the usage of MVS functional (meta-GGA)

[hyeonseo_park]

Hello all,

I recently read a paper which used MVS (made-very-simple, meta-GGA) functional in VASP. I wanted to use the functional as well in the VASP, but I can't find it on VASP wiki.
Is the functional available in VASP?

Thank you!

[marie-therese.huebsch]

Hi,

I suspect the functional is available via LIBXC. This is a libary that has to be linked upon compilation (linking in makefile.include) and then there are a couple of control tags. See e.g. LIBXC1.

For more information it would be helpful to post the reference and perhaps contact the authors.

Best regards,
Marie-Therese

[fabien_tran1]

Hi,

Note that it is not very clear from the literature what is the correlation component of MVS (different names have been used). Also confusing is that the MVS correlation is in fact a GGA . How to specify MVS in INCAR is the following (via Libxc):

Code: Select all

METAGGA = LIBXC
LIBXC1 = MGGA_X_MVS
LIBXC2 = GGA_C_REGTPSS