Re: [Wien] Question about TiC / -ec and -cc
Dear Peter Blaha and Laurence Marks, Thank you both for your help and guidance. Best regards, Hülya Gürçay Peter Blaha , 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 0.01 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 0.1* 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.atWIEN2k: 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 > ___ 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
Re: [Wien] Question about TiC / -ec and -cc
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 0.01 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 0.1* 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.atWIEN2k: 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
Re: [Wien] Question about TiC / -ec and -cc
Inlined, but I am asking you questions so you think (Sokratic method). When you answer them, you probably have answered your own questions. -- Professor Laurence Marks 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 Tue, Dec 27, 2022, 09:50 Hülya Gürçay wrote: > 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 0.1* in > optimize.job file? > What is the logic of this. Why such a small -ec? > > My second question; In scf calculations should I choose both -ec and -cc? > What is the purpose of each. Why is it relevant to set both? Is it required, or just safer. > > My third question; Should I use the same -ec -cc values in the > optimization and scf calculations? > What would be the logic of using different values? Does it make sense? > > 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 > ___ 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
[Wien] Question about TiC / -ec and -cc
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 0.1* 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
