 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.14  22:46:26
 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=    0.0239 (will be added to EATOM!!)
 
 
 POSCAR: Fe3                                     
  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  0.500  0.500-   2 2.54   3 2.54   3 2.54   2 2.54   2 2.54   3 2.54   3 2.54   2 2.54

   2  0.500  0.000  0.500-   1 2.54   3 2.54   3 2.54   1 2.54   3 2.54   3 2.54   1 2.54   1 2.54

   3  0.500  0.500  0.000-   1 2.54   2 2.54   1 2.54   2 2.54   2 2.54   2 2.54   1 2.54   1 2.54

 
  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 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .

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

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


The dynamic configuration has the point symmetry O_h .
 
 
 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 =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10886
   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 =               3
 NGX,Y,Z   is equivalent  to a cutoff of  11.13, 11.13, 11.13 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.26, 22.26, 22.26 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    21 NGY =   21 NGZ =   21
 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  =  334.9 eV  24.61 Ry    4.96 a.u.   5.35  5.35  5.35*2*pi/ulx,y,z
   ENINI  =  334.9     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    =    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   =      2    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=  -0.294E-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 = 0.0010     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



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


 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  :      334.88
  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  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  1.79252550  1.79252550
   1.79252550  0.00000000  1.79252550
   1.79252550  1.79252550  0.00000000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     619

 maximum and minimum number of plane-waves per node :     619    619

 maximum number of plane-waves:     619
 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  40270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       46. kBytes
   wavefun   :      172. 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   24.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        10395 (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    0.01: real time    0.00
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.42

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1301445E+03  (-0.7899995E+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  =     -1543.28455601
  -1/2 Hartree   DENC   =      -459.34008321
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.08913340
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.05031767
  eigenvalues    EBANDS =       226.18724111
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       130.14453958 eV

  energy without entropy =      130.09422190  energy(sigma->0) =      130.12776702


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




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


     EDDAV:  cpu time    0.51: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.52: real time    0.13

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1447872E+03  (-0.1393650E+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  =     -1543.28455601
  -1/2 Hartree   DENC   =      -459.34008321
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.08913340
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.03445541
  eigenvalues    EBANDS =        81.41593622
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -14.64262757 eV

  energy without entropy =      -14.67708298  energy(sigma->0) =      -14.65411270


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




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


     EDDAV:  cpu time    0.60: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.15

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8258267E+01  (-0.8195855E+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  =     -1543.28455601
  -1/2 Hartree   DENC   =      -459.34008321
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.08913340
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.06258098
  eigenvalues    EBANDS =        73.12954364
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -22.90089459 eV

  energy without entropy =      -22.96347557  energy(sigma->0) =      -22.92175491


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




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


     EDDAV:  cpu time    0.69: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.18

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1724872E+01  (-0.1745505E+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  =     -1543.28455601
  -1/2 Hartree   DENC   =      -459.34008321
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.08913340
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.02401141
  eigenvalues    EBANDS =        71.44324123
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.62576656 eV

  energy without entropy =      -24.64977798  energy(sigma->0) =      -24.63377037


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




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


     EDDAV:  cpu time    0.51: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.19

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1798709E-01  (-0.1797833E-01)
 number of electron   24.0000011 magnetization 
 augmentation part    12.5896570 magnetization 

 Broyden mixing:
  rms(total) = 0.72931E+00    rms(broyden)= 0.71031E+00
  rms(prec ) = 0.12700E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1543.28455601
  -1/2 Hartree   DENC   =      -459.34008321
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.08913340
  PAW double counting   =      1438.89509626    -1462.21758594
  entropy T*S    EENTRO =         0.02399842
  eigenvalues    EBANDS =        71.42526713
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -24.64375365 eV

  energy without entropy =      -24.66775207  energy(sigma->0) =      -24.65175313


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




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


    POTLOK:  cpu time    0.26: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.48

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8157436E+00  (-0.2884320E+00)
 number of electron   24.0000011 magnetization 
 augmentation part    13.0174016 magnetization 

