[Wien] Regarding supercell

[Riyajul Islam]

It worked. Thank you all for your help.


On 12 July 2018 at 19:50, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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