On Nov 5, 2011, at 11:53 , WF wrote: > Is it necessary to rerun SCF with a large ?nbnd? >
no: you may increase nbnd in the non-scf step and re-run the non-scf calculation P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
