[QE-users] vc-relax with PBE0 not converging
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Feb 11 18:03:21 CET 2021
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.giannozzi at gmail.com>
wrote:
> 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
>
>
--
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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