Do you remember my recent comments about bad models? What are standard values for Li-C bond length, and what are yours?
-- 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 On Sat, Oct 9, 2021, 12:45 AM shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Wien2k users, > > I have started to simulate the total energy of a > structure (file attached) & obtain an error at the 2nd cycle as below; > > Error in LAPW2 > 'LAPW2' - semicore band-ranges too large, ghostbands ? > > Any response is eagerly awaited. > > 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!COgyS292nxxyNU98xvqX30x-SsH-ZG0AVIWTnS0WBHtEsKNakYJeVISEkFpr-2qrEVH6Vg$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!COgyS292nxxyNU98xvqX30x-SsH-ZG0AVIWTnS0WBHtEsKNakYJeVISEkFpr-2p_7K4STA$ >
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