 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.21  16:13:16
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Al 05Jan2001                   
 POTCAR:   PAW_GGA Al 05Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = 91                                                                  
   EATOM  =    53.6910 eV,    3.9462 Ry                                         
                                                                                
   TITEL  = PAW_GGA Al 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.437; ENMIN  =  180.327 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.017                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    core radius for depl-charge                             
   QCUT   =   -4.204; QGAM   =    8.408    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1  1.000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 PAW_GGA Al 05Jan2001                   :
 energy of atom  1       EATOM=  -53.6910
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Al3                                     
  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 Dynamics algorithm
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000-   2 2.47   3 2.47   2 2.47   3 2.47   3 2.47   3 2.47   2 2.47   2 2.47

   2  0.000  0.500  0.500-   1 2.47   3 2.47   1 2.47   3 2.47   1 2.47   3 2.47   1 2.47   3 2.47

   3  0.500  0.000  0.500-   1 2.47   2 2.47   1 2.47   1 2.47   2 2.47   1 2.47   2 2.47   2 2.47

 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns:
 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 .

Analysis of constrained symmetry for selective dynamics:

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

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      8.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      8 k-points in 1st BZ
 the following      8 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.250000  0.250000  0.250000       1
 -0.250000 -0.250000 -0.250000       1
 -0.250000  0.250000  0.250000       1
  0.250000 -0.250000 -0.250000       1
 -0.250000 -0.250000  0.250000       1
  0.250000  0.250000 -0.250000       1
  0.250000 -0.250000  0.250000       1
 -0.250000  0.250000 -0.250000       1


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12747
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3
 NGX,Y,Z   is equivalent  to a cutoff of  11.40, 11.40, 11.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.80, 22.80, 22.80 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    22 NGY =   22 NGZ =   22
 SYSTEM =  unknown system                          
 POSCAR =  Al3                                     

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

 Electronic Relaxation 1
   ENCUT  =  360.7 eV  26.51 Ry    5.15 a.u.   5.42  5.42  5.42*2*pi/ulx,y,z
   ENINI  =  360.7     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   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-04   stopping-criterion for IOM
   NSW    =     73    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0100    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.280E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =       9.0000    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.29        96.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.972944  1.838597 12.879534  0.946619
  Thomas-Fermi vector in A             =   2.103283
 
 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



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


 finite differences
   using selective dynamics as specified on POSCAR
 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            3
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors

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


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


 k-point  1 :  0.25000.25000.2500  plane waves:     675

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

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

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

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


 total amount of memory used by VASP on root node  40107. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       75. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :       89. 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    9.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        12149 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.64: real time    0.50
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.35: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    0.72

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8925459E+01  (-0.7638445E-01)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1263845 magnetization 

 Broyden mixing:
  rms(total) = 0.21054E+00    rms(broyden)= 0.21054E+00
  rms(prec ) = 0.65982E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -2.67604008
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.29240780
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        37.72719496
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.92545902 eV

  energy without entropy =       -8.84293615  energy(sigma->0) =       -8.89795139


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




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


    POTLOK:  cpu time    0.28: real time    0.28
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.39

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1691381E+00  (-0.2345989E-01)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1248372 magnetization 

 Broyden mixing:
  rms(total) = 0.11826E+00    rms(broyden)= 0.11826E+00
  rms(prec ) = 0.33753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1914
  2.1914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -3.36612057
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.08078251
  PAW double counting   =       109.61045363      -13.58167071
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        38.50582986
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.75632090 eV

  energy without entropy =       -8.67379804  energy(sigma->0) =       -8.72881328


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5041896E-01  (-0.1903919E-01)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1244188 magnetization 

 Broyden mixing:
  rms(total) = 0.28553E-01    rms(broyden)= 0.28553E-01
  rms(prec ) = 0.69715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2859
  1.9247  2.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -4.15711850
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.80877266
  PAW double counting   =       112.85405197      -16.99327563
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        39.24324348
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70590194 eV

  energy without entropy =       -8.62337908  energy(sigma->0) =       -8.67839432


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




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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.04: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2872021E-03  (-0.6458305E-03)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1251527 magnetization 

