 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.07  14:25:37
 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  0.000  0.000  0.000-   2 2.89   3 2.89   2 2.89   3 2.89   2 2.89   2 2.89   3 2.89   3 2.89

   2  0.000  0.500  0.500-   1 2.89   3 2.89   1 2.89   1 2.89   3 2.89   1 2.89   3 2.89   3 2.89

   3  0.500  0.000  0.500-   1 2.89   2 2.89   1 2.89   2 2.89   1 2.89   2 2.89   1 2.89   2 2.89

 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0862660000
  
  Lattice vectors:
  
 A1 = (   4.0862660000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0862660000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0862660000)
 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 16 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry D_4h.
 The point group associated with its full space group is O_h .

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

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 16 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry D_4h.
 The point group associated with its full space group is O_h .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 16 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry D_4h.
 The point group associated with its full space group is 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
  0.061181  0.061181  0.061181      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 =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12720
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               3
 NGX,Y,Z   is equivalent  to a cutoff of  11.39, 11.39, 11.39 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.78, 22.78, 22.78 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    25 NGY =   25 NGZ =   25
 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.   6.33  6.33  6.33*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=  -0.382E-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.               =      22.74       153.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.833353  1.574809  9.448938  0.694477
  Thomas-Fermi vector in A             =   1.946563
 
 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 :       68.23
      direct lattice vectors                 reciprocal lattice vectors
     4.086266000  0.000000000  0.000000000     0.244722199  0.000000000  0.000000000
     0.000000000  4.086266000  0.000000000     0.000000000  0.244722199  0.000000000
     0.000000000  0.000000000  4.086266000     0.000000000  0.000000000  0.244722199

  length of vectors
     4.086266000  4.086266000  4.086266000     0.244722199  0.244722199  0.244722199


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      300.55
  volume of cell :       68.23
      direct lattice vectors                 reciprocal lattice vectors
     4.086266000  0.000000000  0.000000000     0.244722199  0.000000000  0.000000000
     0.000000000  4.086266000  0.000000000     0.000000000  0.244722199  0.000000000
     0.000000000  0.000000000  4.086266000     0.000000000  0.000000000  0.244722199

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.06118055  0.06118055  0.06118055       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  2.04313300  2.04313300
   2.04313300  0.00000000  2.04313300
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:    1060

 maximum and minimum number of plane-waves per node :    1060   1060

 maximum number of plane-waves:    1060
 maximal index in each direction: 
   IXMAX=  6   IYMAX=  6   IZMAX=  6
   IXMIN= -6   IYMIN= -6   IZMIN= -6

 NGX is ok and might be reduce to  26
 NGY is ok and might be reduce to  26
 NGZ is ok and might be reduce to  26

 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  45977. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     6192. kBytes
   grid      :     9520. kBytes
   one-center:        9. kBytes
   wavefun   :      138. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 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=   0.434
 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    0.53: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.34: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    0.63

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1055488E+02  (-0.3765066E-01)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1363448 magnetization 

 Broyden mixing:
  rms(total) = 0.15149E+00    rms(broyden)= 0.15149E+00
  rms(prec ) = 0.42888E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -4.94324422
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.49308721
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.47339953
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.55487525 eV

  energy without entropy =      -10.47235239  energy(sigma->0) =      -10.52736763


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.36: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.95: real time    0.61

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5927312E-01  (-0.8301641E-02)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1370475 magnetization 

 Broyden mixing:
  rms(total) = 0.90255E-01    rms(broyden)= 0.90255E-01
  rms(prec ) = 0.24317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4328
  2.4328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -5.21029571
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.39494736
  PAW double counting   =       107.00066773      -10.85176862
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.71250968
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.49560213 eV

  energy without entropy =      -10.41307927  energy(sigma->0) =      -10.46809451


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.43: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.63

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2100490E-01  (-0.1099263E-01)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1383679 magnetization 

