LIBMBD METHOD: Difference between revisions

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{{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method''' at the page {{cite|libmbd_input}}).
{{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method''' at the page {{cite|libmbd_input}}).
{{NB|Mind| Note that the use of the mbd-nl method{{cite|hermann:prl:2020}} is currently not possible, since the associated atomic polarizabilities and semilocal functional are currently not implemented in VASP.}}
{{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.6.5.0 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]].

Revision as of 18:58, 9 February 2024

LIBMBD_METHOD = [string]
Default: LIBMBD_METHOD = mbd-rsscs (default in libMBD) 

Description: LIBMBD_METHOD selects one of the methods available in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_METHOD can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see method at the page [4]).

Note that the use of the mbd-nl method[5] is currently not possible, since the associated atomic polarizabilities and semilocal functional are currently not implemented in VASP.
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[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Related tags and articles

LIBMBD_XC, LIBMBD_TS_D, LIBMBD_TS_SR, LIBMBD_MBD_A, LIBMBD_MBD_BETA, LIBMBD_VDW_PARAMS_KIND, LIBMBD_ALPHA, LIBMBD_C6AU, LIBMBD_R0AU, LIBMBD_N_OMEGA_GRID, LIBMBD_K_GRID, LIBMBD_K_GRID_SHIFT, LIBMBD_PARALLEL_MODE, Tkatchenko-Scheffler method, Many-body dispersion energy

Examples that use this tag

References