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[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

Hi - we are moving discussions to the online forum. I have answered
the question there, so please continue posting at:

http://forum.abinit.org/viewtopic.php?f=9&t=69

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Matthieu


On Sat, Feb 20, 2010 at 3:37 AM, Keitel <kacsssj@gmail.com> wrote:
> Hi people,
>
> I am newer in Abinit issues so forgive my silly questions.
> I am trying to optimize the ecut for an Fe-Fe molecule, but
> it lasts too much i guess and the convergence threshold
> will never reach. The SCF steps are 200, and the energy
> seem to not converge.
>
> At the end I show my .in.
> Any theoretical (that is books) and technical (ticks) recommendations
> are always welcome.
>
> Thanks in advance
>
> # iron dimer
> #Define the different datasets
>
> prtgeo 15 # more than 1
> ndtset 10
> udtset 5 2
>
> chkprim 0
> dilatmx 1.2
>
> #Definition of the unit cell
> acell 16 16 16    # The keyword "acell" refers to the
>                  # lengths of the primitive vectors (in Bohr)
> ecut:? 15    ecut+? 5
>
> rprim 1 0 0  0 1 0  0 0 1 # This line, defining orthogonal primitive 
> vectors,
>                          # is commented, because it is precisely the default
> value of rprim
>
> #Definition of the atom types
> ntypat 1          # There is only one type of atom
> znucl 26           # The keyword "znucl" refers to the atomic number of the
>                  # possible type(s) of atom. The pseudopotential(s)
>                  # mentioned in the "files" file must correspond
>                  # to the type(s) of atom. Here, the only type is Hydrogen.
>
> #FIRST DATASET 2 ATOMS
> natom?1 2
> ionmov?1  3
> ntime?1  30
> tolmxf?1  5.0d-4
> xcart?1  -1.9 0.0 0.0
>          1.9 0.0 0.0
> ecutsm?1 0.5
> toldff?1  5.0d-5
> nband?1    10
>
>
> #SECOND DATASET 1 ATOM
> natom?2 1
> nsppol?2 2   #spin polarized calculation
> nband?2 10
> toldfe?2 1.0d-6
> xcart?2  0.0 0.0 0.0
> spinat?2 0.0 0.0 1.0
> ecutsm?2 0.5
>
> typat  1 1
>
>
> #Definition of the k-point grid
> kptopt 0          # Enter the k points manually
> nkpt 1            # Only one k point is needed for isolated system,
>                  # taken by default to be 0.0 0.0 0.0
>
> #Definition of the SCF procedure
> nstep 200          # Maximal number of SCF cycles
>
> diemac 1.0d+6        # Although this is not mandatory, it is worth to
>                  # precondition the SCF cycle. The model dielectric
>                  # function used as the standard preconditioner
>                  # is described in the "dielng" input variable section.
>                  # Here, we follow the prescriptions for molecules
>                  # in a big box
>
> ixc 8
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
          matthieu.jean.verstraete@gmail.com