 Broyden mixing:
  rms(total) = 0.25392E-02    rms(broyden)= 0.25392E-02
  rms(prec ) = 0.96806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9045
  2.7341  1.2545  1.7248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -4.21071462
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71736994
  PAW double counting   =       113.61383219      -17.79727643
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        39.24994465
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70561474 eV

  energy without entropy =       -8.62309187  energy(sigma->0) =       -8.67810712


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




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


    POTLOK:  cpu time    0.38: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.41

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2573644E-04  (-0.3756370E-04)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253447 magnetization 

 Broyden mixing:
  rms(total) = 0.12875E-02    rms(broyden)= 0.12875E-02
  rms(prec ) = 0.26235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0180
  1.0009  2.8498  2.4407  1.7804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -4.23691575
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71346740
  PAW double counting   =       113.59928446      -17.78240303
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        39.27194332
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70558900 eV

  energy without entropy =       -8.62306614  energy(sigma->0) =       -8.67808138


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1179020E-04  (-0.1080593E-05)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253468 magnetization 

 Broyden mixing:
  rms(total) = 0.12755E-03    rms(broyden)= 0.12755E-03
  rms(prec ) = 0.31750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8383
  2.8159  2.5776  1.7845  1.0066  1.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -4.23870475
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71391937
  PAW double counting   =       113.47335505      -17.65110633
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        39.26882879
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70557721 eV

  energy without entropy =       -8.62305435  energy(sigma->0) =       -8.67806959


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.37

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7700109E-07  (-0.2490394E-07)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29814539
  -1/2 Hartree   DENC   =        -4.23890769
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71422599
  PAW double counting   =       113.47109649      -17.64873128
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =        39.26922194
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70557713 eV

  energy without entropy =       -8.62305427  energy(sigma->0) =       -8.67806951


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3748       2 -70.3748       3 -70.3748
 
 
 
 E-fermi :  10.4597     XC(G=0): -10.5922     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8426      2.00000
      2       4.9144      2.00000
      3       5.1509      2.00000
      4       5.1509      2.00000
      5      10.5220      0.50000
      6      10.5220      0.50000
      7      11.4215      0.00000
      8      16.2848      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.517  -0.009   0.000   0.000   0.000   0.000   0.000   0.000
 -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.034   0.000   0.000  -0.033   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000  -0.033   0.000
  0.000   0.000   0.000   0.000   2.034   0.000   0.000  -0.033
  0.000   0.000  -0.033   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.033   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.033   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.450  -0.813   0.000   0.000   0.000   0.000   0.000   0.000
 -0.813   0.849   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.977   0.000   0.000  -0.208   0.000   0.000
  0.000   0.000   0.000   1.086   0.000   0.000  -0.295   0.000
  0.000   0.000   0.000   0.000   0.977   0.000   0.000  -0.208
  0.000   0.000  -0.208   0.000   0.000   0.054   0.000   0.000
  0.000   0.000   0.000  -0.295   0.000   0.000   0.088   0.000
  0.000   0.000   0.000   0.000  -0.208   0.000   0.000   0.054


