On Mon, 2013-12-09 at 16:23 -0600, Partha Pal wrote: > But I do not understand why the code returns "0" occupation number for > all bands when I use "calculation='bands' because that is when I add > more k-points and would ideally then want the occupation numbers.
because occupation numbers are not (and should not be) computed in a 'bands' calculation, that can be performed for any specified list of k-points; 'nscf' assumes instead that the k-point grid is suitable for a self-consistent calculation, computes the Fermi energy, occupation numbers, everything except the self-consistent charge which is kept fixed. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
