Hi Michal, at present libbeef is used by QE only for GGA. The libxc functional 'mgga_x_mbeefvdw' formally appears as an ordinary mGGA functional, with no dependence on extra parameters, so I would say that, at least formally, it is possible to use it as an input_dft. That said, I don't know much about vdW and can't say if the program will converge properly or not to the expected results with that choice. Hope it helps, Fabrizio
On Fri, Sep 11, 2020 at 10:03 AM Michal Krompiec <[email protected]> wrote: > Hello, > Is it possible to use the MGGA mBEEF-vdW in QE? (via libbeef or libxc) > Best regards, > 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
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