 Broyden mixing:
  rms(total) = 0.15666E-01    rms(broyden)= 0.15666E-01
  rms(prec ) = 0.41483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4099
  2.4099  2.4099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -5.60465580
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.23815152
  PAW double counting   =       106.98736604      -10.85296350
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.98557539
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47459723 eV

  energy without entropy =      -10.39207437  energy(sigma->0) =      -10.44708961


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.53: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.66

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3271884E-03  (-0.6867393E-03)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1388845 magnetization 

 Broyden mixing:
  rms(total) = 0.26323E-02    rms(broyden)= 0.26323E-02
  rms(prec ) = 0.10490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9581
  1.1940  2.7492  1.9312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -5.55763757
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20885366
  PAW double counting   =       106.96908721      -10.83728514
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.91153260
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47492442 eV

  energy without entropy =      -10.39240156  energy(sigma->0) =      -10.44741680


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




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


    POTLOK:  cpu time    0.50: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.33: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    0.62

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5178962E-04  (-0.4261267E-04)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1389815 magnetization 

 Broyden mixing:
  rms(total) = 0.13513E-02    rms(broyden)= 0.13513E-02
  rms(prec ) = 0.36856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1579
  0.9774  3.0340  2.5909  2.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -5.58847540
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20420339
  PAW double counting   =       106.97469256      -10.84350490
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.93838636
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47487263 eV

  energy without entropy =      -10.39234977  energy(sigma->0) =      -10.44736501


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




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


    POTLOK:  cpu time    0.53: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.33: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    0.62

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1363577E-04  (-0.3507469E-05)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390045 magnetization 

 Broyden mixing:
  rms(total) = 0.20876E-03    rms(broyden)= 0.20876E-03
  rms(prec ) = 0.54835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9553
  2.9658  2.5729  1.9258  1.0051  1.3072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -5.60036901
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20256109
  PAW double counting   =       106.97503012      -10.84424296
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.94902452
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47488627 eV

  energy without entropy =      -10.39236341  energy(sigma->0) =      -10.44737865


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




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


    POTLOK:  cpu time    0.53: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.21: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.53

 eigenvalue-minimisations  :     8
 total energy-change (2. order) : 0.7334800E-06  (-0.1010787E-06)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390045 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40451817
  -1/2 Hartree   DENC   =        -5.59790472
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20288671
  PAW double counting   =       106.97221170      -10.84126336
  entropy T*S    EENTRO =        -0.08252286
  eigenvalues    EBANDS =         8.94672541
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47488553 eV

  energy without entropy =      -10.39236267  energy(sigma->0) =      -10.44737791


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -75.4584       2 -75.4584       3 -75.4584
 
 
 
 E-fermi :   5.6282     XC(G=0):  -8.9214     alpha+bet :-10.7895
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.9675      2.00000
      2       1.3105      2.00000
      3       1.3105      2.00000
      4       1.9747      2.00000
      5       5.6905      0.50000
      6       5.6905      0.50000
      7       6.7513      0.00000
      8       9.5811      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
  8.653  -0.002   0.000   0.000   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.010   0.000   0.000  -0.018   0.000   0.000
  0.000   0.000   0.000   2.009   0.000   0.000  -0.018   0.000
  0.000   0.000   0.000   0.000   2.010   0.000   0.000  -0.018
  0.000   0.000  -0.018   0.000   0.000  -0.014   0.000   0.000
  0.000   0.000   0.000  -0.018   0.000   0.000  -0.014   0.000
  0.000   0.000   0.000   0.000  -0.018   0.000   0.000  -0.014
 total augmentation occupancy for first ion, spin component:           1
  1.456  -0.362   0.000   0.000   0.000   0.000   0.000   0.000
 -0.362   0.297   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.616   0.000   0.000  -0.102   0.000   0.000
  0.000   0.000   0.000   0.686   0.000   0.000  -0.152   0.000
  0.000   0.000   0.000   0.000   0.616   0.000   0.000  -0.102
  0.000   0.000  -0.102   0.000   0.000   0.021   0.000   0.000
  0.000   0.000   0.000  -0.152   0.000   0.000   0.036   0.000
  0.000   0.000   0.000   0.000  -0.102   0.000   0.000   0.021


