On Jan 12, 2013, at 14:47 , Mike Marchywka wrote: > Could not bracket Fermi level though may you need a few more Kohn-Sham states 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