[Wien] manual structure relaxation

[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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