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.474886 eV

  energy  without entropy=      -10.392363  energy(sigma->0) =      -10.447378
 
    CHARGE:  cpu time    0.07: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.30: real time    0.16
    FORCOR:  cpu time    0.45: real time    0.45
    FORHAR:  cpu time    0.10: real time    0.10
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.33588    -0.33588    -0.33588
  Ewald     -63.46819   -63.46819   -63.46819     0.00000     0.00000     0.00000
  Hartree     1.86619     1.86619     1.86619     0.00000     0.00000     0.00000
  E(xc)     -24.57339   -24.57339   -24.57339     0.00000     0.00000     0.00000
  Local      -9.85197    -9.85197    -9.85197     0.00000     0.00000     0.00000
  n-local    57.96600    57.96600    57.96600     0.11379     0.11380     0.11381
  augment    -3.64284    -3.64284    -3.64284     0.00000     0.00000     0.00000
  Kinetic    39.85716    39.85716    39.85715    -6.64046    -6.64046    -6.64045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.18293    -2.18293    -2.18293     0.00000     0.00000     0.00000
  in kB     -51.25908   -51.25908   -51.25908     0.00000     0.00000     0.00000
  external pressure =      -51.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       68.23
      direct lattice vectors                 reciprocal lattice vectors
     4.086266000  0.000000000  0.000000000     0.244722199  0.000000000  0.000000000
     0.000000000  4.086266000  0.000000000     0.000000000  0.244722199  0.000000000
     0.000000000  0.000000000  4.086266000     0.000000000  0.000000000  0.244722199

  length of vectors
     4.086266000  4.086266000  4.086266000     0.244722199  0.244722199  0.244722199


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.311E-14 -.620E-15 -.243E-14   -.774E-16 -.262E-15 0.578E-17   0.000E+00 0.000E+00 0.000E+00   -.411E-15 -.238E-15 0.184E-15
   0.168E-14 -.494E-14 -.358E-14   0.584E-15 0.687E-15 -.814E-16   0.000E+00 0.000E+00 0.000E+00   -.369E-15 0.228E-15 -.207E-15
   -.449E-14 -.122E-14 0.633E-13   -.378E-15 -.207E-15 -.784E-16   0.000E+00 0.000E+00 0.000E+00   0.394E-15 -.209E-15 -.184E-15
 -----------------------------------------------------------------------------------------------
   0.302E-15 -.679E-14 0.573E-13   0.128E-15 0.218E-15 -.154E-15   0.000E+00 0.000E+00 0.000E+00   -.387E-15 -.219E-15 -.208E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      2.04313      2.04313         0.000000      0.000000      0.000000
      2.04313      0.00000      2.04313         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.55: real time    0.46


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


  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       =     4.0862660000
  
  Lattice vectors:
  
 A1 = (   4.0862660000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0862660000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0862660000)
 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
  0.061181  0.061181  0.061181      8.000000
 
    WAVPRE:  cpu time    0.06: real time    0.06
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.01
     LOOP+:  cpu time    8.94: real time    5.88
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.53: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.33: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    0.62

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1118530E-03  (-0.1186262E-02)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390294 magnetization 

 Broyden mixing:
  rms(total) = 0.45873E-02    rms(broyden)= 0.45872E-02
  rms(prec ) = 0.14692E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59846121
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20295172
  PAW double counting   =       106.96840057      -10.83731521
  entropy T*S    EENTRO =        -0.08230439
  eigenvalues    EBANDS =         8.94649480
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47499812 eV

  energy without entropy =      -10.39269373  energy(sigma->0) =      -10.44756332


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.67: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    0.69

