Dear Peter Blaha and Laurence Marks, Thank you both for your help and guidance.
Best regards, Hülya Gürçay Peter Blaha <peter.bl...@tuwien.ac.at>, 27 Ara 2022 Sal, 17:38 tarihinde şunu yazdı: > Just one additional note: > The convergence criteria depend a bit on two things: > > 1) What accuracy you like. Eg. or a magnetic moment with 3 digits after > the comma, a very good -cc is necessary. Just for a DOS neither -ec nor > -cc need to be particular small. > > 2) What systems you calculate. Small systems with light elements and > maybe insulating can be converged VERy well and in order to find a > minimum of a soft material -ec 0.000001 might be necessary. On the other > hand, a hard material and in particular heavier elements and larger > (metallic) unit cells, -ec 0.0001 could be the limit which is reachable > (and necessary). Similar arguments hold for -cc .... > > Am 27.12.2022 um 10:49 schrieb Hülya Gürçay: > > Dear Wien2k users , > > > > I'm a beginner at WIEN2k, a graduate student in physics. > > > > I watched Peter Blaha's TiC sample video. In the video, energy > > convergence is selected in scf calculations and its value is 0.0001 , > > charge convergence is selected in the user manual and its value is > 0.0001 . > > > > My first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.00001* in > > optimize.job file? > > > > My second question; In scf calculations should I choose both -ec and -cc? > > > > My third question; Should I use the same -ec -cc values in the > > optimization and scf calculations? > > > > Thanks in advance > > > > Best regards, > > Hülya Gürçay > > > > > > _______________________________________________ > > 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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