 primitive cells build up your supercell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 simple 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     4 'primitive' translations


The dynamic configuration has the point symmetry O_h .
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12747
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4
 NGX,Y,Z   is equivalent  to a cutoff of  11.40, 11.40, 11.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.80, 22.80, 22.80 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    22 NGY =   22 NGZ =   22
 SYSTEM =  unknown system                          
 POSCAR =  Al4                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  360.7 eV  26.51 Ry    5.15 a.u.   5.42  5.42  5.42*2*pi/ulx,y,z
   ENINI  =  360.7     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    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=  -0.280E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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.               =      10.72        72.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070863  2.023637 15.602445  1.146747
  Thomas-Fermi vector in A             =   2.206586
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    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   =     7    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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.07142857  0.07142857  0.07142857       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.75000000  1.75000000  0.00000000
   0.00000000  1.75000000  1.75000000
   1.75000000  0.00000000  1.75000000
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:     675

 maximum and minimum number of plane-waves per node :     675    675

 maximum number of plane-waves:     675
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -5

 NGX is ok and might be reduce to  22
 NGY is ok and might be reduce to  22
 NGZ is ok and might be reduce to  22

 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  40145. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       86. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       12. kBytes
   wavefun   :      113. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   12.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        12149 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.506
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.03: real time    0.01
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.66: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.54: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    0.69

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1257238E+02  (-0.3451047E+03)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       112.78559611
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        12.57238266 eV

  energy without entropy =       12.56078685  energy(sigma->0) =       12.56851739


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




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


     EDDAV:  cpu time    0.82: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.21

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2100238E+02  (-0.2053311E+02)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =         0.04460251
  eigenvalues    EBANDS =        91.75020915
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.42999761 eV

  energy without entropy =       -8.47460012  energy(sigma->0) =       -8.44486511


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




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


     EDDAV:  cpu time    0.32: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.08

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.9874002E+00  (-0.7947848E+00)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.14932424
  eigenvalues    EBANDS =        90.95673570
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.41739780 eV

  energy without entropy =       -9.26807356  energy(sigma->0) =       -9.36762305


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




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


     EDDAV:  cpu time    0.59: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.16

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.7488194E-02  (-0.7468451E-02)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        90.94926687
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.42488599 eV

  energy without entropy =       -9.27554239  energy(sigma->0) =       -9.37510479


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




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


     EDDAV:  cpu time    0.32: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.50: real time    0.13

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1737295E-06  (-0.1735984E-06)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1449395 magnetization 

 Broyden mixing:
  rms(total) = 0.22931E+00    rms(broyden)= 0.22931E+00
  rms(prec ) = 0.50455E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        90.94926670
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.42488617 eV

  energy without entropy =       -9.27554257  energy(sigma->0) =       -9.37510497


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.37: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.43

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1058517E+00  (-0.4017187E-03)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1463745 magnetization 

 Broyden mixing:
  rms(total) = 0.14383E+00    rms(broyden)= 0.14383E+00
  rms(prec ) = 0.31994E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6717
  2.6717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.51985871
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.08111022
  PAW double counting   =       146.85636877      -18.84850523
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        91.14889792
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.31903444 eV

  energy without entropy =       -9.16969084  energy(sigma->0) =       -9.26925324


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




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


    POTLOK:  cpu time    0.29: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.29: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.40

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.7493410E-01  (-0.1224576E-02)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1506108 magnetization 

 Broyden mixing:
  rms(total) = 0.70820E-02    rms(broyden)= 0.70819E-02
  rms(prec ) = 0.85291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1749
  2.5689  1.7808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -1.06998785
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.49693180
  PAW double counting   =       154.56899363      -26.95807997
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        91.58673262
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.24410034 eV

  energy without entropy =       -9.09475675  energy(sigma->0) =       -9.19431914


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




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


    POTLOK:  cpu time    0.33: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.46: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.44

 eigenvalue-minimisations  :    34
 total energy-change (2. order) : 0.3019962E-03  (-0.1388573E-04)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1508052 magnetization 