 Broyden mixing:
  rms(total) = 0.36679E+00    rms(broyden)= 0.36503E+00
  rms(prec ) = 0.53485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4088
  1.4088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1543.28455601
  -1/2 Hartree   DENC   =      -444.24957202
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.41212339
  PAW double counting   =      1472.19879413    -1492.34762496
  entropy T*S    EENTRO =         0.05961740
  eigenvalues    EBANDS =        54.61823170
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.82801008 eV

  energy without entropy =      -23.88762748  energy(sigma->0) =      -23.84788255


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    0.48

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7965047E-01  (-0.4684347E-02)
 number of electron   24.0000011 magnetization 
 augmentation part    12.9896630 magnetization 

 Broyden mixing:
  rms(total) = 0.19420E+00    rms(broyden)= 0.19413E+00
  rms(prec ) = 0.28927E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7119
  2.4809  0.9430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1543.28455601
  -1/2 Hartree   DENC   =      -444.85471800
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.54541818
  PAW double counting   =      1512.92750514    -1533.73025452
  entropy T*S    EENTRO =         0.03269336
  eigenvalues    EBANDS =        55.69127502
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.90766055 eV

  energy without entropy =      -23.94035391  energy(sigma->0) =      -23.91855834


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




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


    POTLOK:  cpu time    0.32: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    0.50

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4621677E-01  (-0.2168028E-02)
 number of electron   24.0000011 magnetization 
 augmentation part    12.9871980 magnetization 

 Broyden mixing:
  rms(total) = 0.89573E-02    rms(broyden)= 0.88836E-02
  rms(prec ) = 0.21261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5014
  2.5440  0.9800  0.9800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1543.28455601
  -1/2 Hartree   DENC   =      -444.38043284
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.69652477
  PAW double counting   =      1558.89821746    -1580.03277555
  entropy T*S    EENTRO =         0.02616060
  eigenvalues    EBANDS =        55.35800797
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.95387732 eV

  energy without entropy =      -23.98003792  energy(sigma->0) =      -23.96259752


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.48: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.19: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    0.48

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1341889E-03  (-0.1160950E-03)
 number of electron   24.0000011 magnetization 
 augmentation part    12.9907878 magnetization 

 Broyden mixing:
  rms(total) = 0.42856E-02    rms(broyden)= 0.42786E-02
  rms(prec ) = 0.10510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8156
  2.5098  2.8147  0.9690  0.9690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1543.28455601
  -1/2 Hartree   DENC   =      -444.22090815
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.69286698
  PAW double counting   =      1559.52289007    -1580.59903961
  entropy T*S    EENTRO =         0.02620146
  eigenvalues    EBANDS =        55.14355745
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.95401151 eV

  energy without entropy =      -23.98021297  energy(sigma->0) =      -23.96274533


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.04: real time    0.04
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7726715E-04  (-0.1514529E-04)
 number of electron   24.0000011 magnetization 
 augmentation part    12.9907878 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.15010455
  Ewald energy   TEWEN  =     -1543.28455601
  -1/2 Hartree   DENC   =      -444.21178391
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.69058139
  PAW double counting   =      1559.03346313    -1580.06828081
  entropy T*S    EENTRO =         0.02621669
  eigenvalues    EBANDS =        55.09529445
  atomic energy  EATOM  =      1786.61487174
  ---------------------------------------------------
  free energy    TOTEN  =       -23.95408877 eV

  energy without entropy =      -23.98030547  energy(sigma->0) =      -23.96282767


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -44.6538       2 -44.6538       3 -44.6538
 
 
 
 E-fermi :   5.0358     XC(G=0): -11.1875     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      -3.6473      2.00000
      2       0.0697      2.00000
      3       1.4583      2.00000
      4       1.4583      2.00000
      5       1.4583      2.00000
      6       1.7519      2.00000
      7       1.7519      2.00000
      8       4.5042      2.00111
      9       4.5042      2.00111
     10       4.5042      2.00111
     11       4.8676      1.99945
     12       4.8676      1.99945
     13       5.5848     -0.00072
     14       5.5848     -0.00072
     15       5.5848     -0.00072
     16       5.6748     -0.00006


