LIBMBD VDW PARAMS KIND: Difference between revisions

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{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|ts {{!}} tssurf}}
{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|ts {{!}} tssurf}}


Default: {{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts
Default: {{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts (default in libMBD)


Description: {{TAG|LIBMBD_VDW_PARAMS_KIND}} sets the type of free-atom van der Waals parameters are used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
Description: {{TAG|LIBMBD_VDW_PARAMS_KIND}} sets the type of free-atom van der Waals parameters that are used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
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{{TAG|LIBMBD_VDW_PARAMS_KIND}} allows to choose the set of van der Waals parameters from either the original Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} ({{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts) or its variant that was designed to be more accurate for systems with surface{{cite|ruiz:prb:2016}} ({{TAG|LIBMBD_VDW_PARAMS_KIND}}=tssurf). The value is internally passed to the libMBD input '''vdw_params_kind''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_VDW_PARAMS_KIND}} is similar to the {{TAG|LTSSURF}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
{{TAG|LIBMBD_VDW_PARAMS_KIND}} allows to choose the set of van der Waals parameters from either the original Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} ({{TAG|LIBMBD_VDW_PARAMS_KIND}}=ts) or its variant that was designed to be more accurate for systems with surface{{cite|ruiz:prb:2016}} ({{TAG|LIBMBD_VDW_PARAMS_KIND}}=tssurf). The value is internally passed to the libMBD input '''vdw_params_kind''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_VDW_PARAMS_KIND}} is similar to the {{TAG|LTSSURF}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
{{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]].


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<!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]-->
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]

Latest revision as of 13:57, 19 March 2024

LIBMBD_VDW_PARAMS_KIND = ts | tssurf 

Default: LIBMBD_VDW_PARAMS_KIND=ts (default in libMBD)

Description: LIBMBD_VDW_PARAMS_KIND sets the type of free-atom van der Waals parameters that 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 set of van der Waals parameters from either the original Tkatchenko-Scheffler method[4] (LIBMBD_VDW_PARAMS_KIND=ts) or its variant that was designed to be more accurate for systems with surface[5] (LIBMBD_VDW_PARAMS_KIND=tssurf). The value is internally passed to the libMBD input vdw_params_kind described at the page [6]. 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.6.4.3 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, Tkatchenko-Scheffler method, Many-body dispersion energy

Examples that use this tag

References