[Pw_forum] Relax Calculation for ZnO

[Lorenzo Paulatto]

On 10 January 2013 09:01, Angga Fauzi <angga_dito_fauzi at yahoo.com> wrote:

> Dear all QE users,
>
> I am trying to run relax calculation for my ZnO system. There are
> something I want to ask.
>
>    1. In running relax calculation, what occupations should I use? I am
>    trying to use occupations = 'tetrahedra', but it doesn't work.
>
> What do you mean by "it does not work"? Which symptom make you suspect
that it may not be working?

>
>    1. I am afraid if I use occupations = 'smearing', my result
>    calculation doesn't valid since ZnO is a semiconductor, not a metal.
>
> If it is not a metal, you can normally use fixed occupations.


>    1. After my relax calculation is done, should I run a scf calculation
>    again with atomic positions I get from relax calculation?
>
> You only need to for variable cell calculations, and only for code older
that 5.0.

cheers


-- 
Dr. 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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