Hello, @Giovani: I have tested SCAN-rvv10 with the PP provided in the link. vc-relax works very well with it. Thank you! I just had to use a cutoff at least 200 Ry to get less than 2 meV/atom error.
@All: I'm currently trying B3LYP-D3 (with mt PP files provided on QE website and cutoff larger than 140 Ry), and I get the same oscillations with no damping during a vc-relax. So it's not only PBE0. Something must be wrong with hybrid functionals and vc-relax. Does someone else get the same issue with hybrid functionals? Or am I missing a parameter setting? Below is the main part of the input script (without atom positions). Does someone see something obvious missing to make PBE0 run correctly with vc-relax for a molecular crystal (monoclinic insulator)? Maybe the bfgs algorithm to change? &control calculation='vc-relax', restart_mode='from_scratch', prefix='vc-relax_90_f4e5' pseudo_dir = './../../pseudo/', forc_conv_thr = 1.0d-4, etot_conv_thr = 1.0d-5, nstep = 1000 / &system ibrav=-12, celldm(1)= 12.331406938, celldm(2)= 1.691349322, celldm(3)= 1.128495901, celldm(5)= -0.2193360205, nat= 56, ntyp= 4, input_dft = 'PBE0', vdw_corr = 'dft-d3', ecutwfc = 90 ! 2 meV/atom error ecutfock = 90 nqx1 = 1 nqx2 = 1 nqx3 = 1 / &electrons conv_thr =1.0d-8 / &ions ion_dynamics = 'bfgs' / &cell cell_dynamics = 'bfgs', cell_dofree = 'ibrav', press = 0.0, press_conv_thr = 0.1 / K_POINTS AUTOMATIC 3 2 3 1 1 1 ATOMIC_SPECIES C 12.011 C_ONCV_PBE-1.2.upf H 1.008 H_ONCV_PBE-1.2.upf O 15.999 O_ONCV_PBE-1.2.upf N 14.007 N_ONCV_PBE-1.2.upf ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Giovani Rech <gio.pi.r...@gmail.com> Sent: Saturday, January 30, 2021 12:28 PM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] vc-relax with PBE0 not converging Dear Xavier, I've faced the same issue a while back while using scan-rvv10. The pressure would not converge with the pseudo-potential that I was using (ONCV). For my case (https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36102.html<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.mail-archive.com%2Fusers%40lists.quantum-espresso.org%2Fmsg36102.html&data=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598609312%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=OsEnbXq4P4iScMir%2FNRrGlXWhHbpSGE%2BaporX1oPr7c%3D&reserved=0>) the issue was solved when I changed the PP to one that was built using SCAN. Please try to use one of the PP found here: https://yaoyi92.github.io/scan-tm-pseudopotentials.html<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fyaoyi92.github.io%2Fscan-tm-pseudopotentials.html&data=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598619268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=XGWTblBQMpn92c3Cq9EuiNReSQAkxI3r5eZI97%2FN0sU%3D&reserved=0> or even look for a PP built using PBE0. Hope this helps, Giovani Rech Materials Physics and Advanced Ceramics Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS, Brazil orcid.org/0000-0003-0476-2056<https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Forcid.org%2F0000-0003-0476-2056&data=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598619268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=617XlpxPnbTJLbgJhYF7NAE7zb%2FSMyJIEQF9Fbw6IU0%3D&reserved=0> On Mon, Jan 25, 2021 at 12:19 PM Bidault, Xavier <xavb...@uic.edu<mailto:xavb...@uic.edu>> wrote: Hello, I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 pseudopotential and Grimme D2 correction. Using vc-relax with PBE, the structure converges, no problem. But with PBE0, density and pressure oscillate without dampening (see figure below - Pressure remains negative, and not close to zero). Is there any particular strategy with PBE0? * vc-relax with PBE and then starting from the result and use PBE0? * relax with PBE0 and then vc-relax? * any simulation parameter to change (ion dynamics and/or cell dynamics - currently BFGS)? * any strategy with PBE0? [cid:1775486a5dacb971f161] Thank you, Xavier _______________________________________________ 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%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598629224%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=CB%2FCbrPnq7U53O8IYNZiONJ%2FwU8A1bqNV72VBcmfmgY%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%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598629224%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=MFo%2B5keS7HgcLHamHDNCuGY2V2vx9uHJNRl0VYqdaDY%3D&reserved=0>
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