LIBMBD XC: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(9 intermediate revisions by 2 users not shown)
Line 8: Line 8:
{{TAG|LIBMBD_XC}} allows to choose the exchange-correlation functional that determines which set of damping parameters is used in the methods available in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input '''xc''' described at the page {{cite|libmbd_input}}.
{{TAG|LIBMBD_XC}} allows to choose the exchange-correlation functional that determines which set of damping parameters is used in the methods available in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input '''xc''' described at the page {{cite|libmbd_input}}.


The possible choices depend on the dispersion method selected with the {{TAG|LIBMBD_METHOD}} tag and are listed in the file mbd_damping.F90 of the libMBD source code. If {{LIBMBD_XC}}=none is chosen, then no set of damping parameters is selected and, instead, it is possible to set the parameters manually with either the {{TAG|LIBMBD_TS_D}} and {{TAG|LIBMBD_TS_SR}} tags or the {{TAG|LIBMBD_MBD_A}} and {{TAG|LIBMBD_MBD_BETA}}.
The possible choices depend on the dispersion method selected with the {{TAG|LIBMBD_METHOD}} tag and are listed in the file mbd_damping.F90 of the libMBD source code. If {{TAG|LIBMBD_XC}}=none is chosen, then no set of damping parameters is selected and either {{TAG|LIBMBD_TS_SR}} or {{TAG|LIBMBD_MBD_BETA}} has to be set.
{{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]].


{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
== Related tags and articles ==
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]].
{{TAG|LIBMBD_METHOD}}


{{sc|LIBMBD_XC|Examples|Examples that use this tag}}
{{sc|LIBMBD_XC|Examples|Examples that use this tag}}
Line 19: 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_XC = pbe | pbe0 | hse | blyp | b3lyp | revpbe | am05 | none 

Default: The functional set by the GGA, METAGGA or XC tag

Description: LIBMBD_XC sets the exchange-correlation functional for the setting of damping parameters used in the methods available in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_XC allows to choose the exchange-correlation functional that determines which set of damping parameters is used in the methods available in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input xc described at the page [4].

The possible choices depend on the dispersion method selected with the LIBMBD_METHOD tag and are listed in the file mbd_damping.F90 of the libMBD source code. If LIBMBD_XC=none is chosen, then no set of damping parameters is selected and either LIBMBD_TS_SR or LIBMBD_MBD_BETA has to be set.

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

Examples that use this tag

References