[QE-users] vc-relax with PBE0 not converging

[Giovani Rech]

Dear Xavier,
I've faced the same issue a while back while using scan-rvv10. The pressure
would not converge with the pseudo-potential that I was using (ONCV). For
my case (
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36102.html)
the issue was solved when I changed the PP to one that was built using SCAN.
Please try to use one of the PP found here:
https://yaoyi92.github.io/scan-tm-pseudopotentials.html or even look for a
PP built using PBE0.

Hope this helps,

*Giovani Rech*

Materials Physics and Advanced Ceramics
Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS, Brazil
orcid.org/0000-0003-0476-2056



On Mon, Jan 25, 2021 at 12:19 PM Bidault, Xavier <xavbdlt at uic.edu> wrote:

> Hello,
>
> I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2
> pseudopotential and Grimme D2 correction.
> Using vc-relax with PBE, the structure converges, no problem.
> But with PBE0, density and pressure oscillate without dampening (see
> figure below - Pressure remains negative, and not close to zero). Is there
> any particular strategy with PBE0?
>
>    - vc-relax with PBE and then starting from the result and use PBE0?
>    - relax with PBE0 and then vc-relax?
>    - any simulation parameter to change (ion dynamics and/or cell
>    dynamics - currently BFGS)?
>    - any strategy with PBE0?
>
>
> Thank you,
> Xavier
>
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