[QE-users] vc-relax with PBE0 not converging
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Feb 10 19:51:13 CET 2021
On Wed, Feb 10, 2021 at 3:58 PM Bidault, Xavier <xavbdlt at 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 <xavbdlt at uic.edu>
> *Sent:* Tuesday, February 2, 2021 2:05 PM
> *To:* Quantum ESPRESSO users Forum <users at 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-bounces at lists.quantum-espresso.org> on behalf of
> Giovani Rech <gio.pi.rech at gmail.com>
> *Sent:* Saturday, January 30, 2021 12:28 PM
> *To:* Quantum ESPRESSO users Forum <users at 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 <xavbdlt at 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
>
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--
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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