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6406721E-04  (-0.3427343E-04)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390191 magnetization 

 Broyden mixing:
  rms(total) = 0.16668E-02    rms(broyden)= 0.16668E-02
  rms(prec ) = 0.51875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5018
  1.5018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59864204
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20293331
  PAW double counting   =       106.96863714      -10.83756905
  entropy T*S    EENTRO =        -0.08239853
  eigenvalues    EBANDS =         8.94683270
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47493405 eV

  energy without entropy =      -10.39253553  energy(sigma->0) =      -10.44746788


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.66

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9965362E-05  (-0.4216985E-05)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390183 magnetization 

 Broyden mixing:
  rms(total) = 0.38632E-03    rms(broyden)= 0.38632E-03
  rms(prec ) = 0.83658E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5503
  1.5503  1.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59879638
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20290889
  PAW double counting   =       106.96890967      -10.83785281
  entropy T*S    EENTRO =        -0.08243384
  eigenvalues    EBANDS =         8.94701913
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47492409 eV

  energy without entropy =      -10.39249025  energy(sigma->0) =      -10.44744614


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.64

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5418008E-06  (-0.2044161E-06)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59880175
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20290457
  PAW double counting   =       106.96895539      -10.83790008
  entropy T*S    EENTRO =        -0.08243156
  eigenvalues    EBANDS =         8.94701890
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47492463 eV

  energy without entropy =      -10.39249307  energy(sigma->0) =      -10.44744744


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -75.4581       2 -75.4582       3 -75.4582
 
 
 
 E-fermi :   5.6282     XC(G=0):  -8.9213     alpha+bet :-10.7895
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.9675      2.00000
      2       1.3076      2.00000
      3       1.3135      2.00000
      4       1.9748      2.00000
      5       5.6870      0.52561
      6       5.6941      0.47439
      7       6.7514      0.00000
      8       9.5817      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
  8.653  -0.002   0.000   0.000   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.010   0.000   0.000  -0.018   0.000   0.000
  0.000   0.000   0.000   2.009   0.000   0.000  -0.018   0.000
  0.000   0.000   0.000   0.000   2.010   0.000   0.000  -0.018
  0.000   0.000  -0.018   0.000   0.000  -0.014   0.000   0.000
  0.000   0.000   0.000  -0.018   0.000   0.000  -0.014   0.000
  0.000   0.000   0.000   0.000  -0.018   0.000   0.000  -0.014
 total augmentation occupancy for first ion, spin component:           1
  1.456  -0.362   0.000   0.000   0.004   0.000   0.000  -0.001
 -0.362   0.297   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.616   0.000   0.000  -0.102   0.000   0.000
  0.000   0.000   0.000   0.686   0.000   0.000  -0.152   0.000
  0.004   0.001   0.000   0.000   0.616   0.000   0.000  -0.102
  0.000   0.000  -0.102   0.000   0.000   0.021   0.000   0.000
  0.000   0.000   0.000  -0.152   0.000   0.000   0.036   0.000
 -0.001   0.000   0.000   0.000  -0.102   0.000   0.000   0.021


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.474925 eV

  energy  without entropy=      -10.392493  energy(sigma->0) =      -10.447447
 
    CHARGE:  cpu time    0.11: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.30: real time    0.16
    FORCOR:  cpu time    0.45: real time    0.45
    FORHAR:  cpu time    0.10: real time    0.10
    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    -0.33588    -0.33588    -0.33588
  Ewald     -63.46837   -63.46913   -63.46670     0.00000     0.00000     0.00000
  Hartree     1.86615     1.86612     1.86653     0.00000     0.00000     0.00000
  E(xc)     -24.57374   -24.57372   -24.57380     0.00000     0.00000     0.00000
  Local      -9.85139    -9.85060    -9.85468     0.00000     0.00000     0.00000
  n-local    57.96614    57.96581    57.96689     0.11446     0.11393     0.11390
  augment    -3.64291    -3.64289    -3.64302     0.00000     0.00000     0.00000
  Kinetic    39.85720    39.85613    39.85821    -6.64161    -6.64018    -6.63925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.18281    -2.18415    -2.18246     0.00000     0.00000     0.00000
  in kB     -51.25617   -51.28767   -51.24794     0.00000     0.00000     0.00000
  external pressure =      -51.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       68.23
      direct lattice vectors                 reciprocal lattice vectors
     4.086266000  0.000000000  0.000000000     0.244722199  0.000000000  0.000000000
     0.000000000  4.086266000  0.000000000     0.000000000  0.244722199  0.000000000
     0.000000000  0.000000000  4.086266000     0.000000000  0.000000000  0.244722199

