Moderators: Global Moderator, Moderator
Dear VASP community.
Recently, paper https://doi.org/10.1063/5.0248728 was published that was showing performance of BEEF-vdW functional with vdW correction being set not to DF2, but to TS, MBD@rsSCS, etc. Those calculations were performed with FHI-aims. Is it possible to make similar combos in VASP?
Best regards,
Dmitry
Hi,
The semilocal part (BEEF) can be used via the external library Libxc with
Code: Select all
GGA = LIBXC
LIBXC1 = GGA_XC_BEEFVDW
or alternatively via the external library libbeef with
Code: Select all
GGA = BF
See GGA for more details about these libraries.
The vdW correction TS and MBD@rsSCS can be added with IVDW=2 and 202, respectively. The parameters \(s_R\) and \(\beta\) in Table I of the paper can be set with the INCAR tag VDW_SR, see Tkatchenko-Scheffler method and Many-body dispersion energy for more details. The other methods MBD-NL and XDM are not implemented in VASP.
A recommendation would be to try to reproduce some of the BEEF-TS and BEEF-MBD@rsSCS results in the paper. If you do it, this would be great if you could report us if agreement with FHI-aims is obtained.