It worked. Thank you all for your help.

On 12 July 2018 at 19:50, Peter Blaha <pbl...@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, <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.
>>
>>         _______________________________________________
>>         Wien mailing list
>>         Wien@zeus.theochem.tuwien.ac.at
>>         <mailto:Wien@zeus.theochem.tuwien.ac.at>
>>         http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>         SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to