[Wien] manual structure relaxation

[Mikhail Nestoklon]

Dear Prof. Blaha,
Thank you for the hint. Indeed, pairhess does the trick. After running it I
know which atom(s) may be moved.

In case someone will search the mailing list for the solution, to actually
move atoms one may then
1) Use structeditor which has function "sshift" which does the trick.
or
2) Run spacegroup with the input constructed from the original file altered
to shift one of the atoms and get on the output the new coordinates for all
atoms.

Maybe there are other solutions.

Sincerely yours,
Mikhail Nestoklon



On Sat, 30 Nov 2024 at 13:38, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> I guess you mean: You want to determine which coordinates of which atoms
> are free to move without changing symmetry.
>
> Most easy is probably:
>
> x pairhess
>
> and examine the generated case.inM file.
> For each atom there is a line and the first 3 numbers with 0 or 1
> indicate if this coordinate can be changed (1) or not (0).
>
> Regards
>
>
> Am 30.11.2024 um 10:07 schrieb Nestoklon Mikhail:
> > Dear wien2k community,
> >
> > I am trying to use r2SCAN for the analysis of perovskites.
> > As mentioned in UG, currently forces for mGGA are not implemented. As a
> > result, -min and mini will not work properly.
> > For simplest cases "manual" optimization is straightforward: In high
> > symmetry structures with few atoms in a prime cell it is not too hard to
> > prepare a set of structures with shifted atom positions and find the
> > energy minimum.
> > However, as the number of atoms increases and/or symmetry lowers it is
> > not absolutely trivial to set the shifted atom positions keeping the
> > symmetry.
> > Are there tools in the WIEN2k package to simplify this task? Something
> > like patchsymm, but more flexible? I suspect, somewhere inside -min this
> > is actually done. Basically, I want to mimic -min but using numerical
> > derivatives of energy instead of forces. The only non-trivial part here
> > is the minimal set of internal coordinates enforced by the symmetry of
> > the structure.
> >
> > Thank you in advance.
> >
> > Sincerely yours,
> > Mikhail Nestoklon
> >
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>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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