LIBMBD_VDW_PARAMS_KIND

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LIBMBD_VDW_PARAMS_KIND = ts | tssurf 

Default: LIBMBD_VDW_PARAMS_KIND=ts (default in libMBD)

Description: LIBMBD_VDW_PARAMS_KIND sets the type of free-atom van der Waals parameters that are used for the methods implemented in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_VDW_PARAMS_KIND allows to choose the set of van der Waals parameters from either the original Tkatchenko-Scheffler method[4] (LIBMBD_VDW_PARAMS_KIND=ts) or its variant that was designed to be more accurate for systems with surface[5] (LIBMBD_VDW_PARAMS_KIND=tssurf). The value is internally passed to the libMBD input vdw_params_kind described at the page [6]. LIBMBD_VDW_PARAMS_KIND is similar to the LTSSURF tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.

Important: This feature is available from VASP.6.5.0 onwards that needs to be compiled with -DLIBMBD.

libMBD is a separate library package that has to be downloaded[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Related tags and articles

LIBMBD_METHOD, Tkatchenko-Scheffler method, Many-body dispersion energy

Examples that use this tag

References