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 <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 You don't often get email from fafer...@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-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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