Should work now: see https://gitlab.com/QEF/q-e/-/merge_requests/1327, notably PW/src/hinit1.f90
Paolo On Wed, Feb 10, 2021 at 7:51 PM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > 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. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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