[Wien] disorder structure calculation

[delamora]

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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de wasim raja Mondal <wasimr.mondal at 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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