[QE-users] Using SCAN functionals with QE 7.2

Mon Jun 19 16:23:22 CEST 2023

Dear Fabrizio,

Thank you for you quick reply. Yes, I was using vdw_corr = 'grimme-d3', and the default dftd3_version=3. Changing it to ‘grimme-d2’ was enough to let calculation run.

Another question: are there any plans to extend MGGA functionals to cases with non-collinear spin?

Cheers,
Pedro

From: Fabrizio Ferrari Ruffino <faferrar at sissa.it>
Date: Monday, 19. June 2023 at 15:53
To: Monteiro Campos de Melo, P.M. (Pedro) <p.m.monteirocamposdemelo at uu.nl>, Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: Using SCAN functionals with QE 7.2
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Hello,
are you using dftd3? If so, which dftd3_version (input file)?
Only some selected functionals are allowed with dftd3, scan is usable with version 4 only.

Cheers,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Monteiro Campos de Melo, P.M. (Pedro) via users <users at lists.quantum-espresso.org>
Sent: Monday, June 19, 2023 3:07 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Using SCAN functionals with QE 7.2

Hello,

I am trying to use the SCAN functional with QE 7.2 and libxc 5.2.3. I have found some older threads about what value to assign to input_dft, but all the following have failed so far:

“scan”

“r2scan”

“rvv10-scan”

“XC-000i-000i-000i-000i-263L-292L“

“XC-001i-004i-013i-vdw2”

The code stops and prints the error message:

“””

program stopped due to: functional name unknown

STOP must stop!

“””

Could you provide me any guidance on how to overcome this? Is this an issue with the libxc version?

Kind regards,

Pedro Melo
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