 Broyden mixing:
  rms(total) = 0.23537E-02    rms(broyden)= 0.23537E-02
  rms(prec ) = 0.34993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0519
  1.0281  2.4969  2.6308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -1.05778246
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.50670871
  PAW double counting   =       153.88311035      -26.24357902
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        91.55598847
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.24379835 eV

  energy without entropy =       -9.09445475  energy(sigma->0) =       -9.19401715


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




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


    POTLOK:  cpu time    0.38: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.35

 eigenvalue-minimisations  :    18
 total energy-change (2. order) : 0.3673448E-04  (-0.1633310E-05)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1508052 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -1.06245831
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.50161613
  PAW double counting   =       153.57074468      -25.91924555
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        91.54364068
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -9.24376161 eV

  energy without entropy =       -9.09441802  energy(sigma->0) =       -9.19398041


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -66.3652       2 -66.3652       3 -66.3652       4 -66.3652
 
 
 
 E-fermi :  12.3059     XC(G=0): -11.8892     alpha+bet :-22.8937
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.0765      2.00000
      2       6.7213      2.00000
      3       6.7213      2.00000
      4       6.7213      2.00000
      5      12.2656      1.33333
      6      12.2656      1.33333
      7      12.2656      1.33333
      8      17.6359      0.00000
      9      17.9720      0.00000
     10      17.9720      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.386  -0.014   0.000   0.000   0.000   0.000   0.000   0.000
 -0.014   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.044   0.000   0.000  -0.044   0.000   0.000
  0.000   0.000   0.000   2.044   0.000   0.000  -0.044   0.000
  0.000   0.000   0.000   0.000   2.044   0.000   0.000  -0.044
  0.000   0.000  -0.044   0.000   0.000  -0.008   0.000   0.000
  0.000   0.000   0.000  -0.044   0.000   0.000  -0.008   0.000
  0.000   0.000   0.000   0.000  -0.044   0.000   0.000  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.385  -0.964   0.000   0.000   0.000   0.000   0.000   0.000
 -0.964   1.226   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.126   0.000   0.000  -0.300   0.000   0.000
  0.000   0.000   0.000   1.126   0.000   0.000  -0.300   0.000
  0.000   0.000   0.000   0.000   1.126   0.000   0.000  -0.300
  0.000   0.000  -0.300   0.000   0.000   0.093   0.000   0.000
  0.000   0.000   0.000  -0.300   0.000   0.000   0.093   0.000
  0.000   0.000   0.000   0.000  -0.300   0.000   0.000   0.093


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -9.243762 eV

  energy  without entropy=       -9.094418  energy(sigma->0) =       -9.193980
 
    CHARGE:  cpu time    0.13: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.02
    FORNL :  cpu time    0.09: real time    0.09
    STRESS:  cpu time    0.38: real time    0.17
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.95025    -0.95025    -0.95025
  Ewald    -113.17897  -113.17897  -113.17897     0.00000     0.00000     0.00000
  Hartree     0.35438     0.35438     0.35438     0.00000     0.00000     0.00000
  E(xc)     -40.48550   -40.48550   -40.48550     0.00000     0.00000     0.00000
  Local       6.20537     6.20537     6.20537     0.00000     0.00000     0.00000
  n-local    94.17730    94.17732    94.17728     2.65636     2.65637     2.65638
  augment    -3.88863    -3.88863    -3.88863     0.00000     0.00000     0.00000
  Kinetic    81.85596    81.85600    81.85592    -5.94807    -5.94806    -5.94806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      24.08965    24.08965    24.08965     0.00000     0.00000     0.00000
  in kB     900.19570   900.19570   900.19570     0.00000     0.00000     0.00000
  external pressure =      900.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.566E-14 -.405E-14 0.222E-14   -.191E-14 0.940E-15 0.144E-15   0.265E-22 0.132E-22 0.000E+00   -.847E-16 0.362E-16 -.155E-15
   -.826E-14 0.240E-13 0.569E-13   0.153E-14 0.103E-14 0.173E-15   -.397E-22 0.132E-22 0.000E+00   0.962E-16 -.506E-16 -.129E-15
   -.595E-14 -.662E-14 -.658E-15   -.158E-14 -.169E-15 -.200E-15   -.265E-22 -.265E-22 0.000E+00   -.957E-16 -.597E-16 0.160E-15
   -.792E-14 -.488E-14 0.371E-13   0.186E-14 -.187E-14 -.171E-15   -.364E-22 -.331E-22 0.000E+00   0.804E-16 0.182E-16 0.166E-15
 -----------------------------------------------------------------------------------------------
   -.278E-13 0.847E-14 0.955E-13   -.988E-16 -.685E-16 -.545E-16   -.761E-22 -.331E-22 0.000E+00   -.383E-17 -.559E-16 0.419E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.75000      1.75000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.75000      1.75000         0.000000      0.000000      0.000000
      1.75000      0.00000      1.75000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.43: real time    0.27


