[Wien] Regarding supercell

[Riyajul Islam]

It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca

On Thu, 12 Jul 2018, 7:30 pm Riyajul Islam, <riyajul80 at gmail.com> wrote:

> 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, <L-marks at northwestern.edu>
> 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.
>>>
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