[Pw_forum] convergence

[Paolo Giannozzi]

On Mon, 2014-04-28 at 18:33 +0200, Tommaso Francese wrote:

>                  occupations = 'tetrahedra' ,

tetrahedra are not in principle suitable for scf calculations ...

>                     smearing = 'marzari-vanderbilt' 

... and this option is incompaticle with the previous one

P.

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