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
     LOOP+:  cpu time    8.36: real time    3.89
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    0.29: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.38

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.4228566E+01  (-0.7315993E+01)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.2545159 magnetization 

 Broyden mixing:
  rms(total) = 0.42101E+00    rms(broyden)= 0.42101E+00
  rms(prec ) = 0.10383E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44210655
  Ewald energy   TEWEN  =      -263.09724457
  -1/2 Hartree   DENC   =        -0.82402889
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.70586636
  PAW double counting   =       153.58353496      -25.93284113
  entropy T*S    EENTRO =        -0.14934356
  eigenvalues    EBANDS =        15.33399301
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -13.47236439 eV

  energy without entropy =      -13.32302082  energy(sigma->0) =      -13.42258320


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.29: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2939299E+00  (-0.1492528E+00)
 number of electron   12.0000000 magnetization 
 augmentation part    -0.2094519 magnetization 

 Broyden mixing:
  rms(total) = 0.26127E+00    rms(broyden)= 0.26127E+00
  rms(prec ) = 0.64732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5298
  2.5298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44210655
  Ewald energy   TEWEN  =      -263.09724457
  -1/2 Hartree   DENC   =        -0.33857222
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.19501797
  PAW double counting   =       148.01079660      -20.11166945
  entropy T*S    EENTRO =        -0.14934344
  eigenvalues    EBANDS =        15.38318439
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -13.17843450 eV

  energy without entropy =      -13.02909106  energy(sigma->0) =      -13.12865335


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    0.30: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2370484E+00  (-0.1486550E-01)
 number of electron   12.0000000 magnetization 
 augmentation part    -0.1932163 magnetization 

 Broyden mixing:
  rms(total) = 0.12755E-01    rms(broyden)= 0.12749E-01
  rms(prec ) = 0.27464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8801
  2.7017  1.0585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44210655
  Ewald energy   TEWEN  =      -263.09724457
  -1/2 Hartree   DENC   =        -0.72662082
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.57650917
  PAW double counting   =       141.01550833      -12.76452599
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        16.03791755
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -12.94138611 eV

  energy without entropy =      -12.79204251  energy(sigma->0) =      -12.89160491


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




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


    POTLOK:  cpu time    0.33: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.30: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.3314622E-03  (-0.2055310E-03)
 number of electron   12.0000000 magnetization 
 augmentation part    -0.1918150 magnetization 

 Broyden mixing:
  rms(total) = 0.65665E-02    rms(broyden)= 0.65655E-02
  rms(prec ) = 0.86244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0977
  0.9973  2.7463  2.5495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44210655
  Ewald energy   TEWEN  =      -263.09724457
  -1/2 Hartree   DENC   =        -0.76676132
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.58884673
  PAW double counting   =       140.93290356      -12.67200913
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        16.08081499
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -12.94105464 eV

  energy without entropy =      -12.79171105  energy(sigma->0) =      -12.89127345


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




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


    POTLOK:  cpu time    0.38: real time    0.25
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.32

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.9997965E-04  (-0.1199115E-04)
 number of electron   12.0000000 magnetization 
 augmentation part    -0.1918150 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44210655
  Ewald energy   TEWEN  =      -263.09724457
  -1/2 Hartree   DENC   =        -0.76241626
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.59884478
  PAW double counting   =       141.19408010      -12.93666691
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        16.08984923
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -12.94115462 eV

  energy without entropy =      -12.79181103  energy(sigma->0) =      -12.89137343


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -75.6804       2 -75.6804       3 -75.6804       4 -75.6804
 
 
 
