I doubt that anyone can give you a sensible answer without more information, for instance kmesh, RKMAX, sp or not, AFM or FM. which W2k version, is it B3LYP GGA or hybrid?
Addendum. This looks like a slightly disordered spinel. Why P1, almost certainly that is wrong. On Sat, Mar 20, 2021 at 6:20 AM shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Wien2k users, > > I am running a simulation on a compound (str file attached) with B3LYP. It > shows error (as given below) at the 2nd cycle of the iteration > 'SELECT' - no energy limits found for atom 10 L= 0 > > 'SELECT' - E-bottom -1.47145 E-top -200.00000 > > I am attaching the struct file herewith this mail. > > Looking forward to your reply. > > with regards > -- > > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-pM85qyjOvjQyv-JLx30t1biZW7IQiBq-Pl5Da4fAQY67NRmquFpiw9w1Uv76z4wgF7eA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-pM85qyjOvjQyv-JLx30t1biZW7IQiBq-Pl5Da4fAQY67NRmquFpiw9w1Uv76wmAuqQWw$ > -- 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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