[Pw_forum] Question on Fractional occupation used to generate Mg.pw91-np-van.UPF

[Lorenzo Paulatto]

On 27 July 2012 20:07, Derek Stewart <stewart at cnf.cornell.edu> wrote:

> I would like to use the PW91 Mg pseudopotential for some calculations,
> but I noticed something odd in the occupation listed at the beginning of
> the pseudopotential.
>
> Dear Derek,
a good quality pseudopotential works in a vast range of conditions, not
only in the generation occupations. I.e. if the pseudo is well tested, no
need to worry: the pw.x code will still use the "right" number of
electrons, your cell won't be charged.

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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