 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.21  16:35:04
 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  0.250  0.250  0.000-   2 2.24   3 2.24   2 2.24   3 2.24   2 3.22   2 3.22   3 3.22   3 3.22
                             2 3.22   2 3.22   3 3.22   3 3.22
   2  0.968  0.532  0.500-   3 2.16   1 2.24   1 2.24   3 2.50   3 2.50   3 2.79   1 3.22   1 3.22
                             1 3.22   1 3.22
   3  0.532  0.968  0.500-   2 2.16   1 2.24   1 2.24   2 2.50   2 2.50   2 2.79   1 3.22   1 3.22
                             1 3.22   1 3.22
 
  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  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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

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

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


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

Analysis of constrained symmetry for selective dynamics:

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


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

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      4.000000
 -0.071429  0.071429  0.071429      4.000000
 
 
 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       2
  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       2
  0.250000 -0.250000 -0.250000       2
  0.250000 -0.250000  0.250000       2


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   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 =      0    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


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.07142857  0.07142857  0.07142857       0.500
  -0.07142857  0.07142857  0.07142857       0.500
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       0.500
  -0.25000000  0.25000000  0.25000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.00000000
   0.96804500  0.53195500  0.50000000
   0.53195500  0.96804500  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.87500000  0.87500000  0.00000000
   3.38815750  1.86184250  1.75000000
   1.86184250  3.38815750  1.75000000
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:     675
 k-point  2 :  -.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  40239. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :      178. 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        12200 (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    0.66: real time    0.48
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.42: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    0.62

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9286539E+01  (-0.2963142E+03)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -1.89687496
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37756469
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.00579849
  eigenvalues    EBANDS =        54.77815264
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =         9.28653853 eV

  energy without entropy =        9.28074004  energy(sigma->0) =        9.28460570


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




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


     EDDAV:  cpu time    0.53: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.53: real time    0.13

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1648641E+02  (-0.1648644E+02)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -1.89687496
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37756469
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.00641289
  eigenvalues    EBANDS =        38.29112771
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.19987201 eV

  energy without entropy =       -7.20628489  energy(sigma->0) =       -7.20200963


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




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


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

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1938799E+00  (-0.1939891E+00)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -1.89687496
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37756469
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.00868994
  eigenvalues    EBANDS =        38.09497074
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.39375192 eV

  energy without entropy =       -7.40244186  energy(sigma->0) =       -7.39664857


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




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


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

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1883328E-03  (-0.1889172E-03)
 number of electron    9.0000000 magnetization 
 augmentation part     9.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -1.89687496
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37756469
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.00888834
  eigenvalues    EBANDS =        38.09458401
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.39394025 eV

  energy without entropy =       -7.40282859  energy(sigma->0) =       -7.39690303


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




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


     EDDAV:  cpu time    0.68: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.22

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2185416E-06  (-0.2184617E-06)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1398437 magnetization 

 Broyden mixing:
  rms(total) = 0.27846E+00    rms(broyden)= 0.27845E+00
  rms(prec ) = 0.78708E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -1.89687496
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.37756469
  PAW double counting   =       106.97730018      -10.81747568
  entropy T*S    EENTRO =         0.00888835
  eigenvalues    EBANDS =        38.09458378
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.39394047 eV

  energy without entropy =       -7.40282882  energy(sigma->0) =       -7.39690325


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




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


    POTLOK:  cpu time    0.27: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.72: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.50

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.2175400E+00  (-0.2181870E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1385552 magnetization 

 Broyden mixing:
  rms(total) = 0.16209E+00    rms(broyden)= 0.16209E+00
  rms(prec ) = 0.43199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3271
  2.3271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -2.61233891
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -78.16117498
  PAW double counting   =       110.82573637      -14.84979105
  entropy T*S    EENTRO =         0.01493201
  eigenvalues    EBANDS =        38.98903351
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.17640050 eV

  energy without entropy =       -7.19133250  energy(sigma->0) =       -7.18137783


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




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


    POTLOK:  cpu time    0.29: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.65: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.48

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.8413356E-01  (-0.2169208E-01)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1382272 magnetization 

 Broyden mixing:
  rms(total) = 0.29154E-01    rms(broyden)= 0.29154E-01
  rms(prec ) = 0.77684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0992
  2.4310  1.7674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -3.61549750
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.84148495
  PAW double counting   =       116.13375150      -20.41735048
  entropy T*S    EENTRO =         0.02486573
  eigenvalues    EBANDS =        40.00624621
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09226693 eV

  energy without entropy =       -7.11713266  energy(sigma->0) =       -7.10055551


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




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


    POTLOK:  cpu time    0.34: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.42

