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[ghada ameereh <ghaddosh@yahoo.com>]

Dear sir:
the attached input and output files are above. i did
optimisation for atomic position in this input as a
first step.and here i get a lack of convergence.

best wises.
gada
--- Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

> Hello,
> 
> It looks like you forgot your input/output file.
> 
> If you are sure of the cutoff energy and k-smapling
> convergence, and
> if the SCF cycles converges correctly for all your
> optimisation it is
> possible that the optimization algorithms of Abinit
> are not
> efficiently dealing with your problem. This may
> happens when your
> system is  either too far away from relaxation or
> have too muche
> degrees of freedom.
> In the second case it is always recommended to start
> by optimizing
> only the atomic position before any structural
> relaxation.
> In the other cases the best could be to use damped
> molecular dynamic.
> Although slow, as long as the step size is small
> enough it can lead
> you close to the ground state.
> 
> regards
> 
> PMA
> 
> On Mon, May 19, 2008 at 4:32 PM, ghada ameereh
> <ghaddosh@yahoo.com> wrote:
> > dear abinitor:
> > i want to calculate electronic properties of
> > Ni4SiGe3.but in optimization output file we get
> lack
> > of convegence (Etot changes continuously ), the
> input
> > ,output and psp files are attached.(i began the
> > optimization with orthorhombic lattice
> structure).if
> > you have any information about this problem please
> > send me and i will appreciate that for you.
> >
> > gada
> >
> >
> >
> >
> 
> 
> 
> -- 
> Pierre-Matthieu Anglade
>

Attachment: comp7.zip
Description: 1451477735-comp7.zip