 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.20  09:26:21
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Fe 03Mar1998                   
 POTCAR:   PAW_GGA Fe 03Mar1998                   
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = 91                                                                  
   EATOM  =   595.5622 eV,   43.7726 Ry                                         
                                                                                
   TITEL  = PAW_GGA Fe 03Mar1998                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.907; ENMIN  =  200.930 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.817    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    core radius for depl-charge                             
   QCUT   =   -4.437; QGAM   =    8.875    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1  -.200     23  2.300                                                     
     1   .000     23  2.300                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 PAW_GGA Fe 03Mar1998                   :
 energy of atom  1       EATOM= -595.5622
 kinetic energy error for atom=    0.0345 (will be added to EATOM!!)
 
 
 POSCAR: Fe3                                     
  positions in direct lattice
  velocities in cartesian coordinates
 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 Dynamics algorithm
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.000  0.250  0.250-   2 2.20   3 2.20   2 2.20   3 2.20
   2  0.500  0.999  0.501-   1 2.20   1 2.20   3 2.52   3 2.54   3 2.54   3 2.55
   3  0.500  0.501  0.999-   1 2.20   1 2.20   2 2.52   2 2.54   2 2.54   2 2.55
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5850510000
  
  Lattice vectors:
  
 A1 = (   3.5850510000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5850510000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5850510000)
 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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.

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

 Subroutine DYNSYM returns: Found  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_2v.
 The point group associated with its full space group is D_2h.
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6384
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               3
 NGX,Y,Z   is equivalent  to a cutoff of   9.27,  9.27,  9.27 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  18.55, 18.55, 18.55 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    19 NGY =   19 NGZ =   19
 SYSTEM =  unknown system                          
 POSCAR =  Fe3                                     

 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  =  267.9 eV  19.69 Ry    4.44 a.u.   4.78  4.78  4.78*2*pi/ulx,y,z
   ENINI  =  267.9     initial cutoff
   ENAUG  =  511.4 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    =      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   =      2    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=  -0.294E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      24.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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 =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      15.36       103.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.317194  2.489137 23.606126  1.735001
  Thomas-Fermi vector in A             =   2.447253
 
 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



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


 Static calculation
 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  :      267.91
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.25000000  0.25000000
   0.50000000  0.99853289  0.50146711
   0.50000000  0.50146711  0.99853289
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.89626275  0.89626275
   1.79252550  3.57979135  1.79778515
   1.79252550  1.79778515  3.57979135
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     461

 maximum and minimum number of plane-waves per node :     461    461

 maximum number of plane-waves:     461
 maximal index in each direction: 
   IXMAX=  4   IYMAX=  4   IZMAX=  4
   IXMIN= -4   IYMIN= -4   IZMIN= -4

 NGX is ok and might be reduce to  18
 NGY is ok and might be reduce to  18
 NGZ is ok and might be reduce to  18

 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  36049. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       88. kBytes
   fftplans  :     2284. kBytes
   grid      :     3500. kBytes
   one-center:       46. kBytes
   wavefun   :      131. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

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


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


 Maximum index for augmentation-charges         6031 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.494
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.02: real time    0.01
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.44: real time    0.27
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.58: real time    0.18
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    0.50

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1157301E+03  (-0.7281835E+03)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -477.42632109
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.28646282
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.03466415
  eigenvalues    EBANDS =       204.63917362
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       115.73006320 eV

  energy without entropy =      115.69539905  energy(sigma->0) =      115.71850848


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




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


     EDDAV:  cpu time    0.61: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.15

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1331930E+03  (-0.1284818E+03)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -477.42632109
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.28646282
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.01441969
  eigenvalues    EBANDS =        71.46644959
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -17.46290530 eV

  energy without entropy =      -17.47732498  energy(sigma->0) =      -17.46771186


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




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


     EDDAV:  cpu time    0.83: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.21

