[Wien] Little bit confusion related 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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140718/4e46da2f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Attachment.odt
Type: application/vnd.oasis.opendocument.text
Size: 17108 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140718/4e46da2f/attachment.odt>