[Wien] relaxation and optimisation using r2SCAN

[Hamza Bouafia]

Dear Prof. P. Blaha and Prof. Laurence Marks
Thank you very much for your response

Le ven. 2 juin 2023 à 17:20, Peter Blaha <peter.blaha at tuwien.ac.at> a
écrit :

> 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
> WWW:   http://www.imc.tuwien.ac.at
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