<div dir="auto"><div>I suspect that if you look carefully your P4/mmm cells are (a+b)/2, (a-b)/2, c wrt to the Fm-3m cell. The parameters are then 1/sqrt(2), 1/sqrt(2), 1; nothing to worry about. Use a visualization program.<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 25, 2020, 07:26 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">What about comparing the distances in the case.outputnn files.<br>
<br>
On 2/25/20 11:38 AM, Abhijeet Jaysingrao Kale (P18PH001) wrote:<br>
> Dear Prof. Blaha,<br>
> <br>
> Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and <br>
> Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn <br>
> by Cd in 25%, 50 % and 75% manner. So, total I will have five systems:-<br>
> (1) Ba2ZnWO6<br>
> (2) Ba2Zn0.25Cd0.75WO6<br>
> (3) Ba2Zn0.50Cd0.50WO6<br>
> (4) Ba2Zn0.25Cd0.75WO6<br>
> (5) Ba2CdWO6<br>
> <br>
> So, I created a 2x2x2 supercell and initialized the calculation. The <br>
> systems 2 and 4 converted into pm-3m that looked okay as I could compare <br>
> the lattice parameters and decide if the generated systems are okay by <br>
> ensuring the lattice parameter of doped systems (i.e. 2,3 &4) lie <br>
> between lattice parameters of 1 and 5. However, system 3 converts into <br>
> P4/mmm (tetragonal). In this case, we can't compare the lattice <br>
> parameters of system 3 with 1 & 5 and ensure the structure. How should I <br>
> overcome this and proceed for further calculations?<br>
> <br>
> Thanks.<br>
> Regards,<br>
> Abhijeet.<br>
> <br>
> On Mon, Feb 24, 2020 at 11:29 PM Abhijeet Jaysingrao Kale (P18PH001) <br>
> <<a href="mailto:kale.2@iitj.ac.in" target="_blank" rel="noreferrer">kale.2@iitj.ac.in</a> <mailto:<a href="mailto:kale.2@iitj.ac.in" target="_blank" rel="noreferrer">kale.2@iitj.ac.in</a>>> wrote:<br>
> <br>
> Dear WIEN2k Users,<br>
> <br>
> I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1<br>
> version. Currently, I am studying A2BB'X6 material. For the same, it<br>
> is required to generate a 2*2*2 supercell. I want to substitute the<br>
> B atom in A2BB'X6 by C. The desired doping percentage are 25% C,<br>
> 50%C and 75%C.<br>
> <br>
> For 25%C and 75%C, the space group of generated supercell changed<br>
> to pm-3m from fm-3m of a pristine unit cell of A2BB'X6 . However,<br>
> with 50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the<br>
> generated supercell exists in a very different space group of P4/mmm<br>
> (tetragonal). I would like to know if both the changes i.e. "fm-3m<br>
> to pm3m" and "fm-3m to P4/mmm" are okay to move on with. If not,<br>
> then please suggest how to deal with it.<br>
> <br>
> Thanks.<br>
> <br>
> regards,<br>
> Abhijeet<br>
> <br>
> <br>
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P.Blaha<br>
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