[Wien] disorder structure calculation

[delamora]

You can enlarge the cell with "supercell" and then you will have more atoms o


________________________________
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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