Dear Fabrizio, Thank you very much! Best, Michal On Sun, 26 Apr 2020 at 18:31, Fabrizio Ferrari <[email protected]> wrote:
> 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 <[email protected]> > 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 [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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