Hello, in general yes, but how depends a bit on the version you are using. In 6.5 it is sufficient to enforce it from input by putting input_dft='GGA_XC_HLE16' in &system in the input file. However I recommend you to use the develop version of QE, since there is a quite recent factor 2 correction in one of the gga terms of the potential that is missing in v6.5 when libxc is used. Best regards, Fabrizio
On Sun, Apr 26, 2020 at 6:40 PM Michal Krompiec <michal.kromp...@gmail.com> wrote: > Dear all, > is it possible to use libxc functionals not listed in Modules/funct.f90? > If so, how? > Specifically, I’d like to try HLE16 (GGA_XC_HLE16 (id=545) in libxc). > Thanks, > Michal Krompiec > Merck KGaA > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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