  length of vectors
     4.086266000  4.086266000  4.086266000     0.244722199  0.244722199  0.244722199


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.234E+00 -.638E-15 -.896E-08   -.768E-01 0.128E-15 -.638E-15   -.149E+00 0.000E+00 0.000E+00   -.137E-03 -.323E-15 0.263E-15
   -.185E-01 -.620E-14 -.354E-14   -.851E-01 0.269E-15 0.261E-15   0.795E-01 0.000E+00 0.000E+00   0.582E-04 0.321E-15 -.266E-15
   -.207E+00 -.150E-14 0.627E-13   0.162E+00 -.178E-15 0.223E-15   0.617E-01 0.000E+00 0.000E+00   0.292E-04 -.299E-15 -.275E-15
 -----------------------------------------------------------------------------------------------
   0.830E-02 -.834E-14 -.896E-08   0.139E-15 0.218E-15 -.154E-15   -.817E-02 0.000E+00 0.000E+00   -.497E-04 -.301E-15 -.278E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01000      0.00000      0.00000         0.007820      0.000000      0.000000
      0.00000      2.04313      2.04313        -0.024083      0.000000      0.000000
      2.04313      0.00000      2.04313         0.016263      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000079      0.000000      0.000000
 d Force = 0.3910041E-04[ 0.782E-04, 0.000E+00]  d Energy = 0.3909575E-04 0.466E-08
 d Force =-0.3840305E-03[-0.768E-03,-0.774E-18]  d Ewald  =-0.3840319E-03 0.142E-08


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


    POTLOK:  cpu time    0.52: real time    0.46


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


  FORCES: max atom, RMS     0.007820    0.004515
  FORCE total and by dimension    0.007820    0.007820
 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        1/  2
  Total:               1/  2
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0862660000
  
  Lattice vectors:
  
 A1 = (   4.0862660000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0862660000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0862660000)
 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
  0.061181  0.061181  0.061181      8.000000
 
    WAVPRE:  cpu time    0.06: real time    0.06
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.03
     LOOP+:  cpu time    6.60: real time    4.16
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.53: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.33: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    0.62

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2961985E-03  (-0.5511432E-02)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390138 magnetization 

 Broyden mixing:
  rms(total) = 0.91818E-02    rms(broyden)= 0.91816E-02
  rms(prec ) = 0.29399E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59827241
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20288279
  PAW double counting   =       106.96901444      -10.83796116
  entropy T*S    EENTRO =        -0.08212274
  eigenvalues    EBANDS =         8.94586532
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47522029 eV

  energy without entropy =      -10.39309755  energy(sigma->0) =      -10.44784604


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.53: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    0.65

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2583195E-03  (-0.1359683E-03)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390223 magnetization 

 Broyden mixing:
  rms(total) = 0.33281E-02    rms(broyden)= 0.33281E-02
  rms(prec ) = 0.10364E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4977
  1.4977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59841332
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20288826
  PAW double counting   =       106.96907260      -10.83802043
  entropy T*S    EENTRO =        -0.08236056
  eigenvalues    EBANDS =         8.94650896
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47496197 eV

  energy without entropy =      -10.39260141  energy(sigma->0) =      -10.44750845


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.57: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.66

