<p dir="ltr">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.</p>
<div class="gmail_quote">On Dec 30, 2015 7:42 AM, "Andrey Chibisov" <<a href="mailto:andreichibisov@yandex.ru">andreichibisov@yandex.ru</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Colleagues,<br>
In some *.cif files the same positions are occupied by different atoms.<br>
For example, Bi0.8Ca0.2O1.19 has the following coordinates:<br>
x y z Occ. U Site Sym.<br>
1 Ca Ca1 0.00000 0.00000 0.00000 0.600 1.000 3a -3m<br>
2 Bi Bi1 0.00000 0.00000 0.00000 0.400 1.000 3a -3m<br>
3 O O1 0.00000 0.00000 0.13300 0.100 1.000 6c 3m<br>
4 O O2 0.00000 0.00000 0.30000 1.000 1.000 6c 3m<br>
5 Bi Bi2 0.00000 0.00000 0.22870 1.000 1.000 6c 3m<br>
6 O O3 0.00000 0.00000 0.44600 0.680 1.000 6c 3m<br>
<br>
Can I take account of this occupation in *.in file?<br>
<br>
<br>
--<br>
Best regards,<br>
Andrey Chibisov. Ph.D.<br>
Numerical method of mathematical physics Laboratory,<br>
Computational Center, Russian Academy of Sciences.<br>
Khabarovsk, Russia<br>
Web page: <a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" rel="noreferrer" target="_blank">http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en</a><br>
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