Wien2k is very good at finding symmetries. You picked a supercell, but instead of leaving it at P1 after your substitutions, it found a smaller cell to use. In 99.999% of cases Wien2k is right about the smaller cell. Assuming that this is an oxide, I would check the BVS (grep Bond *tnn) to see if they are sane. If not, then your structure is probably inappropriate. If they are OK within reasonable tolerances then you are good to go.
On Wed, Jun 23, 2021 at 8:55 AM Anupriya Nyayban <mamani...@gmail.com> wrote: > Dear Prof. Tran., > > I have visualized both the "ABX3_super.struct" and "AB0.5C0.5X3.struct" > file with Vesta but I could not find whether it is okay or not. But I find > the lattice parameters for 2*2*2 ABX3 supercell and AB0.5C0.5X3 are (39.83, > 18.50, 67.33), and (67.33, 19.91, 9.25) respectively. These much changes of > lattice parameter make me think twice. > > > -- > With regards > Anupriya Nyayban > Ph.D. Scholar > Department of Physics > NIT Silchar > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HEQWAL_SKWWCM1877C2ZalzTTd5rEuZh0nBldjblfteSjmcuOKigSnM0q7PPOkGZYkNTtA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HEQWAL_SKWWCM1877C2ZalzTTd5rEuZh0nBldjblfteSjmcuOKigSnM0q7PPOkGpTciuVQ$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi
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