 E-fermi :   4.3208     XC(G=0):  -9.0503     alpha+bet :-10.6514
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.7814      2.00000
      2       0.7551      2.00000
      3       0.7551      2.00000
      4       0.7551      2.00000
      5       4.2805      1.33333
      6       4.2805      1.33333
      7       4.2805      1.33333
      8       7.6819      0.00000
      9       7.6959      0.00000
     10       7.6959      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.651  -0.002   0.000   0.000   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.005   0.000   0.000  -0.017   0.000   0.000
  0.000   0.000   0.000   2.005   0.000   0.000  -0.017   0.000
  0.000   0.000   0.000   0.000   2.005   0.000   0.000  -0.017
  0.000   0.000  -0.017   0.000   0.000  -0.014   0.000   0.000
  0.000   0.000   0.000  -0.017   0.000   0.000  -0.014   0.000
  0.000   0.000   0.000   0.000  -0.017   0.000   0.000  -0.014
 total augmentation occupancy for first ion, spin component:           1
  1.495  -0.415   0.000   0.000   0.000   0.000   0.000   0.000
 -0.415   0.346   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.516   0.000   0.000  -0.120   0.000   0.000
  0.000   0.000   0.000   0.516   0.000   0.000  -0.120   0.000
  0.000   0.000   0.000   0.000   0.516   0.000   0.000  -0.120
  0.000   0.000  -0.120   0.000   0.000   0.032   0.000   0.000
  0.000   0.000   0.000  -0.120   0.000   0.000   0.032   0.000
  0.000   0.000   0.000   0.000  -0.120   0.000   0.000   0.032


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.941155 eV

  energy  without entropy=      -12.791811  energy(sigma->0) =      -12.891373
 
    CHARGE:  cpu time    0.12: real time    0.03
    FORLOC:  cpu time    0.05: real time    0.02
    FORNL :  cpu time    0.05: real time    0.04
    STRESS:  cpu time    0.28: real time    0.09
    FORCOR:  cpu time    0.29: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.44211    -0.44211    -0.44211
  Ewald     -87.69912   -87.69912   -87.69912     0.00000     0.00000     0.00000
  Hartree     0.25370     0.25370     0.25370     0.00000     0.00000     0.00000
  E(xc)     -31.71767   -31.71767   -31.71767     0.00000     0.00000     0.00000
  Local      -5.98518    -5.98518    -5.98518     0.00000     0.00000     0.00000
  n-local    74.42877    74.42885    74.42867    -0.32489    -0.32492    -0.32494
  augment    -5.02799    -5.02799    -5.02799     0.00000     0.00000     0.00000
  Kinetic    50.07247    50.07272    50.07219    -3.61538    -3.61549    -3.61559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.11714    -6.11714    -6.11714     0.00000     0.00000     0.00000
  in kB    -106.35135  -106.35135  -106.35135     0.00000     0.00000     0.00000
  external pressure =     -106.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       92.15
      direct lattice vectors                 reciprocal lattice vectors
     4.516880059  0.000000000  0.000000000     0.221391754  0.000000000  0.000000000
     0.000000000  4.516880059  0.000000000     0.000000000  0.221391754  0.000000000
     0.000000000  0.000000000  4.516880059     0.000000000  0.000000000  0.221391754

  length of vectors
     4.516880059  4.516880059  4.516880059     0.221391754  0.221391754  0.221391754


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.433E-14 -.392E-14 0.215E-15   0.123E-15 0.159E-15 -.430E-16   -.127E-20 -.490E-23 0.000E+00   0.104E-14 -.149E-15 -.248E-16
   -.696E-14 -.252E-13 -.272E-13   0.358E-15 0.358E-15 -.379E-16   0.421E-21 -.127E-20 0.000E+00   -.109E-14 0.948E-16 -.472E-16
   -.149E-14 -.635E-14 -.174E-15   -.415E-15 0.977E-16 0.335E-16   -.421E-21 -.427E-21 0.000E+00   0.108E-14 0.125E-15 0.155E-16
   -.592E-14 -.334E-14 -.832E-13   -.180E-15 -.777E-15 0.385E-16   0.423E-21 0.427E-21 0.000E+00   -.106E-14 -.986E-16 0.221E-16
 -----------------------------------------------------------------------------------------------
   -.187E-13 -.389E-13 -.110E-12   -.114E-15 -.162E-15 -.894E-17   -.847E-21 -.127E-20 0.000E+00   -.232E-16 -.281E-16 -.344E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.25844      2.25844      0.00000         0.000000      0.000000      0.000000
      0.00000      2.25844      2.25844         0.000000      0.000000      0.000000
      2.25844      0.00000      2.25844         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3697393E+01-0.370E+01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.7643953E+02 0.764E+02


