[QE-users] vc-relax with PBE0 not converging
Bidault, Xavier
xavbdlt at uic.edu
Tue Feb 2 21:05:10 CET 2021
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<mailto: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?
[cid:1775486a5dacb971f161]
Thank you,
Xavier
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