Than you for the clarification! I was checking the new options of init_lapw and was confused by the following phrase in UG [page 73]: > Once you have a scf solution (and have ”saved” the results), you can rerun > init lapw with higher > precision and the -nodstart switch, to create a more accurate input (but > continue the scf with the > previously converged density). Sincerely yours, Mikhail Nestoklon > Среда, 25 октября 2023, 18:23 +02:00 от Peter Blaha > <peter.bl...@tuwien.ac.at>: > > This is the expected behaviour. > Why would you run init_lapw ... -nodstart again ? > It rewrites ALL input files (except the density of the last scf cycle). Thus > your mBJ setting are overwritten and you do another PBE calculation. > In essence, you have to run again init_mbj after init_lapw .. -nodstart. > In addition, be careful when using -prec 2/3: it will eventually reset the > RMTs (to make them smaller than 2.3), thus your old old density (clmsum,..) > will be on a different radial grid and incompatible with the new struct file. > Regards > Am 25.10.2023 um 15:07 schrieb Mikhail Nestoklon via Wien: > > Dear wien2k community, > > I encountered strange and unexpected problem. > > If I try to use init_lapw -nodstart with mBJ calculations, the results are > > quite strange. > > On bilk Si, init_lapw -prec 1n and converge mBJ in Koller paramerization, > > the gap is 1.151 eV. > > Next, init_lapw -prec 2n -nokshift -nodstart and run_lapw gives 0.599 eV. > > > > If I init_lapw -prec 2n -nokshift from scratch and converge mBJ in Koller > > parametrization, I got 1.150 eV > > > > Similar problem with similar numbers is with -prec 3n. > > > > Is there some limitation in using -nodstart not mentioned in UG (e.g. > > incompatibility with mGGA) or I am doing something wrong? > > > > WIEN2k version is 23.2. > > > > Thank you in advance. > > > > Sincerely yours, > > Mikhail Nestoklon > > _______________________________________________ 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: > > +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: > > http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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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