LIBMBD ALPHA: Difference between revisions

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LIBMBD_ALPHA = [real array] 

Description: LIBMBD_ALPHA defines the free-atom polarizabilities (bohr) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_ALPHA allows to set values for the free-atom polarizabilities (bohr) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3]. For each atom listed in the POSCAR file, a value has to be provided. The values are internally passed to the first column of the libMBD input free_values described at the page [4].

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_C6AU, LIBMBD_R0AU, Tkatchenko-Scheffler, Many-body dispersion energy

Examples that use this tag

References