I've had the same issue a few months ago with QE6.7. I've had to switch to CP2K for this purpose, which is also open source. Note that it's build on a hybrid approach of Gaussian and plane waves basis sets. For the organic systems I simulated, 800+ Ry were required with PBE0, Coulomb truncation and long range correction, for an excellent volume and energy convergence.
Xavier ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.gianno...@gmail.com> Sent: Thursday, October 14, 2021 6:35 AM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Stress in hybrid functional calculations The stress converges _very_ slowly with cutoff. The ultimate test for stress is to compare it with the numerical derivatives of the energy, computed at a _fixed_ number of plane waves. This has been done more than once and I am quite sure that the stress is correctly computed. There are still some problems in variable-cell calculations, though, of unclear origin: https://gitlab.com/QEF/q-e/-/issues/204<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fissues%2F204&data=04%7C01%7Cxavbdlt%40uic.edu%7C8efb9e51915f481c4af108d98f06e97b%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637698082279068798%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=EGQceIcEn7KXch8cFnh7jGlsu2IMNzmDHUFI%2BB9lTDs%3D&reserved=0>. Paolo On Thu, Oct 14, 2021 at 1:17 PM Audrius Alkauskas <audrius.alkaus...@ftmc.lt<mailto:audrius.alkaus...@ftmc.lt>> wrote: Dear all, We have started testing the Quantum Espresso implementation of screened Fock exchange (HSE functional), benchmarking against VASP results (the input file below). As a test case, we took simple bulk diamond. If we calculate the energy as a function of the lattice constant, the resulting equilibrium lattice parameter (3.555 A) and bulk modulus are very similar to the results from VASP, which is nice. However, the calculated stress for the equilibrium lattice parameter is still large (~30 kBar). The stress is linear as a function of the lattice constant and is ~0 for the lattice constant 3.585 A, yielding an offset of about 0.03 A with respect to what I assume is the "correct" HSE value. The value of 3.585 A is much closer to the PBE result. Are there still some issues when calculating stresses with hybrids or we do something wrong? Energies seem OK, stresses not (the error is not huge, but still...) If anybody has any insights, I would be happy to get receive them. Best, Audrius *** Input *** &CONTROL calculation = 'scf' title = 'carbon-cubic-hse-3.556' verbosity = 'high' nstep = 100 tstress = .true. tprnfor = .true. outdir = '/home/vytautas/HSE/C/relax/3.556' etot_conv_thr = 1e-06 forc_conv_thr = 1e-05 pseudo_dir = '.' / &SYSTEM ibrav = 1 celldm = 6.719866103476117 nat = 8 ntyp = 1 nbnd = 24 ecutwfc = 100 ecutrho = 400 ecutfock = 400 input_dft = 'hse' exxdiv_treatment = 'gygi-baldereschi' x_gamma_extrapolation = .true. nqx1 = 4 nqx2 = 4 nqx3 = 4 celldm(1) = 6.719866131544066 / &ELECTRONS electron_maxstep = 300 conv_thr = 1e-08 / &IONS / &CELL / ATOMIC_SPECIES C 12.011 C.upf K_POINTS automatic 4 4 4 0 0 0 ATOMIC_POSITIONS angstrom C 0.0000000000 0.0000000000 0.0000000000 C 1.7780000000 1.7780000000 0.0000000000 C 0.8890000000 0.8890000000 0.8890000000 C 2.6670000000 2.6670000000 0.8890000000 C 0.0000000000 1.7780000000 1.7780000000 C 1.7780000000 0.0000000000 1.7780000000 C 0.8890000000 2.6670000000 2.6670000000 C 2.6670000000 0.8890000000 2.6670000000 -- Audrius Alkauskas Center for Physical Sciences and Technology (FTMC) Vilnius, Lithuania email: audrius.alkaus...@ftmc.lt<mailto:audrius.alkaus...@ftmc.lt> phone: +370 612 22281 www.puntukas.com<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.puntukas.com%2F&data=04%7C01%7Cxavbdlt%40uic.edu%7C8efb9e51915f481c4af108d98f06e97b%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637698082279078757%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=ahE7GaDqRxK5MzV%2FEWXNJ4aeZzPgm%2FDvm%2BV3EPTApYU%3D&reserved=0> / www.ftmc.lt<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.ftmc.lt%2F&data=04%7C01%7Cxavbdlt%40uic.edu%7C8efb9e51915f481c4af108d98f06e97b%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637698082279088719%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=%2BUqG3PsHZpn8q2msWczdSkiw5A3A4SPeNUa1QjP4e7s%3D&reserved=0> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7Cxavbdlt%40uic.edu%7C8efb9e51915f481c4af108d98f06e97b%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637698082279098677%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=pGisrwh8bpGALASazioACamsaIu3NKADEJXHUIg3erY%3D&reserved=0>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=04%7C01%7Cxavbdlt%40uic.edu%7C8efb9e51915f481c4af108d98f06e97b%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637698082279098677%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=8DyxhzPMQ7cJVsJ0dfNGOqgtGN85E7uMtCxkR9hDiPc%3D&reserved=0> -- Paolo Giannozzi, Dip. 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