On Wed, Feb 10, 2021 at 3:58 PM Bidault, Xavier <xavb...@uic.edu> wrote:
So I really wonder what's wrong with QE > So do I, but, you know, it is not always that simple to find what doesn't work and why and how to fix it. Anyway, please see the new comment at the link I sent previously ( https://gitlab.com/QEF/q-e/-/issues/204 ) Paolo , concerning the same simulation using hybrid functionals? > > Best, > Xavier > ------------------------------ > *From:* Bidault, Xavier <xavb...@uic.edu> > *Sent:* Tuesday, February 2, 2021 2:05 PM > *To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > *Subject:* Re: [QE-users] vc-relax with PBE0 not converging > > 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> 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? > > > 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 > 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> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. 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