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1122015E-02  (-0.1220827E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1387978 magnetization 

 Broyden mixing:
  rms(total) = 0.51701E-02    rms(broyden)= 0.51700E-02
  rms(prec ) = 0.14405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0417
  2.5991  1.7630  1.7630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -3.67529130
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.77813896
  PAW double counting   =       116.70345112      -21.01906428
  entropy T*S    EENTRO =         0.02371456
  eigenvalues    EBANDS =        40.03698139
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09114492 eV

  energy without entropy =       -7.11485948  energy(sigma->0) =       -7.09904977


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




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


    POTLOK:  cpu time    0.38: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.50

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.8832046E-05  (-0.4768879E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390007 magnetization 

 Broyden mixing:
  rms(total) = 0.16946E-02    rms(broyden)= 0.16946E-02
  rms(prec ) = 0.50223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8673
  2.6499  0.9985  2.1879  1.6328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -3.69756179
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76565048
  PAW double counting   =       116.70748602      -21.02480659
  entropy T*S    EENTRO =         0.02399137
  eigenvalues    EBANDS =        40.04820284
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09113609 eV

  energy without entropy =       -7.11512745  energy(sigma->0) =       -7.09913321


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    0.44

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1368818E-04  (-0.3916963E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390337 magnetization 

 Broyden mixing:
  rms(total) = 0.42891E-03    rms(broyden)= 0.42891E-03
  rms(prec ) = 0.12031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8051
  2.7174  2.1089  1.0241  1.5876  1.5876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -3.69141161
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76455853
  PAW double counting   =       116.64859568      -20.96368798
  entropy T*S    EENTRO =         0.02407388
  eigenvalues    EBANDS =        40.03866361
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09112240 eV

  energy without entropy =       -7.11519628  energy(sigma->0) =       -7.09914702


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.46

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.6177937E-06  (-0.3992710E-06)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390337 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91943511
  -1/2 Hartree   DENC   =        -3.69239224
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76384533
  PAW double counting   =       116.63658826      -20.95134453
  entropy T*S    EENTRO =         0.02407074
  eigenvalues    EBANDS =        40.03859878
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09112178 eV

  energy without entropy =       -7.11519252  energy(sigma->0) =       -7.09914536


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1714       2 -70.2832       3 -70.2832
 
 
 
 E-fermi :  10.2903     XC(G=0): -10.5825     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      -0.6254      2.00000
      2       5.0708      2.00000
      3       5.2206      2.00000
      4       5.2825      2.00000
      5      10.5025     -0.06068
      6      10.7779     -0.00304
      7      11.4214      0.00000
      8      15.8842      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6279      2.00000
      2       5.1012      2.00000
      3       5.2357      2.00000
      4       5.3221      2.00000
      5      10.0731      2.06381
      6      10.9149     -0.00009
      7      11.3568      0.00000
      8      15.8630      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
  8.529  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.043   0.000   0.000  -0.035   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000  -0.035   0.000
  0.000   0.000   0.000   0.000   2.043   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.652  -0.807   0.000   0.000   0.000   0.000   0.000   0.000
 -0.807   0.848   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.946   0.000  -0.483  -0.186   0.000   0.070
  0.000   0.000   0.000   1.407   0.000   0.000  -0.310   0.000
  0.000   0.000  -0.483   0.000   0.946   0.070   0.000  -0.186
  0.000   0.000  -0.186   0.000   0.070   0.045   0.000  -0.015
  0.000   0.000   0.000  -0.310   0.000   0.000   0.083   0.000
  0.000   0.000   0.070   0.000  -0.186  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.091122 eV

