[Pw_forum] Smearing and tot_magnetization

Paolo Giannozzi giannozz at democritos.it
Tue Jun 21 21:52:19 CEST 2011

On Jun 21, 2011, at 19:41 , ar_ma86 at libero.it wrote:

>    I'm new with pw

definitely so: http://www.quantum-espresso.org/wiki/index.php/Pw_users,
notably the second item.

> I guess that fixing total magnetization the program fixes the
> occupation numbers of the bands and so it cannot make a
> smearing. But is it correct?

it is

> are the two options compatible or not?


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

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