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
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