LIBMBD_MBD_BETA

From VASP Wiki
Revision as of 11:18, 19 March 2024 by Huebsch (talk | contribs)

LIBMBD_MBD_BETA = [real]
Default: LIBMBD_MBD_BETA = value that was determined for the exchange-correlation functional set with LIBMBD_XC 

Description: LIBMBD_MBD_BETA sets the value of the scaling factor (usually denoted ) in the many-body methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_MBD_BETA allows to choose the value of the damping parameter in the many-body methods as implemented in the library libMBD of many-body dispersion methods[1][2][3]. The value is internally passed to the libMBD input mbd_beta described at the page [4]. LIBMBD_MBD_BETA is the same as the VDW_SR tag that is used for the VASP implementation of the many-body methods.

Mind: LIBMBD_MBD_BETA can be set only if LIBMBD_XC=none.
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, LIBMBD_XC, LIBMBD_MBD_A, Many-body dispersion energy

Examples that use this tag

References