My observation is that BVS numbers are not an absolute metric, so I would not be concerned with a change of 0.1-0.2 between structures or from the nominal values (e.g. 1.0 for halides).
I find them most useful to screen initial structures, or CIF files. If you were to find, for instance, an oxygen atom with a BVS of 1.0, fluorine with 2.0 or sodium with 2.0 then it is 99% certain that something is very wrong. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Thu, Jun 24, 2021, 01:48 Anupriya Nyayban <mamani...@gmail.com> wrote: > Dear Prof. Marks, > > Thank you for the suggestion!! It's a halide system. I have observed that > BVS values of atoms in the optimized ABX3 and AB0.5C0.5X3 systems and found > them to be almost the same. I just querulous about the range of the > "reasonable tolerance" for BVS values. > > -- > 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!ChoUkoEn4m_IZPk1SxeDw8nDd3i9TO78wsbrFk3-kzDHCxLp06hU2_U0OryINjJV3gJ0LA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!ChoUkoEn4m_IZPk1SxeDw8nDd3i9TO78wsbrFk3-kzDHCxLp06hU2_U0OryINjKv-R8CSA$ >
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