You can enlarge the cell with "supercell" and then you will have more atoms of
the same kind so you can replace half for the other atom.
The problem is that it will be replaced in an ordered way
________________________________
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de wasim raja Mondal
<wasimr.mon...@gmail.com>
Enviado: domingo, 1 de noviembre de 2015 03:51 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] disorder structure calculation
Dear users and experts,
I am dealing with structure where two atoms can occupy at same position
because of disorder. Atomic position in the unite cell is given below:
Se Se 0.00 0.3582 0.241
Sb1 Sb 0.00 0.1183 0.259
T11 Tl 0.00 0.1183 0.259
Do you have any suggestion how can I give position in the wien2k structure file?
Regards
wasim
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