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.705577 eV

  energy  without entropy=       -8.623054  energy(sigma->0) =       -8.678070
 
    CHARGE:  cpu time    0.12: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.34: real time    0.13
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.05: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.09941   -74.09941   -74.09941     0.00000     0.00000     0.00000
  Hartree     1.41298     1.41298     1.41298     0.00000     0.00000     0.00000
  E(xc)     -28.31996   -28.31996   -28.31996     0.00000     0.00000     0.00000
  Local      -4.61716    -4.61716    -4.61716     0.00000     0.00000     0.00000
  n-local    68.87339    68.87339    68.87339     0.84197     0.84197     0.84197
  augment    -3.24594    -3.24594    -3.24594     0.00000     0.00000     0.00000
  Kinetic    52.46318    52.46317    52.46318    -9.41589    -9.41589    -9.41589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.93256    11.93256    11.93256     0.00000     0.00000     0.00000
  in kB     445.90277   445.90277   445.90277     0.00000     0.00000     0.00000
  external pressure =      445.90 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.814E-14 -.221E-13 0.939E-13   0.345E-16 0.121E-14 0.158E-15   0.000E+00 0.000E+00 0.000E+00   -.169E-15 -.339E-15 0.424E-15
   -.383E-14 -.727E-14 -.291E-15   -.163E-14 0.578E-15 -.114E-15   0.000E+00 0.000E+00 0.000E+00   0.160E-15 -.332E-15 -.379E-15
   -.890E-14 -.337E-14 -.563E-13   0.152E-14 -.184E-14 -.850E-16   0.000E+00 0.000E+00 0.000E+00   -.126E-15 0.334E-15 -.378E-15
 -----------------------------------------------------------------------------------------------
   -.209E-13 -.328E-13 0.373E-13   -.741E-16 -.514E-16 -.408E-16   0.000E+00 0.000E+00 0.000E+00   -.135E-15 -.337E-15 -.333E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.75000      1.75000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.75000      1.75000         0.000000      0.000000      0.000000
      1.75000      0.00000      1.75000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.42: real time    0.27


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 Finite differences:
   Step               POTIM =   1.000000000000000E-002
   Degrees of freedom DOF   =            1
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns:
 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  4 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.

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

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 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.

Analysis of constrained symmetry for selective dynamics:

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


The constrained configuration has the point symmetry C_2v.
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      8.000000
 
    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
     LOOP+:  cpu time    7.34: real time    3.97
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.42: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       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    0.78: real time    0.36

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2772454E-03  (-0.1476072E-02)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253470 magnetization 

 Broyden mixing:
  rms(total) = 0.55591E-02    rms(broyden)= 0.55590E-02
  rms(prec ) = 0.18567E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23887557
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71427991
  PAW double counting   =       113.48215048      -17.66026933
  entropy T*S    EENTRO =        -0.08239532
  eigenvalues    EBANDS =        39.26926628
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70529996 eV

  energy without entropy =       -8.62290465  energy(sigma->0) =       -8.67783486


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: 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    0.01
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.41

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8688750E-04  (-0.4383548E-04)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253428 magnetization 

 Broyden mixing:
  rms(total) = 0.18314E-02    rms(broyden)= 0.18314E-02
  rms(prec ) = 0.59480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4193
  1.4193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23902827
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71426100
  PAW double counting   =       113.48243574      -17.66056913
  entropy T*S    EENTRO =        -0.08246409
  eigenvalues    EBANDS =        39.26957026
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70521308 eV

  energy without entropy =       -8.62274899  energy(sigma->0) =       -8.67772505


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.27: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.12: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.75: real time    0.38

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1031237E-04  (-0.5870338E-05)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253418 magnetization 

 Broyden mixing:
  rms(total) = 0.44832E-03    rms(broyden)= 0.44832E-03
  rms(prec ) = 0.10122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5376
  1.3379  1.7373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23917081
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71424253
  PAW double counting   =       113.48253996      -17.66067787
  entropy T*S    EENTRO =        -0.08248140
  eigenvalues    EBANDS =        39.26972648
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70520276 eV

  energy without entropy =       -8.62272137  energy(sigma->0) =       -8.67770896


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




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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.37

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5625230E-06  (-0.2567660E-06)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23917869
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71423905
  PAW double counting   =       113.48251760      -17.66065396
  entropy T*S    EENTRO =        -0.08247967
  eigenvalues    EBANDS =        39.26972703
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70520333 eV

  energy without entropy =       -8.62272366  energy(sigma->0) =       -8.67771010


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3743       2 -70.3743       3 -70.3743
 
 
 
