LIBMBD VDW PARAMS KIND: Difference between revisions

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{{DISPLAYTITLE:LIBMBD_VDW_PARAMS_KIND}}
{{DISPLAYTITLE:LIBMBD_VDW_PARAMS_KIND}}
{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}}
{{TAGDEF|LIBMBD_VDW_PARAMS_KIND|[string]|ts {{!}} | tssurf}}


Description: {{TAG|LIBMBD_TS_SR}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
Description: {{TAG|LIBMBD_TS_SR}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.

Revision as of 10:58, 8 February 2024

LIBMBD_VDW_PARAMS_KIND = [string]
Default: LIBMBD_VDW_PARAMS_KIND = ts | 

Description: LIBMBD_TS_SR sets the value of the scaling factor in the Tkatchenko-Scheffler method[1] as implemented in the library libMBD of many-body dispersion methods[2][3][4].


LIBMBD_VDW_PARAMS_KIND allows to choose the value of the scaling factor in the Tkatchenko-Scheffler method[1] as implemented in the library libMBD of many-body dispersion methods[2][3][4]. The value is internally passed to the libMBD input ts_sr described at the page [5]. LIBMBD_VDW_PARAMS_KIND is similar to the LTSSURF tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.

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[3] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Related tags and articles

LIBMBD_METHOD, LIBMBD_XC, Tkatchenko-Scheffler method

Examples that use this tag

References