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.bl...@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 > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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