* 丁一凡 <yfding0...@foxmail.com> [2018-09-08 16:35:01 +0800]: > I browsed almost all of the mailing lists, but I didn't find this topic, I > would like to inquire about the structure of the optimization of the global > minimum. > > > It is difficult to find the global minimum in the high dimensional potential > energy surface. It requires us to traverse the potential energy surface, > eliminate many local minimums, and finally find the global minimum. Some > algorithms for searching for global minimization include genetic evolution > algorithm, random searching, simulated annealing and so on. > > > My question is whether Wien2k can achieve global minimization, and if so, > how do I need to do that? Any comment(s) would be highly appreciated.
Few codes, either in solid state calculations or in molecular structure, try to find the global minimum. That is a quite special task and it has its own community. If you describe your intentions with some detail there is easier to address you in the right direction: ¿do you want to get a contact in the field? ¿Find a code? ¿Learn on the subject? Remember that the optimal geometry depends heavily on the thermodynamic conditions. Finding phase transitions is a highly relevant topic on the wien2k community. Cheers, Víctor Luaña -- . . What you wish upon others, you should wish upon yourself / `' \ (Golden rule of ethics) /(o)(o)\ /`. \/ .'\ / '`'` \ "Freedom!, freedom!, freedom! After that put whatever | \'`'`/ | term you like" | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, \/`'`'`'\/ shortly before dying) ==(((==)))===================================+ A person is slave of his words ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals ! e-mail: <vic...@fluor.quimica.uniovi.es> ! prevent you from doing what is ! phone: +34-984080927 fax: +34-985103125 ! right." +--------------------------------------------+ -- Salvor Hardin, "Foundation" GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> ORCID: 0000-0003-4585-4627; RID: H-2045-2015 _______________________________________________ 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