Dear Lyudmila, then my trivial answer would be: The wrong structure was used if you find any other that has a lower energy.
My fear, this is very often the case. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila Dobysheva [lyuk...@mail.ru] Gesendet: Donnerstag, 3. Mai 2018 11:59 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Structural optimization, volume optimization 02.05.2018 11:20, Fecher, Gerhard wrote: > To optimize the structure you need > - optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set > out of them depending on the space group) > - optimization of the atomic positions (if the sites have free parameters) I'd like to add here that, when a site does not have free parameters, it can be a maximum in energy, not a minimum; and if to be very meticulous one should check this also. -- Lyudmila Dobysheva ------------------ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) _______________________________________________ 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
