If you make a 2x2x2 supercell and replace half of the Mn by Ca in a
particular order, this is the same as when doing a "1x1x1 supercell"
(??) and replacing 1 out of the 2 Mn atoms.
If you replace the Mn atoms "randomly" (splitting multiplicities of 2
into 2x1), you will get something different.
On 07/12/2018 04:02 PM, Riyajul Islam wrote:
It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca
On Thu, 12 Jul 2018, 7:30 pm Riyajul Islam, <riyaju...@gmail.com
<mailto:riyaju...@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-ma...@northwestern.edu <mailto:l-ma...@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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