LIBMBD XC: Difference between revisions

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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.
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.6.5.0 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 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