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

[Paolo Giannozzi]

Maybe the same problem reported here?
   https://gitlab.com/QEF/q-e/-/issues/204
Paolo

On Mon, Jan 25, 2021 at 4:19 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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