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


    POTLOK:  cpu time    0.46: real time    0.29


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -3.697393  1 .order   -7.832525  -20.996815    5.331765
  (g-gl).g = 0.210E+02      g.g   = 0.210E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.550E-63   g(Stress)= 0.210E+02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.56601  (harmonic =   0.79749) maximal distance =0.00000000
 next E    =   -14.436133   (d E  =  -5.19237)


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
     LOOP+:  cpu time    5.26: real time    2.77
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.44: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.43

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1249297E+01  (-0.2245536E+01)
 number of electron   11.9999998 magnetization 
 augmentation part    -0.1479588 magnetization 

 Broyden mixing:
  rms(total) = 0.24002E+00    rms(broyden)= 0.24001E+00
  rms(prec ) = 0.59942E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.60183796
  Ewald energy   TEWEN  =      -291.58634119
  -1/2 Hartree   DENC   =        -0.84345187
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -105.91649948
  PAW double counting   =       141.19488237      -12.93737511
  entropy T*S    EENTRO =        -0.14933786
  eigenvalues    EBANDS =        41.88807110
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19035129 eV

  energy without entropy =      -14.04101343  energy(sigma->0) =      -14.14057200


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




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


    POTLOK:  cpu time    0.29: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.30: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.9872851E-01  (-0.3069128E-01)
 number of electron   11.9999998 magnetization 
 augmentation part    -0.1578816 magnetization 

 Broyden mixing:
  rms(total) = 0.15012E+00    rms(broyden)= 0.15012E+00
  rms(prec ) = 0.37523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6520
  2.6520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.60183796
  Ewald energy   TEWEN  =      -291.58634119
  -1/2 Hartree   DENC   =        -0.55016440
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -105.73756816
  PAW double counting   =       142.11141067      -13.89215344
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        41.55283659
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -14.09162278 eV

  energy without entropy =      -13.94227919  energy(sigma->0) =      -14.04184158


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




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


    POTLOK:  cpu time    0.29: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.30: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.77: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.8648291E-01  (-0.4345827E-02)
 number of electron   11.9999998 magnetization 
 augmentation part    -0.1652189 magnetization 

 Broyden mixing:
  rms(total) = 0.56773E-02    rms(broyden)= 0.56766E-02
  rms(prec ) = 0.89351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8590
  2.6359  1.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.60183796
  Ewald energy   TEWEN  =      -291.58634119
  -1/2 Hartree   DENC   =        -0.39979987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -105.35520285
  PAW double counting   =       143.22820535      -15.07556102
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        41.17320256
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -14.00513988 eV

  energy without entropy =      -13.85579628  energy(sigma->0) =      -13.95535868


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




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


    POTLOK:  cpu time    0.33: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.27: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.35

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.4678169E-04  (-0.3496755E-04)
 number of electron   11.9999998 magnetization 
 augmentation part    -0.1652189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.60183796
  Ewald energy   TEWEN  =      -291.58634119
  -1/2 Hartree   DENC   =        -0.40316475
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -105.35238506
  PAW double counting   =       143.25357830      -15.10381277
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        41.17658166
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =       -14.00518666 eV

  energy without entropy =      -13.85584306  energy(sigma->0) =      -13.95540546


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.4865       2 -72.4865       3 -72.4865       4 -72.4865
 
 
 
