LIBMBD TS SR: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(2 intermediate revisions by one other user not shown)
Line 6: Line 6:
{{TAG|LIBMBD_TS_SR}} allows to choose 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}}. The value is internally passed to the libMBD input '''ts_sr''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_TS_SR}} is similar to the {{TAG|VDW_SR}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
{{TAG|LIBMBD_TS_SR}} allows to choose 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}}. The value is internally passed to the libMBD input '''ts_sr''' described at the page {{cite|libmbd_input}}. {{TAG|LIBMBD_TS_SR}} is similar to the {{TAG|VDW_SR}} tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
{{NB|mind| {{TAG|LIBMBD_TS_SR}} can be set only if {{TAG|LIBMBD_XC}}{{=}}none.}}
{{NB|mind| {{TAG|LIBMBD_TS_SR}} 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]].


Line 21: Line 21:


----
----
<!--[[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 14:00, 19 March 2024

LIBMBD_TS_SR = [real]
Default: LIBMBD_TS_SR = value that was determined for the exchange-correlation functional set with LIBMBD_XC 

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_TS_SR 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_TS_SR is similar to the VDW_SR 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.6.4.3 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_D, Tkatchenko-Scheffler method

Examples that use this tag

References