LIBMBD_MBD_A

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Revision as of 16:28, 7 February 2024 by Ftran (talk | contribs)

LIBMBD_MBD_A = [real]
Default: LIBMBD_MBD_A = 6.0 

Description: LIBMBD_MBD_A sets the value of the damping parameter in one of the many-body methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_MBD_A allows to choose the value of the damping parameter in one of 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_a described at the page [4].

Mind: LIBMBD_TS_SR 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, Many-body dispersion energy

Examples that use this tag

References