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3995122E-04  (-0.1683468E-04)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390196 magnetization 

 Broyden mixing:
  rms(total) = 0.76638E-03    rms(broyden)= 0.76638E-03
  rms(prec ) = 0.16561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5456
  1.5456  1.5456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59872535
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20288497
  PAW double counting   =       106.96902242      -10.83797279
  entropy T*S    EENTRO =        -0.08243586
  eigenvalues    EBANDS =         8.94693549
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47492202 eV

  energy without entropy =      -10.39248616  energy(sigma->0) =      -10.44744340


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.70: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.70

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2114539E-05  (-0.7803532E-06)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390187 magnetization 

 Broyden mixing:
  rms(total) = 0.40584E-03    rms(broyden)= 0.40584E-03
  rms(prec ) = 0.85280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7689
  1.1437  1.4050  2.7581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59875930
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20289457
  PAW double counting   =       106.96899662      -10.83794509
  entropy T*S    EENTRO =        -0.08243151
  eigenvalues    EBANDS =         8.94697068
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47492413 eV

  energy without entropy =      -10.39249262  energy(sigma->0) =      -10.44744696


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




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


    POTLOK:  cpu time    0.50: real time    0.44
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.33: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.56

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6778995E-06  (-0.5314140E-07)
 number of electron    8.9999999 magnetization 
 augmentation part    -0.1390187 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.33588085
  Ewald energy   TEWEN  =      -190.40413414
  -1/2 Hartree   DENC   =        -5.59880791
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -80.20290161
  PAW double counting   =       106.96901553      -10.83796271
  entropy T*S    EENTRO =        -0.08243164
  eigenvalues    EBANDS =         8.94702450
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47492481 eV

  energy without entropy =      -10.39249317  energy(sigma->0) =      -10.44744760


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -75.4581       2 -75.4582       3 -75.4582
 
 
 
 E-fermi :   5.6282     XC(G=0):  -8.9213     alpha+bet :-10.7895
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.9675      2.00000
      2       1.3076      2.00000
      3       1.3135      2.00000
      4       1.9748      2.00000
      5       5.6870      0.52560
      6       5.6941      0.47440
      7       6.7514      0.00000
      8       9.5807      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
  8.653  -0.002   0.000   0.000   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.010   0.000   0.000  -0.018   0.000   0.000
  0.000   0.000   0.000   2.009   0.000   0.000  -0.018   0.000
  0.000   0.000   0.000   0.000   2.010   0.000   0.000  -0.018
  0.000   0.000  -0.018   0.000   0.000  -0.014   0.000   0.000
  0.000   0.000   0.000  -0.018   0.000   0.000  -0.014   0.000
  0.000   0.000   0.000   0.000  -0.018   0.000   0.000  -0.014
 total augmentation occupancy for first ion, spin component:           1
  1.456  -0.362   0.000   0.000  -0.004   0.000   0.000   0.002
 -0.362   0.297   0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000   0.616   0.000   0.000  -0.102   0.000   0.000
  0.000   0.000   0.000   0.686   0.000   0.000  -0.152   0.000
 -0.004  -0.001   0.000   0.000   0.616   0.000   0.000  -0.102
  0.000   0.000  -0.102   0.000   0.000   0.021   0.000   0.000
  0.000   0.000   0.000  -0.152   0.000   0.000   0.036   0.000
  0.002   0.000   0.000   0.000  -0.102   0.000   0.000   0.021