 E-fermi :  10.4598     XC(G=0): -10.5922     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8425      2.00000
      2       4.9144      2.00000
      3       5.1509      2.00000
      4       5.1510      2.00000
      5      10.5197      0.51761
      6      10.5246      0.48239
      7      11.4215      0.00000
      8      16.2846      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.517  -0.009   0.000   0.000   0.000   0.000   0.000   0.000
 -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.034   0.000   0.000  -0.033   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000  -0.033   0.000
  0.000   0.000   0.000   0.000   2.034   0.000   0.000  -0.033
  0.000   0.000  -0.033   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.033   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.033   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.450  -0.813   0.006   0.000   0.000  -0.002   0.000   0.000
 -0.813   0.849  -0.002   0.000   0.000   0.001   0.000   0.000
  0.006  -0.002   0.977   0.000   0.000  -0.208   0.000   0.000
  0.000   0.000   0.000   1.086   0.000   0.000  -0.295   0.000
  0.000   0.000   0.000   0.000   0.977   0.000   0.000  -0.208
 -0.002   0.001  -0.208   0.000   0.000   0.054   0.000   0.000
  0.000   0.000   0.000  -0.295   0.000   0.000   0.088   0.000
  0.000   0.000   0.000   0.000  -0.208   0.000   0.000   0.054


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.705203 eV

  energy  without entropy=       -8.622724  energy(sigma->0) =       -8.677710
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.33: real time    0.13
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.10089   -74.09969   -74.09703     0.00000     0.00000     0.00000
  Hartree     1.41300     1.41301     1.41318     0.00000     0.00000     0.00000
  E(xc)     -28.32004   -28.32010   -28.32021     0.00000     0.00000     0.00000
  Local      -4.61604    -4.61665    -4.62016     0.00000     0.00000     0.00000
  n-local    68.87355    68.87416    68.87543     0.84297     0.84214     0.84205
  augment    -3.24590    -3.24593    -3.24610     0.00000     0.00000     0.00000
  Kinetic    52.46183    52.46339    52.46488    -9.41781    -9.41414    -9.41536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.93098    11.93368    11.93547     0.00000     0.00000     0.00000
  in kB     445.84356   445.94436   446.01147     0.00000     0.00000     0.00000
  external pressure =      445.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.600E-14 0.272E+00 0.737E-08   0.391E-14 -.122E+00 -.957E-15   0.000E+00 -.225E+00 0.000E+00   -.632E-15 -.630E-04 0.493E-15
   -.389E-14 0.555E-01 0.637E-15   -.542E-14 -.135E+00 0.540E-15   0.000E+00 0.590E-01 0.000E+00   0.651E-15 0.667E-04 -.478E-15
   -.693E-14 -.318E+00 -.794E-13   0.143E-14 0.258E+00 0.377E-15   0.000E+00 0.156E+00 0.000E+00   -.654E-15 -.162E-03 -.563E-15
 -----------------------------------------------------------------------------------------------
   -.168E-13 0.976E-02 0.737E-08   -.741E-16 0.000E+00 -.408E-16   0.000E+00 -.969E-02 0.000E+00   -.635E-15 -.158E-03 -.548E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.75000      1.76000      0.00000         0.000000     -0.074957      0.000000
      0.00000      1.75000      1.75000         0.000000     -0.020719      0.000000
      1.75000      0.00000      1.75000         0.000000      0.095676      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000085      0.000000
 d Force =-0.3747868E-03[-0.750E-03, 0.000E+00]  d Energy =-0.3738058E-03-0.981E-06
 d Force =-0.6111394E-03[-0.122E-02, 0.121E-16]  d Ewald  =-0.6111425E-03 0.310E-08


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


    POTLOK:  cpu time    0.40: real time    0.27


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


  FORCES: max atom, RMS     0.074957    0.043277
  FORCE total and by dimension    0.074957    0.074957
 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        1/  2
  Total:               1/  2
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns:
 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  4 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.

