[Wien] How can I treat a distorted structure

[Peter Blaha]

You should better study the literature (eg. papers by Zunger,....)

Anyway: In WIEN2k at one site only a Cu OR an In atom can sit. Thus you
must create a supercell (see faq and UG) and create arbitrary
(statistical) distributions of your Cu/In atoms (as many as your
computational ressources allow).....

system pending schrieb:
> Dear All wien users,  I have read userguide and some important papers,but I can not understand how to build a statistical distribution structure.  For example,Cu and In occupies the same site(2b) in CuInS2(186,P63MC).So my question is how to modify the struct file. Thank you!   Best Wishes     Arlonne
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