Thank you very much 2017-05-30 8:33 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:
> It does not depend on what the material is according to literature, but on > what it is in your calculations. > > After an scf cycle with a good k-mesh check :GAP > If there is a gap (bigger than just 5 mRy), you don't need the -metal > switch, otherwise use it (and select TEMP 0.00x; x=2-6) > > > On 05/29/2017 07:09 PM, karima Physique wrote: > >> Dear Wien2k users; >> >> I want to run an NMR calculation for a semimetal compound so is I using >> x_nmr only or x_nmr -metal? >> >> >> _______________________________________________ >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html >
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