  energy  without entropy=       -7.115193  energy(sigma->0) =       -7.099145
 
    CHARGE:  cpu time    0.13: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.39: real time    0.15
    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     -74.40514   -74.40514   -73.10926   -15.07212     0.00000     0.00000
  Hartree     1.72603     1.72603     0.24045    -0.12369     0.00000     0.00000
  E(xc)     -28.67577   -28.67577   -28.90691     0.63201     0.00000     0.00000
  Local      -6.14685    -6.14685    -4.97291    16.54091     0.00000     0.00000
  n-local    74.19343    74.19343    76.79053    -7.63496     2.12605    -1.82652
  augment    -3.52210    -3.52210    -3.69735     0.48796     0.00000     0.00000
  Kinetic    52.57083    52.57082    52.74931    -2.46950    -9.54813    -1.73172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.20590    15.20590    18.55933    -7.63939     0.00000     0.00000
  in kB     568.22276   568.22276   693.53576  -285.47311     0.00000     0.00000
  external pressure =      609.99 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
 -----------------------------------------------------------------------------------------------
   -.274E-13 -.233E-13 0.433E-13   -.888E-15 -.200E-14 -.146E-14   0.212E-21 0.000E+00 0.000E+00   -.137E-15 -.260E-15 0.220E-15
   0.272E+01 -.272E+01 -.799E-13   -.397E+01 0.397E+01 0.724E-15   0.125E+01 -.125E+01 0.000E+00   -.384E-03 0.384E-03 -.208E-15
   -.272E+01 0.272E+01 0.568E-13   0.397E+01 -.397E+01 0.692E-15   -.125E+01 0.125E+01 0.000E+00   0.384E-03 -.384E-03 -.209E-15
 -----------------------------------------------------------------------------------------------
   -.505E-13 -.949E-13 0.202E-13   0.888E-15 -.444E-15 -.408E-16   0.000E+00 -.222E-15 0.000E+00   -.127E-15 -.228E-15 -.197E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.00000         0.000000      0.000000      0.000000
      3.38816      1.86184      1.75000        -0.002897      0.002897      0.000000
      1.86184      3.38816      1.75000         0.002897     -0.002897      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.43: real time    0.27


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 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  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.

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

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      4.000000
 -0.071429  0.071429  0.071429      4.000000
 
    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   12.08: real time    5.10
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    0.42

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1300341E-02  (-0.1990944E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390481 magnetization 

 Broyden mixing:
  rms(total) = 0.58150E-02    rms(broyden)= 0.58149E-02
  rms(prec ) = 0.19888E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69286987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76398300
  PAW double counting   =       116.62862481      -20.94306817
  entropy T*S    EENTRO =         0.02410059
  eigenvalues    EBANDS =        40.03735463
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08982206 eV

  energy without entropy =       -7.11392265  energy(sigma->0) =       -7.09785559


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.43

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1027586E-03  (-0.7086581E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390475 magnetization 

 Broyden mixing:
  rms(total) = 0.26782E-02    rms(broyden)= 0.26782E-02
  rms(prec ) = 0.81332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7684
  1.7684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69322593
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76393333
  PAW double counting   =       116.62860811      -20.94306140
  entropy T*S    EENTRO =         0.02409206
  eigenvalues    EBANDS =        40.03778224
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08971930 eV

  energy without entropy =       -7.11381135  energy(sigma->0) =       -7.09774998


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.73: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    0.51

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.1731684E-04  (-0.1625091E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390473 magnetization 

 Broyden mixing:
  rms(total) = 0.70263E-03    rms(broyden)= 0.70263E-03
  rms(prec ) = 0.19415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6703
  1.6703  1.6703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69352944
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76388025
  PAW double counting   =       116.62844164      -20.94289692
  entropy T*S    EENTRO =         0.02408736
  eigenvalues    EBANDS =        40.03805667
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08970198 eV

  energy without entropy =       -7.11378934  energy(sigma->0) =       -7.09773110


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




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


    POTLOK:  cpu time    0.34: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.52: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    0.47

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8188422E-07  (-0.1451819E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390474 magnetization 

 Broyden mixing:
  rms(total) = 0.33196E-03    rms(broyden)= 0.33196E-03
  rms(prec ) = 0.94193E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  1.2477  1.2477  2.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69348876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76387288
  PAW double counting   =       116.62823398      -20.94268251
  entropy T*S    EENTRO =         0.02408778
  eigenvalues    EBANDS =        40.03800154
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08970190 eV

  energy without entropy =       -7.11378968  energy(sigma->0) =       -7.09773116


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




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


    POTLOK:  cpu time    0.36: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.51: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.41

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2008020E-06  (-0.1445160E-06)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69353284
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76386244
  PAW double counting   =       116.62817518      -20.94262280
  entropy T*S    EENTRO =         0.02408727
  eigenvalues    EBANDS =        40.03803497
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08970170 eV

  energy without entropy =       -7.11378897  energy(sigma->0) =       -7.09773079


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1718       2 -70.2836       3 -70.2836
 
 
 
