[Wien] Question: geometry optimization: constrains

[Oleg Rubel]

Dear P. Blaha, L. Marks, and B. Yanchitsky,

than you very much for the valuable suggestions. As soon as I have a
solution, I will inform you. It would be a good idea to add such an option
to the feature release of WIEN2k.

Thank you once again.

Yours sincerely,
Oleg Rubel

On Thu, 4 May 2006, Peter Blaha wrote:

> WIEN2k cannot do this itself.
> The way to proceed is to change min_lapw and add a small extra program.
> min_lapw extracts the forces and creates case.finM
>
>   grep :FGL $file.scf | tail -$natom | cut -c29-91 >> $file.finM
>
> Here you have to insert a small program which reads the forces, and
> projects out the desired force components and writes them back into
> case.finM
> In case.inM use NEW1, this should then move the atoms only in the desired
> plane.
>
> PS: If you have something more "general", I would be interested to add
> this to the WIEN2k distribution.
>
> > QUESTION: What to do if I would like to constrain positions of an
> > atom to movement in a plain [say (111) plane for the primitive
> > cubic symmetry], which is NOT parallel to XY, XZ, or YZ planes of
> > the global coordinate system? Such an option is required for
> > simulation of annealing processes, when an atom moves from one
> > local minima to another along a certain path, which needs to be
> > determined.
>
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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