How to specify hcp cell of three-component system in wien2k?

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Moonrain · #1 Post by **Moonrain** » Tue Jan 11, 2011 10:27 am

Dear colleagues,
I am young researcher and my work is connected with using wien2k. Unfortunately, I am not very experienced with this program package. I have necessity to specify hcp cell of three-component alloy (for example atom X 50%, atom Y 25%, atom Z 25%). May someone give me any advises, like:
Which spacegroup of symmetry is better to chose and what is the positions of unequivalent atoms?
Thank you for attention.

alex · #2 Post by **alex** » Tue Jan 11, 2011 2:54 pm

A perfect start is always reading old literature!

Moonrain · #3 Post by **Moonrain** » Thu Jan 13, 2011 12:47 pm

[quote="alex"]A perfect start is always reading old literature![/quote]

Thanks a lot, incredibly useful advice. Nevertheless, I have read enough literature, but I haven't found anything about three components alloys in hcp cell. Because of that, I have decided to ask here.

P.S. Alex, I have thought that it is clear, that all possibilities to solve the problem have been used. if you can offer me some book (author/title), I will be very much obliged to you.

#4 Post by **admin** » Thu Jan 13, 2011 2:16 pm

how about the standard Solid State Physics textbook of Ashcroft and Mermin? for the physics?
for the code:
you are using the wrong forum. If you have wien2k-specific questions, please contact the colleagues who distribute wien2k.

Moonrain · #5 Post by **Moonrain** » Mon Jan 17, 2011 10:26 am

Thanks,but I have read Ashcroft.

I have already solved this problem in last Friday. Anyway thank you for advice and discussion.