[Wien] Fwd: Fw: Confusion relating to "MULT"

[Adam B]

Dear Sir Tran and fellows,

Thank you too much for your answer.

I am confused about the size of the supercell as I am not clear what is the
role of this MULT. Equivalent atoms mean here ?. I would be glad if you can
ellaborate this term more. I created 1*1*1 supercell (Complete file is
attached with pure structure file). I got 6 Ca atoms with total of 9
positions. I want to dope 25% Mg by replacing Ca atom. Kindly suggest how
can I precisely get a least supercell to complete my job.
I tried 1*1*1, 2*2*2, 3*3*3 etc supercells but the output structure file is
same. Why is it so ?


*Thanks a lot*
 *Adam Bakheet*


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Re: [Wien] Fwd: Fw: Confusion relating to "MULT"

[Gavin Abo]

I am not clear what is the role of this MULT. Equivalent atoms mean 
here ?. I would be glad if you can ellaborate this term more.


Yes, that is what it means, and that is what it says in the Wien2k 13.1 
usersguide on page 41 (pdf page 58) 
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]:


multiplicitynumber of equivalent atoms of this kind

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