[Pw_forum] band population / smearing parameter

Paolo Giannozzi paolo.giannozzi at uniud.it
Tue Dec 10 08:18:57 CET 2013

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


Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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