Thank you Prof. Marks, yes the composition is same & also the k-points are same. For 10% uncertainty I would go and complete the calculation for structure 2.
On Tue, 19 Mar 2024 at 22:07, Laurence Marks <[email protected]> wrote: > Assuming that the composition is the same and the technical parameters are > comparable, I would say that there is a 90% probability that the one that > converged in 25 iterations is lower in energy -- and a 10% uncertainty. > > --- > Professor Laurence Marks (Laurie) > www.numis.northwestern.edu > https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Tue, Mar 19, 2024, 21:25 shamik chakrabarti <[email protected]> > wrote: > >> Dear Wien2k users, >> >> I have a basic question regarding convergence >> achieved in structural model. If we see that one type of structure (with >> definite space group symmetry) converge smoothly with much less number of >> iteration ~ 25 iterations while another type of structure with primitive >> lattice converge with a large number iterations ~ 100 iterations, can we >> qualitatively conclude that structure 1 is more stable & correct structure >> in comparison to structure 2, before simulating energy of the two >> structures for comparison. >> >> Looking forward to your response eagerly. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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