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*
Attachment.odt
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