Creating a super cell (e.g. 10 unit cells along any unit cell vector, with 6 of them containing Ca and 4 Bi) may take care of mixed site occupancy. However this will break the cell symmetry and space group so atomic coordinates for all the atoms needs to be input. On Dec 30, 2015 7:42 AM, "Andrey Chibisov" <andreichibi...@yandex.ru> wrote:
> Dear Colleagues, > In some *.cif files the same positions are occupied by different atoms. > For example, Bi0.8Ca0.2O1.19 has the following coordinates: > x y z > Occ. U Site Sym. > 1 Ca Ca1 0.00000 0.00000 0.00000 0.600 1.000 > 3a -3m > 2 Bi Bi1 0.00000 0.00000 0.00000 0.400 1.000 > 3a -3m > 3 O O1 0.00000 0.00000 0.13300 0.100 1.000 > 6c 3m > 4 O O2 0.00000 0.00000 0.30000 1.000 1.000 > 6c 3m > 5 Bi Bi2 0.00000 0.00000 0.22870 1.000 1.000 > 6c 3m > 6 O O3 0.00000 0.00000 0.44600 0.680 1.000 > 6c 3m > > Can I take account of this occupation in *.in file? > > > -- > Best regards, > Andrey Chibisov. Ph.D. > Numerical method of mathematical physics Laboratory, > Computational Center, Russian Academy of Sciences. > Khabarovsk, Russia > Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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