<HTML><BODY><div>Than you for the clarification!</div><div> </div><div>I was checking the new options of init_lapw and was confused by the following phrase in UG [page 73]:</div><div>> Once you have a scf solution (and have ”saved” the results), you can rerun init lapw with higher<div><div>> precision and the -nodstart switch, to create a more accurate input (but continue the scf with the</div><div>> previously converged density).</div></div></div><div> </div><div>Sincerely yours,</div><div>Mikhail Nestoklon</div><div> </div><div><div><div> </div></div></div><div> </div><div> </div><div><div><div><div> </div></div></div></div><div> </div><div> </div><div>> Среда, 25 октября 2023, 18:23 +02:00 от Peter Blaha <peter.blaha@tuwien.ac.at>:<div>></div><div><div><div><div><div><div>> This is the expected behaviour.</div><div>> Why would you run init_lapw ... -nodstart again ?</div><div>> 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.</div><div>> In essence, you have to run again init_mbj after init_lapw .. -nodstart.</div><div>> 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.</div><div>> Regards</div><div>> Am 25.10.2023 um 15:07 schrieb Mikhail Nestoklon via Wien:</div><div><div><div><div>> > Dear wien2k community,</div><div>> > I encountered strange and unexpected problem.</div><div>> > If I try to use init_lapw -nodstart with mBJ calculations, the results are quite strange.</div><div>> > On bilk Si, init_lapw -prec 1n and converge mBJ in Koller paramerization, the gap is 1.151 eV.</div><div>> > Next, init_lapw -prec 2n -nokshift -nodstart and run_lapw gives 0.599 eV.</div><div>> ></div><div>> > If I init_lapw -prec 2n -nokshift from scratch and converge mBJ in Koller parametrization, I got 1.150 eV</div><div>> ></div><div>> > Similar problem with similar numbers is with -prec 3n.</div><div>> ></div><div>> > Is there some limitation in using -nodstart not mentioned in UG (e.g. incompatibility with mGGA) or I am doing something wrong?</div><div>> ></div><div>> > WIEN2k version is 23.2.</div><div>> ></div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div>> > Thank you in advance.</div><div>> > </div><div>> > Sincerely yours,<br>> > Mikhail Nestoklon</div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br>> > _______________________________________________ Wien mailing list <a href="//e.mail.ru/compose/?mailto=mailto%3aWien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div>> -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: <a href="//e.mail.ru/compose/?mailto=mailto%3apeter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> WWW: <a href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a> -------------------------------------------------------------------------</div></div><div>> _______________________________________________<br>> Wien mailing list<br><a href="/compose?To=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div></div></div></div></div><div> </div></BODY></HTML>