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

[Giuseppe Mattioli]

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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>