 E-fermi :  10.2903     XC(G=0): -10.5825     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      -0.6255      2.00000
      2       5.0707      2.00000
      3       5.2205      2.00000
      4       5.2826      2.00000
      5      10.5025     -0.06074
      6      10.7778     -0.00305
      7      11.4214      0.00000
      8      15.8840      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6280      2.00000
      2       5.1011      2.00000
      3       5.2358      2.00000
      4       5.3220      2.00000
      5      10.0730      2.06388
      6      10.9148     -0.00009
      7      11.3569      0.00000
      8      15.8629      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
  8.529  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.043   0.000   0.000  -0.035   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000  -0.035   0.000
  0.000   0.000   0.000   0.000   2.043   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.652  -0.807   0.000   0.009   0.000   0.000  -0.002   0.000
 -0.807   0.847   0.000  -0.007   0.000   0.000   0.002   0.000
  0.000   0.000   0.946   0.000  -0.483  -0.186   0.000   0.070
  0.009  -0.007   0.000   1.408   0.000   0.000  -0.310   0.000
  0.000   0.000  -0.483   0.000   0.946   0.070   0.000  -0.186
  0.000   0.000  -0.186   0.000   0.070   0.045   0.000  -0.015
 -0.002   0.002   0.000  -0.310   0.000   0.000   0.083   0.000
  0.000   0.000   0.070   0.000  -0.186  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.089702 eV

  energy  without entropy=       -7.113789  energy(sigma->0) =       -7.097731
 
    CHARGE:  cpu time    0.13: real time    0.04
    FORLOC:  cpu time    0.04: real time    0.01
    FORNL :  cpu time    0.08: real time    0.07
    STRESS:  cpu time    0.40: real time    0.15
    FORCOR:  cpu time    0.26: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.40104   -74.40104   -73.11466   -15.07437     0.00000     0.00000
  Hartree     1.72716     1.72716     0.23921    -0.12361     0.00000     0.00000
  E(xc)     -28.67619   -28.67619   -28.90713     0.63219     0.00000     0.00000
  Local      -6.15344    -6.15344    -4.96563    16.54171     0.00000     0.00000
  n-local    74.19702    74.19703    76.79244    -7.63603     2.12631    -1.82680
  augment    -3.52225    -3.52225    -3.69732     0.48805     0.00000     0.00000
  Kinetic    52.57178    52.57178    52.74953    -2.47175    -9.54859    -1.73128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.20855    15.20855    18.56192    -7.64381     0.00000     0.00000
  in kB     568.32155   568.32155   693.63231  -285.63810     0.00000     0.00000
  external pressure =      610.09 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
 -----------------------------------------------------------------------------------------------
   -.319E-13 -.245E-13 0.653E+00   0.178E-14 -.111E-14 -.563E+00   0.000E+00 0.000E+00 -.373E+00   -.961E-15 -.174E-15 0.390E-04
   0.272E+01 -.272E+01 -.330E+00   -.397E+01 0.397E+01 0.282E+00   0.125E+01 -.125E+01 0.190E+00   -.215E-05 0.215E-05 -.242E-04
   -.272E+01 0.272E+01 -.330E+00   0.397E+01 -.397E+01 0.282E+00   -.125E+01 0.125E+01 0.190E+00   0.215E-05 -.215E-05 -.242E-04
 -----------------------------------------------------------------------------------------------
   -.690E-10 -.690E-10 -.716E-02   0.000E+00 0.444E-15 0.555E-16   -.222E-15 0.000E+00 0.727E-02   -.630E-15 -.160E-15 -.933E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500      0.01000         0.000000      0.000000     -0.283984
      3.38816      1.86184      1.75000        -0.004498      0.004498      0.141992
      1.86184      3.38816      1.75000         0.004498     -0.004498      0.141992
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000094
 d Force =-0.1419921E-02[-0.284E-02, 0.000E+00]  d Energy =-0.1420081E-02 0.160E-06
 d Force =-0.2816373E-02[-0.563E-02,-0.146E-16]  d Ewald  =-0.2816410E-02 0.369E-07


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


    POTLOK:  cpu time    0.43: real time    0.27


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


  FORCES: max atom, RMS     0.283984    0.163958
  FORCE total and by dimension    0.283984    0.283984
 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  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.