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9881555E+01  (-0.9752378E+01)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -477.42632109
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.28646282
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.03693934
  eigenvalues    EBANDS =        61.56237476
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -27.34446047 eV

  energy without entropy =      -27.38139981  energy(sigma->0) =      -27.35677358


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




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


     EDDAV:  cpu time    0.46: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.47: real time    0.12

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2140310E+00  (-0.2139861E+00)
 number of electron   24.0000000 magnetization 
 augmentation part    24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -477.42632109
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.28646282
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.03654416
  eigenvalues    EBANDS =        61.34873892
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -27.55849149 eV

  energy without entropy =      -27.59503565  energy(sigma->0) =      -27.57067288


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




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


     EDDAV:  cpu time    0.33: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.47: real time    0.12

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3894061E-02  (-0.3894044E-02)
 number of electron   24.0000131 magnetization 
 augmentation part    11.7733087 magnetization 

 Broyden mixing:
  rms(total) = 0.15366E+01    rms(broyden)= 0.15298E+01
  rms(prec ) = 0.43353E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -477.42632109
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.28646282
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.03654676
  eigenvalues    EBANDS =        61.34484225
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -27.56238555 eV

  energy without entropy =      -27.59893232  energy(sigma->0) =      -27.57456781


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




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


    POTLOK:  cpu time    0.20: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.37: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.30

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3944803E+02  (-0.3072989E+02)
 number of electron   24.0000164 magnetization 
 augmentation part    14.1792260 magnetization 

 Broyden mixing:
  rms(total) = 0.55660E+01    rms(broyden)= 0.55636E+01
  rms(prec ) = 0.16922E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1996
  0.1996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -448.01050694
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.81134174
  PAW double counting   =      1459.35286552    -1477.36792394
  entropy T*S    EENTRO =        -0.07675933
  eigenvalues    EBANDS =       -11.23800681
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -67.01041638 eV

  energy without entropy =      -66.93365705  energy(sigma->0) =      -66.98482993


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




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


    POTLOK:  cpu time    0.20: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.37: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.74: real time    0.30

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4126549E+02  (-0.9405744E+01)
 number of electron   24.0000218 magnetization 
 augmentation part    12.8627681 magnetization 

 Broyden mixing:
  rms(total) = 0.10337E+01    rms(broyden)= 0.10025E+01
  rms(prec ) = 0.27619E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3934
  0.2397  0.5471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -451.50772453
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.05475530
  PAW double counting   =      1469.70603829    -1489.79905346
  entropy T*S    EENTRO =         0.03529303
  eigenvalues    EBANDS =        35.24719566
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.74492233 eV

  energy without entropy =      -25.78021536  energy(sigma->0) =      -25.75668667


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




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


    POTLOK:  cpu time    0.23: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.43: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.31

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5214386E+00  (-0.1794873E+01)
 number of electron   24.0000154 magnetization 
 augmentation part    12.7820942 magnetization 

 Broyden mixing:
  rms(total) = 0.14921E+01    rms(broyden)= 0.14689E+01
  rms(prec ) = 0.44023E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5131
  0.9174  0.3110  0.3110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -450.31431440
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.96736404
  PAW double counting   =      1496.11250060    -1516.43107847
  entropy T*S    EENTRO =         0.01352377
  eigenvalues    EBANDS =        33.86707012
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -26.26636096 eV

  energy without entropy =      -26.27988473  energy(sigma->0) =      -26.27086889


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




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


    POTLOK:  cpu time    0.26: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.43: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.31

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3128751E+00  (-0.1610905E+01)
 number of electron   24.0000215 magnetization 
 augmentation part    12.7405595 magnetization 

 Broyden mixing:
  rms(total) = 0.10501E+01    rms(broyden)= 0.10192E+01
  rms(prec ) = 0.29468E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8759
  2.1651  0.8344  0.2520  0.2520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -454.17660346
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.17821633
  PAW double counting   =      1515.25451178    -1537.25546685
  entropy T*S    EENTRO =         0.01443455
  eigenvalues    EBANDS =        39.51284843
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.95348585 eV

  energy without entropy =      -25.96792040  energy(sigma->0) =      -25.95829736


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




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


    POTLOK:  cpu time    0.30: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.37: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.30

