I did change some atoms. First I made supercell of MnFe2O4 then I replaced Mn with Ca.
On Thu, 12 Jul 2018, 7:28 pm Laurence Marks, <[email protected]> wrote: > As was mentioned before, the cell you have is Pmma. If you want a 2x2x2 >> supercell, you need to change just one atom and/or break symmetry. >> >> N.B., Ca6+? Unreasonable, it may never converge. >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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