[QE-users] How to enable M05-2x in QE

Paolo Giannozzi p.giannozzi at gmail.com
Sun Jan 20 09:48:38 CET 2019

Yes, you have to modify the fortran code (a "script" is something
different): funct.f90 and functionals.f90, likely (look for occurrencies
of__LIBXC). . Currently it is a little but awkward to do that. It will be
easier hopefully in the future


On Sun, Jan 20, 2019 at 7:45 AM ? ?? <alingjing at outlook.com> wrote:

> Dear all,
> I’m trying to use QE to perform M05-2x calculation. I know QE is linked
> with libxc which contains M05-2X functional. In the QE/modules/funct.f90,
> M05-2x is not listed. So do I need to manually change the script of
> funct,f90 to enable M05-2X after QE is linked with M05-2X? Are there any
> other script that I need to modify?
> Thanks A lot for any help
> Jing
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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
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