Thank you, Madam. I understand. On Sun, 22 May 2022 at 21:16, Lyudmila Dobysheva via Wien < [email protected]> wrote:
> 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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