N.B., if you want to see if there is, for instance, a JT or similar distortion of the cubic you would have to break symmetry. Think what the symmetry of a cubic structure is...
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Sun, Jun 14, 2020, 16:35 Laurence Marks <laurence.ma...@gmail.com> wrote: > To repeat, in cubic all your atoms are at high symmetry sites so internal > relaxation is not possible. User error, the program is telling you. Please > think it through. > > N.B., to compare at the end you will need to convert everything to the > smallest RMTs. > > _____ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu >
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