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7078329E+00  (-0.9370444E-01)
 number of electron   24.0000184 magnetization 
 augmentation part    12.7179364 magnetization 

 Broyden mixing:
  rms(total) = 0.15638E+00    rms(broyden)= 0.12036E+00
  rms(prec ) = 0.33888E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8445
  2.3223  0.2509  0.2509  0.7551  0.6431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.62780323
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.12178866
  PAW double counting   =      1553.62170744    -1576.11219887
  entropy T*S    EENTRO =        -0.09702998
  eigenvalues    EBANDS =        39.32930968
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.24565293 eV

  energy without entropy =      -25.14862294  energy(sigma->0) =      -25.21330960


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




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


    POTLOK:  cpu time    0.30: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.37: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.30

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4226797E-01  (-0.9574325E-02)
 number of electron   24.0000208 magnetization 
 augmentation part    12.7939343 magnetization 

 Broyden mixing:
  rms(total) = 0.50062E+00    rms(broyden)= 0.49098E+00
  rms(prec ) = 0.13856E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  1.8265  1.2037  0.6417  0.6417  0.2489  0.2489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -451.97403088
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10547244
  PAW double counting   =      1559.04373704    -1581.30430212
  entropy T*S    EENTRO =        -0.01485000
  eigenvalues    EBANDS =        38.33747924
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28792090 eV

  energy without entropy =      -25.27307089  energy(sigma->0) =      -25.28297089


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




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


    POTLOK:  cpu time    0.30: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.37: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.30

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6305690E-01  (-0.2753282E-02)
 number of electron   24.0000190 magnetization 
 augmentation part    12.7388108 magnetization 

 Broyden mixing:
  rms(total) = 0.12575E+00    rms(broyden)= 0.10365E+00
  rms(prec ) = 0.29312E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9701
  2.2126  2.2126  0.7318  0.7318  0.2490  0.2490  0.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.63388629
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.12998438
  PAW double counting   =      1558.92712188    -1581.36033033
  entropy T*S    EENTRO =        -0.09135758
  eigenvalues    EBANDS =        39.28503057
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22486399 eV

  energy without entropy =      -25.13350641  energy(sigma->0) =      -25.19441146


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




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


    POTLOK:  cpu time    0.30: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.43: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.31

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2951955E-02  (-0.4588631E-02)
 number of electron   24.0000189 magnetization 
 augmentation part    12.7578519 magnetization 

 Broyden mixing:
  rms(total) = 0.29540E-01    rms(broyden)= 0.23356E-01
  rms(prec ) = 0.62546E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9745
  2.3344  2.3344  0.8113  0.6903  0.6903  0.2490  0.2490  0.4375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.27992763
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.12565746
  PAW double counting   =      1562.65116767    -1584.83275554
  entropy T*S    EENTRO =        -0.10283092
  eigenvalues    EBANDS =        38.69229964
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22781595 eV

  energy without entropy =      -25.12498503  energy(sigma->0) =      -25.19353897


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




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


    POTLOK:  cpu time    0.29: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.37: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.30

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1432789E-02  (-0.1466327E-03)
 number of electron   24.0000189 magnetization 
 augmentation part    12.7597986 magnetization 

 Broyden mixing:
  rms(total) = 0.35657E-01    rms(broyden)= 0.35279E-01
  rms(prec ) = 0.97802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0472
  2.3827  2.3827  1.1290  1.1290  0.7362  0.7362  0.2490  0.2490  0.4307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.29437702
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13003590
  PAW double counting   =      1564.25633614    -1586.40188847
  entropy T*S    EENTRO =        -0.10395421
  eigenvalues    EBANDS =        38.66602554
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22924874 eV

  energy without entropy =      -25.12529453  energy(sigma->0) =      -25.19459733


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




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


    POTLOK:  cpu time    0.30: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.20: real time    0.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.26

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3253187E-03  (-0.9330707E-05)
 number of electron   24.0000190 magnetization 
 augmentation part    12.7617079 magnetization 

