LIBMBD TS D: Difference between revisions

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{{TAG|LIBMBD_TS_D}} allows to choose the value of the damping parameter <math>d</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}}. The value is internally passed to the libMBD input '''ts_d''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_TS_D}} is the same as the {{TAG|VDW_D}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
{{TAG|LIBMBD_TS_D}} allows to choose the value of the damping parameter <math>d</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}}. The value is internally passed to the libMBD input '''ts_d''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_TS_D}} is the same as the {{TAG|VDW_D}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
{{NB|mind| {{TAG|LIBMBD_TS_D}} can be set only if {{TAG|LIBMBD_XC}}{{=}}none.}}
{{NB|mind| {{TAG|LIBMBD_TS_D}} 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]].



Latest revision as of 13:59, 19 March 2024

LIBMBD_TS_D = [real]
Default: LIBMBD_TS_D = 20 

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


LIBMBD_TS_D allows to choose the value of the damping parameter 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_d described at the page [5]. LIBMBD_TS_D is the same as the VDW_D tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.

Mind: LIBMBD_TS_D 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[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, LIBMBD_TS_SR, Tkatchenko-Scheffler method

Examples that use this tag

References