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

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      4.000000
 -0.071429  0.071429  0.071429      4.000000
 
    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.08: real time    0.03
     LOOP+:  cpu time    6.74: real time    3.29
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.35: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.53: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    0.47

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4844903E-03  (-0.7965610E-02)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390498 magnetization 

 Broyden mixing:
  rms(total) = 0.11648E-01    rms(broyden)= 0.11648E-01
  rms(prec ) = 0.39856E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69277584
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76406989
  PAW double counting   =       116.62817285      -20.94262025
  entropy T*S    EENTRO =         0.02411051
  eigenvalues    EBANDS =        40.03697728
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.09018639 eV

  energy without entropy =       -7.11429690  energy(sigma->0) =       -7.09822322


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.43

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4140892E-03  (-0.2839752E-03)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390481 magnetization 

 Broyden mixing:
  rms(total) = 0.53585E-02    rms(broyden)= 0.53585E-02
  rms(prec ) = 0.16279E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7668
  1.7668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69307342
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76400794
  PAW double counting   =       116.62837802      -20.94283717
  entropy T*S    EENTRO =         0.02409450
  eigenvalues    EBANDS =        40.03765474
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08977230 eV

  energy without entropy =       -7.11386680  energy(sigma->0) =       -7.09780380


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




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


    POTLOK:  cpu time    0.30: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.75: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.51

 eigenvalue-minimisations  :    64
 total energy-change (2. order) : 0.6950083E-04  (-0.6511445E-04)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390470 magnetization 

 Broyden mixing:
  rms(total) = 0.14059E-02    rms(broyden)= 0.14059E-02
  rms(prec ) = 0.38831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6724
  1.6724  1.6724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69352708
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76390862
  PAW double counting   =       116.62843086      -20.94289281
  entropy T*S    EENTRO =         0.02408741
  eigenvalues    EBANDS =        40.03808849
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08970280 eV

  energy without entropy =       -7.11379021  energy(sigma->0) =       -7.09773194


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




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


    POTLOK:  cpu time    0.34: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.43

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2995173E-06  (-0.5827405E-05)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390477 magnetization 

 Broyden mixing:
  rms(total) = 0.66260E-03    rms(broyden)= 0.66260E-03
  rms(prec ) = 0.18842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  1.2478  1.2478  2.5501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69344249
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76388637
  PAW double counting   =       116.62817225      -20.94262066
  entropy T*S    EENTRO =         0.02408811
  eigenvalues    EBANDS =        40.03796772
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08970250 eV

  energy without entropy =       -7.11379061  energy(sigma->0) =       -7.09773187


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




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


    POTLOK:  cpu time    0.39: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.43

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8103900E-06  (-0.5892909E-06)
 number of electron    9.0000000 magnetization 
 augmentation part    -0.1390477 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.53451638
  Ewald energy   TEWEN  =      -221.91661870
  -1/2 Hartree   DENC   =        -3.69352884
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -77.76386249
  PAW double counting   =       116.62815775      -20.94260509
  entropy T*S    EENTRO =         0.02408729
  eigenvalues    EBANDS =        40.03803072
  atomic energy  EATOM  =       161.07115403
  ---------------------------------------------------
  free energy    TOTEN  =        -7.08970169 eV

  energy without entropy =       -7.11378898  energy(sigma->0) =       -7.09773079


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.1718       2 -70.2836       3 -70.2836
 
 
 
 E-fermi :  10.2903     XC(G=0): -10.5825     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      -0.6255      2.00000
      2       5.0707      2.00000
      3       5.2205      2.00000
      4       5.2826      2.00000
      5      10.5025     -0.06074
      6      10.7778     -0.00305
      7      11.4214      0.00000
      8      15.8839      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6280      2.00000
      2       5.1011      2.00000
      3       5.2358      2.00000
      4       5.3220      2.00000
      5      10.0730      2.06388
      6      10.9148     -0.00009
      7      11.3569      0.00000
      8      15.8629      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
  8.529  -0.010   0.000   0.000   0.000   0.000   0.000   0.000
 -0.010   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.043   0.000   0.000  -0.035   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000  -0.035   0.000
  0.000   0.000   0.000   0.000   2.043   0.000   0.000  -0.035
  0.000   0.000  -0.035   0.000   0.000  -0.010   0.000   0.000
  0.000   0.000   0.000  -0.035   0.000   0.000  -0.010   0.000
  0.000   0.000   0.000   0.000  -0.035   0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  1.652  -0.807   0.000  -0.009   0.000   0.000   0.002   0.000
 -0.807   0.847   0.000   0.007   0.000   0.000  -0.002   0.000
  0.000   0.000   0.946   0.000  -0.483  -0.186   0.000   0.070
 -0.009   0.007   0.000   1.408   0.000   0.000  -0.310   0.000
  0.000   0.000  -0.483   0.000   0.946   0.070   0.000  -0.186
  0.000   0.000  -0.186   0.000   0.070   0.045   0.000  -0.015
  0.002  -0.002   0.000  -0.310   0.000   0.000   0.083   0.000
  0.000   0.000   0.070   0.000  -0.186  -0.015   0.000   0.045


