Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.00000 E-top -200.00000
I have tried all corrections in related files and also checked the structure file, it is generated successfully without any error. I have also done supercell calculations with zincblende structure, without any such type of error. Please guide my by your suggestions , how to rectify the problem. Many thanks with kind regards, Pooja Rana -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110521/241e3f0a/attachment.htm>