 Broyden mixing:
  rms(total) = 0.70634E-02    rms(broyden)= 0.45738E-02
  rms(prec ) = 0.13117E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1085
  2.6663  1.9051  1.9051  1.1046  1.1046  0.7351  0.7351  0.2490  0.2490  0.4307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.32916498
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13278709
  PAW double counting   =      1564.91927859    -1587.05980169
  entropy T*S    EENTRO =        -0.10133693
  eigenvalues    EBANDS =        38.69074111
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22892342 eV

  energy without entropy =      -25.12758649  energy(sigma->0) =      -25.19514444


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




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


    POTLOK:  cpu time    0.30: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.20: real time    0.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.53: real time    0.22

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9170923E-04  (-0.6863915E-05)
 number of electron   24.0000190 magnetization 
 augmentation part    12.7617079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1518.21459529
  -1/2 Hartree   DENC   =      -452.33805973
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.13264007
  PAW double counting   =      1564.98222988    -1587.12778046
  entropy T*S    EENTRO =        -0.10227081
  eigenvalues    EBANDS =        38.70565256
  atomic energy  EATOM  =      1786.58306412
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22901513 eV

  energy without entropy =      -25.12674431  energy(sigma->0) =      -25.19492486


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -45.2667       2 -45.6291       3 -45.6291
 
 
 
 E-fermi :   4.0294     XC(G=0): -11.2297     alpha+bet :-10.0907
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4530      2.00000
      2       0.0107      2.00000
      3       0.3005      2.00000
      4       0.9823      2.00000
      5       1.4367      2.00000
      6       2.2944      2.00000
      7       2.3434      2.00000
      8       2.5146      2.00000
      9       2.6862      2.00000
     10       3.0035      2.00000
     11       3.2137      2.00000
     12       3.9976      1.26531
     13       4.0606      0.73904
     14       4.5113     -0.00343
     15       4.5688     -0.00092
     16       5.1683      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
 -6.039   0.000   0.000   0.168   0.000  -0.521   0.000   0.000
  0.000  -6.014   0.105   0.000  -0.182   0.000  -0.526  -0.031
  0.000   0.105  -5.940   0.000   0.018   0.000  -0.031  -0.548
  0.168   0.000   0.000  -6.039   0.000  -0.048   0.000   0.000
  0.000  -0.182   0.018   0.000  -5.961   0.000   0.054  -0.004
 -0.521   0.000   0.000  -0.048   0.000   0.891   0.000   0.000
  0.000  -0.526  -0.031   0.000   0.054   0.000   0.891   0.009
  0.000  -0.031  -0.548   0.000  -0.004   0.000   0.009   0.899
 -0.048   0.000   0.000  -0.521   0.000   0.014   0.000   0.000
  0.000   0.054  -0.004   0.000  -0.543   0.000  -0.016   0.001
  0.000  -0.054   0.000   0.000   0.000   0.000   0.015  -0.001
  0.000   0.006   0.000   0.000  -0.001   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.362   0.000   0.000  -0.053   0.000   0.260   0.000   0.000  -0.111   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.140   0.118   0.000  -0.205   0.000   0.021  -0.017   0.000   0.029  -0.224   0.007   0.000   0.000   0.000   0.000
  0.000   0.118   1.771   0.000  -0.013   0.000   0.002   0.285   0.000  -0.035  -0.100  -0.014   0.000   0.000   0.000   0.000
 -0.053   0.000   0.000   1.362   0.000  -0.111   0.000   0.000   0.260   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.205  -0.013   0.000   1.786   0.000  -0.003  -0.035   0.000   0.325   0.173   0.024   0.000   0.000   0.000   0.000
  0.260   0.000   0.000  -0.111   0.000   0.057   0.000   0.000  -0.040   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.021   0.002   0.000  -0.003   0.000   0.106  -0.032   0.000   0.055  -0.189   0.020   0.000   0.000   0.000   0.000
  0.000  -0.017   0.285   0.000  -0.035   0.000  -0.032   0.095   0.000  -0.083  -0.043   0.026   0.000   0.000   0.000   0.000
 -0.111   0.000   0.000   0.260   0.000  -0.040   0.000   0.000   0.057   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.029  -0.035   0.000   0.325   0.000   0.055  -0.083   0.000   0.191   0.075  -0.045   0.000   0.000   0.000   0.000
  0.000  -0.224  -0.100   0.000   0.173   0.000  -0.189  -0.043   0.000   0.075   1.261  -0.409   0.000   0.000   0.000   0.000
  0.000   0.007  -0.014   0.000   0.024   0.000   0.020   0.026   0.000  -0.045  -0.409   0.165   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.124  -0.071   0.000  -0.004
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.071   0.124   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.180   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.229015 eV