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.089702 eV

  energy  without entropy=       -7.113789  energy(sigma->0) =       -7.097731
 
    CHARGE:  cpu time    0.15: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.01
    FORNL :  cpu time    0.07: real time    0.07
    STRESS:  cpu time    0.41: real time    0.15
    FORCOR:  cpu time    0.27: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.53452    -0.53452    -0.53452
  Ewald     -74.40104   -74.40104   -73.11466   -15.07437     0.00000     0.00000
  Hartree     1.72716     1.72716     0.23921    -0.12361     0.00000     0.00000
  E(xc)     -28.67618   -28.67618   -28.90713     0.63219     0.00000     0.00000
  Local      -6.15343    -6.15343    -4.96563    16.54171     0.00000     0.00000
  n-local    74.19703    74.19702    76.79244    -7.63603     2.12633    -1.82681
  augment    -3.52226    -3.52226    -3.69732     0.48805     0.00000     0.00000
  Kinetic    52.57178    52.57178    52.74952    -2.47176    -9.54859    -1.73128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      15.20854    15.20854    18.56192    -7.64381     0.00000     0.00000
  in kB     568.32134   568.32134   693.63232  -285.63817     0.00000     0.00000
  external pressure =      610.09 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
 -----------------------------------------------------------------------------------------------
   -.237E-13 -.355E-13 -.652E+00   -.666E-15 0.222E-15 0.563E+00   0.000E+00 0.000E+00 0.373E+00   -.692E-15 -.415E-15 -.114E-03
   0.272E+01 -.272E+01 0.330E+00   -.397E+01 0.397E+01 -.282E+00   0.125E+01 -.125E+01 -.190E+00   -.565E-05 0.565E-05 0.787E-04
   -.272E+01 0.272E+01 0.330E+00   0.397E+01 -.397E+01 -.282E+00   -.125E+01 0.125E+01 -.190E+00   0.565E-05 -.565E-05 0.787E-04
 -----------------------------------------------------------------------------------------------
   0.688E-10 0.688E-10 0.778E-02   -.444E-15 0.444E-15 0.000E+00   0.000E+00 0.000E+00 -.791E-02   -.486E-15 -.327E-15 0.431E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.87500      0.87500     -0.01000         0.000000      0.000000      0.284063
      3.38816      1.86184      1.75000        -0.004500      0.004500     -0.142031
      1.86184      3.38816      1.75000         0.004500     -0.004500     -0.142031
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000094
 d Force =-0.7863931E-06[-0.568E-02, 0.568E-02]  d Energy =-0.8850549E-08-0.778E-06
 d Force = 0.7806256E-17[-0.113E-01, 0.113E-01]  d Ewald  =-0.2842171E-13 0.284E-13


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


    POTLOK:  cpu time    0.43: real time    0.27


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


  FORCES: max atom, RMS     0.284063    0.164004
  FORCE total and by dimension    0.284063    0.284063
 Finite differences progress:
  Degree of freedom:   1/  1
  Displacement:        2/  2
  Total:               2/  2
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1Z 
  1Z   -28.402351
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   16.039499 THz   100.779143 2PiTHz  535.020071 cm-1    66.334058 meV
             X         Y         Z           dx          dy          dz
      0.875000  0.875000  0.000000            0           0    1.000000  
      3.388158  1.861842  1.750000            0           0           0  
      1.861842  3.388158  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  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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

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

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


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

Analysis of constrained symmetry for selective dynamics:

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


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

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.071429  0.071429  0.071429      4.000000
 -0.071429  0.071429  0.071429      4.000000
 
     LOOP+:  cpu time    6.71: real time    3.27
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40239. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      118. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:        9. kBytes
   wavefun   :      178. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       26.317
                            User time (sec):       25.932
                          System time (sec):        0.385
                         Elapsed time (sec):       12.223
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34939
                          Major page faults:            0
                 Voluntary context switches:           96
