On 6/19/23 16:23, Monteiro Campos de Melo, P.M. (Pedro) via users wrote:
Another question: are there any plans to extend MGGA functionals to
cases with non-collinear spin?
I don't think it is very difficult, but:
Meta-GGA = hard to converge
Non-colinear = hard to converge
Meta-GGA + Non-colinear = hard^2 to converge
Paolo
Cheers,
Pedro
*From: *Fabrizio Ferrari Ruffino <fafer...@sissa.it>
*Date: *Monday, 19. June 2023 at 15:53
*To: *Monteiro Campos de Melo, P.M. (Pedro)
<p.m.monteirocamposdem...@uu.nl>, Quantum ESPRESSO users Forum
<users@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-boun...@lists.quantum-espresso.org> on behalf of
Monteiro Campos de Melo, P.M. (Pedro) via users
<users@lists.quantum-espresso.org>
*Sent:* Monday, June 19, 2023 3:07 PM
*To:* users@lists.quantum-espresso.org <users@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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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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