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" <xavb...@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.matti...@ism.cnr.it>
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