[QE-users] vc-relax with PBE0 and QE6.7

[Lorenzo Paulatto]

Yes. It mostly depends on the choice of nq1x, nq2x and nq3x. Local-density is linear in the number of k-points, but exact exchange is quadratic, and it can get slow very quickly

Lorenzo Paulatto - Paris
On Jan 21 2021, at 4:14 pm, Bidault, Xavier <xavbdlt at uic.edu> wrote:
>
> Thank you, Giuseppe. I tried with ONCV SG15 PP library and it went fine. However I wasn't expecting PBE0 to be so much longer than PBE for the same calculation. I don't have yet the whole convergence curve w.r.t. cutoff, but with the same convergence parameters, same k-point grid... PBE0 is 300-400x slower than PBE for an SCF calculation. Is it the right order of magnitude?
>
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Sent: Wednesday, January 20, 2021 6:22 AM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] vc-relax with PBE0 and QE6.7
>
>
>
> Dear Xavier
> Forces can be calculated in the case of PBE0 and other hybrid EXX
> functionals if you use norm-conserving (NC) pseudopotentials. No,
> there is no way to perform calculations without pseudopotentials in QE.
> HTH
> Giuseppe
>
> Quoting "Bidault, Xavier" <xavbdlt at uic.edu>:
> > Hello,
> >
> > I would like to run a geometry optimization (vc-relax) using PBE0
> > and QE6.7. I got the following error message:
> > Error in routine setup (1):
> > forces for hybrid functionals + US/PAW not implemented
> >
> >
> > I guess this means I have to rely on another software, don't I? Or
> > is there a way to discard the need of PP with PBE0 and QE6.7?
> >
> > Thank you,
> > Xavier
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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