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

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 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.

Analysis of constrained symmetry for selective dynamics:

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


The constrained configuration has the point symmetry C_2v.
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      8.000000
 
    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
     LOOP+:  cpu time    4.59: real time    2.53
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.42: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3887725E-03  (-0.6324030E-02)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253512 magnetization 

 Broyden mixing:
  rms(total) = 0.11121E-01    rms(broyden)= 0.11121E-01
  rms(prec ) = 0.37144E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23863641
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71424966
  PAW double counting   =       113.48248584      -17.66062040
  entropy T*S    EENTRO =        -0.08226644
  eigenvalues    EBANDS =        39.26859213
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70559154 eV

  energy without entropy =       -8.62332509  energy(sigma->0) =       -8.67816939


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: 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    0.01
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.41

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3492707E-03  (-0.1743508E-03)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253433 magnetization 

 Broyden mixing:
  rms(total) = 0.36628E-02    rms(broyden)= 0.36628E-02
  rms(prec ) = 0.11908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4200
  1.4200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23885472
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71424894
  PAW double counting   =       113.48274931      -17.66090152
  entropy T*S    EENTRO =        -0.08244600
  eigenvalues    EBANDS =        39.26935620
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70524227 eV

  energy without entropy =       -8.62279627  energy(sigma->0) =       -8.67776027


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.19: real time    0.06
       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    0.37

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4177152E-04  (-0.2334248E-04)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253421 magnetization 

 Broyden mixing:
  rms(total) = 0.89807E-03    rms(broyden)= 0.89806E-03
  rms(prec ) = 0.20314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5449
  1.3389  1.7508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23916173
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71423101
  PAW double counting   =       113.48276534      -17.66091576
  entropy T*S    EENTRO =        -0.08248311
  eigenvalues    EBANDS =        39.26972238
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70520049 eV

  energy without entropy =       -8.62271738  energy(sigma->0) =       -8.67770612


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




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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: 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    0.01
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.41

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2451239E-05  (-0.1238881E-05)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253422 magnetization 

 Broyden mixing:
  rms(total) = 0.45659E-03    rms(broyden)= 0.45659E-03
  rms(prec ) = 0.99685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7435
  2.6494  1.2905  1.2905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23917859
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71423308
  PAW double counting   =       113.48259471      -17.66073591
  entropy T*S    EENTRO =        -0.08247965
  eigenvalues    EBANDS =        39.26972618
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70520295 eV

  energy without entropy =       -8.62272330  energy(sigma->0) =       -8.67770973


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.27: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5151416E-06  (-0.3563834E-07)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1253422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -222.29753425
  -1/2 Hartree   DENC   =        -4.23919320
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.71423477
  PAW double counting   =       113.48247847      -17.66061279
  entropy T*S    EENTRO =        -0.08247982
  eigenvalues    EBANDS =        39.26973523
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -8.70520346 eV

  energy without entropy =       -8.62272364  energy(sigma->0) =       -8.67771019


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3743       2 -70.3743       3 -70.3743
 
 
 
 E-fermi :  10.4598     XC(G=0): -10.5922     alpha+bet :-17.1703
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.8425      2.00000
      2       4.9144      2.00000
      3       5.1509      2.00000
      4       5.1510      2.00000
      5      10.5197      0.51758
      6      10.5246      0.48242
      7      11.4215      0.00000
      8      16.2846      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.517  -0.009   0.000   0.000   0.000   0.000   0.000   0.000
 -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.034   0.000   0.000  -0.033   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000  -0.033   0.000
  0.000   0.000   0.000   0.000   2.034   0.000   0.000  -0.033
  0.000   0.000  -0.033   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.033   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.033   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.450  -0.813  -0.006   0.000   0.000   0.002   0.000   0.000
 -0.813   0.849   0.001   0.000   0.000  -0.001   0.000   0.000
 -0.006   0.001   0.977   0.000   0.000  -0.208   0.000   0.000
  0.000   0.000   0.000   1.086   0.000   0.000  -0.295   0.000
  0.000   0.000   0.000   0.000   0.977   0.000   0.000  -0.208
  0.002  -0.001  -0.208   0.000   0.000   0.054   0.000   0.000
  0.000   0.000   0.000  -0.295   0.000   0.000   0.088   0.000
  0.000   0.000   0.000   0.000  -0.208   0.000   0.000   0.054


