[QE-users] incorporation of one into other

[Gulshan Kumar]

Hi all,

I want to know some basic details about the incorporation of one atom at
another atom position (*to create input file)*; let say I want to
incorporate in the cubic phase with Pm3m space group, the Sr2+/Bi3+ ions
occupy 1(a) sites at (0, 0, 0), Si4+/Fe2+/Cu5+ ions occupy 1(b) sites at
(1/2, 1/2, 1/2) and O2-(1) occupy 3(c) sites at (1/2, 1/2, 0), and O2-(2)
occupy 3(d) sites at (1/2, 0, 1/2). Since both can not sit in the same
position, so in this case what do we usually have to do? That is my
question. (It will be a great help).

Thank you very much

-- 
Gulshan Kumar
Ph.D. -EH
IIT Gandhinagar
+91 8218855757
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