 E-fermi :   7.0065     XC(G=0): -10.1153     alpha+bet :-14.4997
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.5844      2.00000
      2       2.7468      2.00000
      3       2.7468      2.00000
      4       2.7468      2.00000
      5       6.9662      1.33333
      6       6.9662      1.33333
      7       6.9662      1.33333
      8      11.0972      0.00000
      9      11.3010      0.00000
     10      11.3010      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.552  -0.006   0.000   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.014   0.000   0.000  -0.026   0.000   0.000
  0.000   0.000   0.000   2.014   0.000   0.000  -0.026   0.000
  0.000   0.000   0.000   0.000   2.014   0.000   0.000  -0.026
  0.000   0.000  -0.026   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.026   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.026   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.367  -0.549   0.000   0.000   0.000   0.000   0.000   0.000
 -0.549   0.537   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.697   0.000   0.000  -0.192   0.000   0.000
  0.000   0.000   0.000   0.697   0.000   0.000  -0.192   0.000
  0.000   0.000   0.000   0.000   0.697   0.000   0.000  -0.192
  0.000   0.000  -0.192   0.000   0.000   0.059   0.000   0.000
  0.000   0.000   0.000  -0.192   0.000   0.000   0.059   0.000
  0.000   0.000   0.000   0.000  -0.192   0.000   0.000   0.059


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.005187 eV

  energy  without entropy=      -13.855843  energy(sigma->0) =      -13.955405
 
    CHARGE:  cpu time    0.13: real time    0.04
    FORLOC:  cpu time    0.05: real time    0.02
    FORNL :  cpu time    0.06: real time    0.06
    STRESS:  cpu time    0.33: real time    0.12
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.60184    -0.60184    -0.60184
  Ewald     -97.19549   -97.19549   -97.19549     0.00000     0.00000     0.00000
  Hartree     0.13695     0.13695     0.13695     0.00000     0.00000     0.00000
  E(xc)     -34.42128   -34.42128   -34.42128     0.00000     0.00000     0.00000
  Local       0.24083     0.24083     0.24083     0.00000     0.00000     0.00000
  n-local    76.63399    76.63403    76.63394     0.70795     0.70789     0.70783
  augment    -4.33021    -4.33021    -4.33021     0.00000     0.00000     0.00000
  Kinetic    59.75505    59.75505    59.75506    -4.61766    -4.61766    -4.61766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21801     0.21801     0.21801     0.00000     0.00000     0.00000
  in kB       5.15958     5.15958     5.15958     0.00000     0.00000     0.00000
  external pressure =        5.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       67.70
      direct lattice vectors                 reciprocal lattice vectors
     4.075563666  0.000000000  0.000000000     0.245364833  0.000000000  0.000000000
     0.000000000  4.075563666  0.000000000     0.000000000  0.245364833  0.000000000
     0.000000000  0.000000000  4.075563666     0.000000000  0.000000000  0.245364833

  length of vectors
     4.075563666  4.075563666  4.075563666     0.245364833  0.245364833  0.245364833


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E-14 -.336E-14 0.131E-14   0.709E-16 -.452E-15 -.486E-15   0.240E-26 -.789E-22 0.000E+00   0.947E-15 -.121E-15 -.490E-16
   -.805E-14 -.643E-14 0.698E-14   0.872E-15 -.304E-16 -.492E-15   -.106E-21 -.491E-24 0.000E+00   -.883E-15 0.142E-15 -.539E-16
   -.209E-14 -.782E-14 -.510E-15   -.959E-15 0.606E-15 0.520E-15   0.159E-21 0.349E-24 0.529E-22   0.882E-15 0.119E-15 0.336E-16
   -.884E-14 -.408E-14 -.380E-13   -.158E-15 -.290E-15 0.515E-15   -.265E-22 -.365E-24 0.000E+00   -.918E-15 -.148E-15 0.593E-16
 -----------------------------------------------------------------------------------------------
   -.218E-13 -.217E-13 -.302E-13   -.174E-15 -.167E-15 0.577E-16   0.265E-22 -.794E-22 0.529E-22   0.285E-16 -.810E-17 -.100E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.03778      2.03778      0.00000         0.000000      0.000000      0.000000
      0.00000      2.03778      2.03778         0.000000      0.000000      0.000000
      2.03778      0.00000      2.03778         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1064032E+01-0.106E+01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.2848910E+02-0.285E+02


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


    POTLOK:  cpu time    0.40: real time    0.27


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    4.49: real time    2.41
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40145. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       86. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       12. kBytes
   wavefun   :      113. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.888
                            User time (sec):       18.646
                          System time (sec):        0.242
                         Elapsed time (sec):        9.703
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        31038
                          Major page faults:            0
                 Voluntary context switches:          376
