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 <[email protected]> on behalf of Monteiro Campos de Melo, P.M. (Pedro) via users <[email protected]> Sent: Monday, June 19, 2023 3:07 PM To: [email protected] <[email protected]> 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
_______________________________________________ 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
