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 <[email protected]> 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 <[email protected]> on behalf of Giuseppe > Mattioli <[email protected]> > Sent: Wednesday, January 20, 2021 6:22 AM > To: [email protected] <[email protected]> > 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" <[email protected]>: > > 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: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7Cxavbdlt%40uic.edu%7Cb283a1a22511428303b508d8bd3e127e%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637467421621058448%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=nSRscevBNWTxUvuucpoteZlKTo5Ug%2BAIDVIuFATokZo%3D&reserved=0) > users mailing list [email protected] > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=04%7C01%7Cxavbdlt%40uic.edu%7Cb283a1a22511428303b508d8bd3e127e%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637467421621058448%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=rX2etOAO2hyg7NB6ciuRHq0zJzJnPRIjQjTU4hyVGIs%3D&reserved=0 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
