[Wien] Regarding supercell

[Peter Blaha]

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, <riyajul80 at gmail.com 
> <mailto: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 <mailto: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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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