  energy  without entropy=      -25.126744  energy(sigma->0) =      -25.194925
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.13: real time    0.09
    STRESS:  cpu time    0.37: real time    0.15
    FORCOR:  cpu time    0.14: real time    0.14
    FORHAR:  cpu time    0.03: real time    0.03
    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   134.15010   134.15010   134.15010
  Ewald    -414.33347  -551.94093  -551.94093     0.00000   -92.57036     0.00000
  Hartree   199.51264   126.37554   126.37554     0.00000   -42.35321     0.00000
  E(xc)    -118.03125  -116.67555  -116.67555     0.00000    -0.08922     0.00000
  Local     -51.74070   167.90155   167.90155     0.00000   129.86411     0.00000
  n-local  -102.26793  -101.18165  -101.18165     0.00000    -4.07318     0.00000
  augment   116.13001   108.92605   108.92605     0.00001     2.89403     0.00001
  Kinetic   223.13067   222.95325   222.95325     0.00000     5.26204     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.44991    -9.49165    -9.49165     0.00000    -1.06579     0.00000
  in kB    -467.67479  -330.03968  -330.03968     0.00000   -37.05931     0.00000
  external pressure =     -375.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      267.91
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051000  0.000000000  0.000000000     0.278936060  0.000000000  0.000000000
     0.000000000  3.585051000  0.000000000     0.000000000  0.278936060  0.000000000
     0.000000000  0.000000000  3.585051000     0.000000000  0.000000000  0.278936060

  length of vectors
     3.585051000  3.585051000  3.585051000     0.278936060  0.278936060  0.278936060


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.437E-13 -.175E-13 -.863E-13   0.376E-14 0.160E-13 0.124E-13   0.000E+00 0.529E-22 0.529E-22   -.174E-13 0.670E-14 -.220E-13
   -.862E-13 0.749E+02 -.749E+02   -.122E-13 -.744E+02 0.744E+02   0.265E-22 -.421E+00 0.421E+00   0.159E-12 -.102E+00 0.102E+00
   -.570E-13 -.749E+02 0.749E+02   0.922E-14 0.744E+02 -.744E+02   0.000E+00 0.421E+00 -.421E+00   -.446E-13 0.102E+00 -.102E+00
 -----------------------------------------------------------------------------------------------
   -.995E-13 0.274E-13 -.203E-12   0.733E-15 0.000E+00 0.000E+00   0.265E-22 0.000E+00 0.000E+00   0.968E-13 0.168E-13 -.105E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.89626      0.89626         0.000000      0.000000      0.000000
      1.79253      3.57979      1.79779         0.000000      0.006681     -0.006681
      1.79253      1.79779      3.57979         0.000000     -0.006681      0.006681
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.32: real time    0.16


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


  FORCES: max atom, RMS     0.009448    0.007714
  FORCE total and by dimension    0.013361    0.006681
     LOOP+:  cpu time   13.29: real time    4.96
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  36049. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       88. kBytes
   fftplans  :     2284. kBytes
   grid      :     3500. kBytes
   one-center:       46. kBytes
   wavefun   :      131. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       14.009
                            User time (sec):       13.839
                          System time (sec):        0.170
                         Elapsed time (sec):        5.596
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        15539
                          Major page faults:           32
                 Voluntary context switches:          334
