On Aug 30, 2011, at 8:57 , jchuang wrote: > nbnd= 20 > consider that the highest bands may not be accurately calculated. Try to increase this number 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