[QE-users] Advices on ralaxing perovskite supercells

[Paolo Giannozzi]

If you haven't already done it, add a small smearing, as for a metal, even
if the system is an insulator.

Paolo

On Mon, Mar 16, 2020 at 3:00 PM Weißhoff, Laura <
lweissho at students.uni-mainz.de> wrote:

> Dear QE Users,
>
>
> I have a question regarding the Topic "Advices on ralaxing perovskite
> supercells" from Luiz G. D. Silveira.
>
>
> Since I am trying to relax a perovskite as well and it neither works for
> me, I was wondering if there was a solution for the Problem and if you can
> help me as well.
>
>
> Thanks in advance and best regards,
>
> Laura
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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