[Wien] manual structure relaxation

[Peter Blaha]

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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-- 
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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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