[Wien] relaxation and optimisation using r2SCAN

[Laurence Marks]

In the first email from Boufia, does "every case" refer to changing the
lattice parameters? That only requires the total energy so works with mGGA.
It is internal position which cannot be relaxed currently, i.e. -min.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Jun 2, 2023, 11:20 Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> No, relaxation is not possible as forces with mGGA are not implemented.
>
> You only need   init_mgga once (or most likely twice) in a directory. It
> does not do anything with the struct files.
>
>
> Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:
> > Dear WIEN2k users,
> > using r2SCAN (mgga)
> > - relaxation can be done with mGGA with WIEN2k*?
> > - For optimization, we perform init_mgga at the beginning or we have to
> > change the script to launch it at each case.struct
> > thank you in advance
> > H Bouafia
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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