21.05.2022 09:46, shamik chakrabarti wrote:
I have obtained converged structure (Volume vs. E) of LiCoSbO6 by using spin polarization only for Co. However, while doing a,b,c, Gamma variation for monoclinic lattice I have again encountered Ghost Band error. In this case I have found that keeping the spin polarization for every atoms keep the simulation going without any error. Please suggest am I doing something wrong?
The idea to take magnetic Co and nonmagnetic other atoms allows to start calculation from another initial point, and thus to avoid the Ghost Band error if it is occasional. But the final solution in most cases is unique, and the program will find it. So you do not use "spin polarization only for Co" or keep "the spin polarization for every atoms": when you make SP calculation all atoms are spin-polarized. You can see this in the SCF file (:MMI001-:MMI005 - they do not depend on which atoms were magnetic in the inst file). In some systems there exist few magnetic solutions, and you should consider this possibility. Just playing with the file inst will give these different states.
So, if your system has certainly only one magnetic solution, the result does not depend on the inst file.
Best wishes Lyudmila Dobysheva ------------------ http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, 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: [email protected] (office), [email protected] (home) _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
