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

[Bidault, Xavier]

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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E-mail: <giuseppe.mattioli at ism.cnr.it>

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