[QE-users] Using SCAN functionals with QE 7.2

[Paolo Giannozzi]

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 <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
> 
> 	
> 
> You don't often get email from faferrar at sissa.it. Learn why this is 
> important <https://aka.ms/LearnAboutSenderIdentification>
> 
> 	
> 
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222