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.474925 eV

  energy  without entropy=      -10.392493  energy(sigma->0) =      -10.447448
 
    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.31: real time    0.16
    FORCOR:  cpu time    0.45: real time    0.45
    FORHAR:  cpu time    0.10: real time    0.10
    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    -0.33588    -0.33588    -0.33588
  Ewald     -63.46837   -63.46913   -63.46670     0.00000     0.00000     0.00000
  Hartree     1.86614     1.86611     1.86653     0.00000     0.00000     0.00000
  E(xc)     -24.57374   -24.57371   -24.57380     0.00000     0.00000     0.00000
  Local      -9.85137    -9.85057    -9.85469     0.00000     0.00000     0.00000
  n-local    57.96613    57.96579    57.96689     0.11446     0.11393     0.11391
  augment    -3.64291    -3.64289    -3.64303     0.00000     0.00000     0.00000
  Kinetic    39.85720    39.85610    39.85822    -6.64164    -6.64019    -6.63922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.18281    -2.18416    -2.18247     0.00000     0.00000     0.00000
  in kB     -51.25620   -51.28799   -51.24818     0.00000     0.00000     0.00000
  external pressure =      -51.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       68.23
      direct lattice vectors                 reciprocal lattice vectors
     4.086266000  0.000000000  0.000000000     0.244722199  0.000000000  0.000000000
     0.000000000  4.086266000  0.000000000     0.000000000  0.244722199  0.000000000
     0.000000000  0.000000000  4.086266000     0.000000000  0.000000000  0.244722199

  length of vectors
     4.086266000  4.086266000  4.086266000     0.244722199  0.244722199  0.244722199


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.233E+00 -.129E-14 0.896E-08   0.768E-01 0.143E-15 -.508E-15   0.149E+00 0.000E+00 0.000E+00   -.133E-03 -.934E-16 0.201E-16
   0.184E-01 -.619E-14 -.341E-14   0.851E-01 0.260E-15 0.260E-15   -.791E-01 0.000E+00 0.000E+00   -.178E-03 0.869E-16 -.435E-16
   0.206E+00 -.174E-14 0.628E-13   -.162E+00 -.184E-15 0.937E-16   -.608E-01 0.000E+00 0.000E+00   0.237E-03 -.106E-15 -.575E-16
 -----------------------------------------------------------------------------------------------
   -.899E-02 -.923E-14 0.896E-08   0.139E-15 0.218E-15 -.154E-15   0.910E-02 0.000E+00 0.000E+00   -.742E-04 -.112E-15 -.810E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.01000      0.00000      0.00000        -0.007815      0.000000      0.000000
      0.00000      2.04313      2.04313         0.024149      0.000000      0.000000
      2.04313      0.00000      2.04313        -0.016334      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000038      0.000000      0.000000
 d Force =-0.5038652E-07[ 0.156E-03,-0.156E-03]  d Energy = 0.1784261E-06-0.229E-06
 d Force = 0.1105886E-16[-0.154E-02, 0.154E-02]  d Ewald  = 0.2842171E-13-0.284E-13


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


    POTLOK:  cpu time    0.55: real time    0.46


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


  FORCES: max atom, RMS     0.007815    0.004512
  FORCE total and by dimension    0.007815    0.007815
 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        2/  2
  Total:               2/  2
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X 
  1X     0.781756
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f/i=    2.661027 THz    16.719728 2PiTHz   88.762316 cm-1    11.005129 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     1.000000           0           0  
      0.000000  2.043133  2.043133            0           0           0  
      2.043133  0.000000  2.043133            0           0           0  
 
 Finite differences POTIM=  1.000000000000000E-002
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0862660000
  
  Lattice vectors:
  
 A1 = (   4.0862660000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0862660000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0862660000)
 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 16 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry D_4h.
 The point group associated with its full space group is O_h .

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

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 16 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry D_4h.
 The point group associated with its full space group is O_h .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 16 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry D_4h.
 The point group associated with its full space group is 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
  0.061181  0.061181  0.061181      8.000000
 
     LOOP+:  cpu time    7.34: real time    4.67
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  45977. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     6192. kBytes
   grid      :     9520. kBytes
   one-center:        9. kBytes
   wavefun   :      138. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       23.458
                            User time (sec):       23.234
                          System time (sec):        0.224
                         Elapsed time (sec):       15.136
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        52422
                          Major page faults:            0
                 Voluntary context switches:          435