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.705203 eV

  energy  without entropy=       -8.622724  energy(sigma->0) =       -8.677710
 
    CHARGE:  cpu time    0.11: real time    0.03
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.34: real time    0.13
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.10089   -74.09969   -74.09703     0.00000     0.00000     0.00000
  Hartree     1.41299     1.41301     1.41318     0.00000     0.00000     0.00000
  E(xc)     -28.32004   -28.32010   -28.32022     0.00000     0.00000     0.00000
  Local      -4.61603    -4.61663    -4.62018     0.00000     0.00000     0.00000
  n-local    68.87354    68.87415    68.87542     0.84298     0.84214     0.84204
  augment    -3.24590    -3.24593    -3.24610     0.00000     0.00000     0.00000
  Kinetic    52.46183    52.46335    52.46491    -9.41787    -9.41415    -9.41529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.93098    11.93364    11.93548     0.00000     0.00000     0.00000
  in kB     445.84374   445.94312   446.01162     0.00000     0.00000     0.00000
  external pressure =      445.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.803E-14 -.271E+00 -.737E-08   -.286E-14 0.122E+00 -.836E-15   0.000E+00 0.224E+00 0.000E+00   -.148E-15 -.112E-03 0.494E-15
   -.309E-14 -.562E-01 0.949E-15   0.127E-14 0.135E+00 0.535E-15   0.000E+00 -.583E-01 0.000E+00   0.110E-15 -.110E-03 -.443E-15
   -.797E-14 0.317E+00 -.524E-13   0.151E-14 -.258E+00 0.261E-15   0.000E+00 -.155E+00 0.000E+00   -.140E-15 0.155E-03 -.420E-15
 -----------------------------------------------------------------------------------------------
   -.191E-13 -.106E-01 -.737E-08   -.741E-16 0.000E+00 -.408E-16   0.000E+00 0.107E-01 0.000E+00   -.179E-15 -.674E-04 -.369E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.75000      1.74000      0.00000         0.000000      0.074939      0.000000
      0.00000      1.75000      1.75000         0.000000      0.020775      0.000000
      1.75000      0.00000      1.75000         0.000000     -0.095714      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000039      0.000000
 d Force = 0.1835996E-06[-0.150E-02, 0.150E-02]  d Energy = 0.1341835E-06 0.494E-07
 d Force =-0.1496199E-16[-0.244E-02, 0.244E-02]  d Ewald  = 0.0000000E+00 0.000E+00


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


    POTLOK:  cpu time    0.43: real time    0.27


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


  FORCES: max atom, RMS     0.074939    0.043266
  FORCE total and by dimension    0.074939    0.074939
 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        2/  2
  Total:               2/  2
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1Y 
  1Y    -7.494818
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =    8.239374 THz    51.769512 2PiTHz  274.835919 cm-1    34.075323 meV
             X         Y         Z           dx          dy          dz
      1.750000  1.750000  0.000000            0    1.000000           0  
      0.000000  1.750000  1.750000            0           0           0  
      1.750000  0.000000  1.750000            0           0           0  
 
 Finite differences POTIM=  1.000000000000000E-002
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns:
 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 .

Analysis of constrained symmetry for selective dynamics:

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

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      8.000000
 
     LOOP+:  cpu time    5.33: real time    2.86
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40107. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       75. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :       89. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       18.089
                            User time (sec):       17.808
                          System time (sec):        0.281
                         Elapsed time (sec):        9.924
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        32759
                          Major page faults:            0
                 Voluntary context switches:           82
