[Pw_forum] Atomic occupation

[Andrey Chibisov]

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
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