LIBMBD MBD A: Difference between revisions

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{{TAG|LIBMBD_MBD_A}} allows to choose the value of the damping parameter <math>a</math> in the many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. The value is internally passed to the libMBD input '''mbd_a''' described at the page {{cite|libmbd_input}}.
{{TAG|LIBMBD_MBD_A}} allows to choose the value of the damping parameter <math>a</math> in the many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. The value is internally passed to the libMBD input '''mbd_a''' described at the page {{cite|libmbd_input}}.
{{NB|mind| {{TAG|LIBMBD_MBD_A}} can be set only if {{TAG|LIBMBD_XC}}{{=}}none.}}
{{NB|mind| {{TAG|LIBMBD_MBD_A}} can be set only if {{TAG|LIBMBD_XC}}{{=}}none.}}
{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
{{NB|important| This feature is available from VASP.6.4.3 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].
libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].


== Related tags and articles ==
== Related tags and articles ==
{{TAG|LIBMBD_METHOD}},
{{TAG|LIBMBD_METHOD}},
{{TAG|LIBMBD_LIBXC}},
{{TAG|LIBMBD_XC}},
{{TAG|LIBMBD_MBD_BETA}},
{{TAG|LIBMBD_MBD_BETA}},
[[Many-body dispersion energy|Many-body dispersion energy]]
[[Many-body dispersion energy|Many-body dispersion energy]]
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[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]

Latest revision as of 13:58, 19 March 2024

LIBMBD_MBD_A = [real]
Default: LIBMBD_MBD_A = 6.0 

Description: LIBMBD_MBD_A sets 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].


LIBMBD_MBD_A 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_a described at the page [4].

Mind: LIBMBD_MBD_A can be set only if LIBMBD_XC=none.
Important: This feature is available from VASP.6.4.3 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_BETA, Many-body dispersion energy

Examples that use this tag

References