LIBMBD_VDW_PARAMS_KIND

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LIBMBD_VDW_PARAMS_KIND = ts | tssurf 

Default: LIBMBD_VDW_PARAMS_KIND=ts

Description: LIBMBD_VDW_PARAMS_KIND allows to select which free-atom van der Waals parameters 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 value of the scaling factor in the Tkatchenko-Scheffler method[4] as implemented in the library libMBD of many-body dispersion methods[1][2][3]. The value is internally passed to the libMBD input ts_sr described at the page [5]. 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

Examples that use this tag

References