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


 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
 -5.751   0.000   0.000   0.000   0.000  -0.614   0.000   0.000
  0.000  -5.331   0.000   0.000   0.000   0.000  -0.733   0.000
  0.000   0.000  -5.546   0.000   0.045   0.000   0.000  -0.672
  0.000   0.000   0.000  -5.751   0.000   0.000   0.000   0.000
  0.000   0.000   0.045   0.000  -5.598   0.000   0.000  -0.012
 -0.614   0.000   0.000   0.000   0.000   0.920   0.000   0.000
  0.000  -0.733   0.000   0.000   0.000   0.000   0.955   0.000
  0.000   0.000  -0.672   0.000  -0.012   0.000   0.000   0.936
  0.000   0.000   0.000  -0.614   0.000   0.000   0.000   0.000
  0.000   0.000  -0.012   0.000  -0.657   0.000   0.000   0.002
  0.000   0.000  -0.019   0.000   0.032   0.000   0.000   0.004
  0.000   0.000   0.003   0.000  -0.004   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.122   0.000   0.000   0.000   0.000   0.382   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   2.046   0.000   0.000   0.000   0.000  -0.115   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.452   0.000  -0.290   0.000   0.000   0.369   0.000   0.171   0.010  -0.028   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.122   0.000   0.000   0.000   0.000   0.382   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.290   0.000   1.786   0.000   0.000   0.171   0.000   0.171  -0.017   0.049   0.000   0.000   0.000   0.000
  0.382   0.000   0.000   0.000   0.000   0.170   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.115   0.000   0.000   0.000   0.000   0.077   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.369   0.000   0.171   0.000   0.000   0.270   0.000  -0.108  -0.067   0.044   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.382   0.000   0.000   0.000   0.000   0.170   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.171   0.000   0.171   0.000   0.000  -0.108   0.000   0.395   0.116  -0.076   0.000   0.000   0.000   0.000
  0.000   0.000   0.010   0.000  -0.017   0.000   0.000  -0.067   0.000   0.116   1.300  -0.502   0.000   0.000   0.000   0.000
  0.000   0.000  -0.028   0.000   0.049   0.000   0.000   0.044   0.000  -0.076  -0.502   0.218   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.954089 eV

  energy  without entropy=      -23.980305  energy(sigma->0) =      -23.962828
 
    CHARGE:  cpu time    0.18: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.15: real time    0.15
    STRESS:  cpu time    0.50: real time    0.27
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.05: real time    0.05
    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    -514.42836  -514.42836  -514.42836     0.00000     0.00000     0.00000
  Hartree   148.14162   148.14162   148.14162     0.00000     0.00000     0.00000
  E(xc)    -117.66676  -117.66676  -117.66676     0.00000     0.00000     0.00000
  Local     113.22769   113.22769   113.22769     0.00000     0.00000     0.00000
  n-local  -110.41102  -110.41091  -110.41105    -0.00018    -0.00002     0.00003
  augment   109.66051   109.66053   109.66050    -0.00005    -0.00002     0.00000
  Kinetic   226.04405   226.04411   226.04393     0.00014    -0.00006     0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.28215   -11.28215   -11.28215     0.00000     0.00000     0.00000
  in kB    -392.29840  -392.29840  -392.29840     0.00000     0.00000     0.00000
  external pressure =     -392.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  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
 -----------------------------------------------------------------------------------------------
   0.147E-13 0.242E-12 0.118E-12   -.830E-14 -.214E-14 -.382E-15   0.000E+00 0.000E+00 0.000E+00   -.341E-13 -.224E-13 0.425E-14
   0.235E-12 0.121E-13 -.271E-11   0.411E-14 -.521E-14 -.307E-15   0.000E+00 0.000E+00 0.000E+00   -.343E-13 -.317E-13 0.136E-13
   0.241E-12 -.142E-11 -.161E-11   0.492E-14 0.639E-14 0.192E-14   0.000E+00 0.000E+00 0.000E+00   -.416E-13 -.381E-13 0.437E-13
 -----------------------------------------------------------------------------------------------
   0.490E-12 -.117E-11 -.420E-11   0.733E-15 -.955E-15 0.123E-14   0.000E+00 0.000E+00 0.000E+00   -.110E-12 -.922E-13 0.615E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.79253      1.79253         0.000000      0.000000      0.000000
      1.79253      0.00000      1.79253         0.000000      0.000000      0.000000
      1.79253      1.79253      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.44: real time    0.28


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


  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   10.19: real time    4.51
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       46. kBytes
   wavefun   :      172. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.865
                            User time (sec):       10.707
                          System time (sec):        0.158
                         Elapsed time (sec):        5.029
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16331
                          Major page faults:           33
                 Voluntary context switches:          266
