LIBMBD METHOD - Revision history

Singraber at 10:48, 16 March 2026

2026-03-16T10:48:02Z

← Older revision		Revision as of 10:48, 16 March 2026
Line 2:		Line 2:
	{{TAGDEF\|LIBMBD_METHOD\|[string]\|mbd-rsscs (default in libMBD)}}		{{TAGDEF\|LIBMBD_METHOD\|[string]\|mbd-rsscs (default in libMBD)}}

	Description: {{TAG\|LIBMBD_METHOD}} selects one of the methods available in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. Only used when {{~~TAGO~~\|IVDW\|14}}.		Description: {{TAG\|LIBMBD_METHOD}} selects one of the methods available in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. Only used when {{TAG\|IVDW\|14}}.
	----		----
	{{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}}).

Ftran at 14:27, 18 November 2025

2025-11-18T14:27:09Z

← Older revision		Revision as of 14:27, 18 November 2025
Line 8:		Line 8:
	{{NB\|important\| This feature is available from VASP.6.4.3 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]].}}
	{{NB\|warning\|		{{NB\|warning\|
	*There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.		*There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD. See [[Known issues\|known issues]] for a patch.
	*It is recommended to compile libMBD without ScaLAPACK/MPI, otherwise nudged elastic bands (NEB) calculations will not run properly and produce wrong results.}}		*It is recommended to compile libMBD without ScaLAPACK/MPI, otherwise nudged elastic bands (NEB) calculations will not run properly and produce wrong results.}}
	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]].

Ftran at 14:19, 18 November 2025

2025-11-18T14:19:12Z

← Older revision		Revision as of 14:19, 18 November 2025
Line 7:		Line 7:
	{{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\|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.6.4.3 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]].}}
	{{NB\|warning\| There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.}}		{{NB\|warning\|
			*There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.
			*It is recommended to compile libMBD without ScaLAPACK/MPI, otherwise nudged elastic bands (NEB) calculations will not run properly and produce wrong results.}}
	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]].

Ftran at 14:04, 18 November 2025

2025-11-18T14:04:42Z

← Older revision		Revision as of 14:04, 18 November 2025
Line 7:		Line 7:
	{{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\|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.6.4.3 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]].}}
			{{NB\|warning\| There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.}}
	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]].

Miranda.henrique at 15:08, 24 October 2025

2025-10-24T15:08:03Z

← Older revision		Revision as of 15:08, 24 October 2025
Line 2:		Line 2:
	{{TAGDEF\|LIBMBD_METHOD\|[string]\|mbd-rsscs (default in libMBD)}}		{{TAGDEF\|LIBMBD_METHOD\|[string]\|mbd-rsscs (default in libMBD)}}

	Description: {{TAG\|LIBMBD_METHOD}} selects one of the methods available in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_METHOD}} selects one of the methods available in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. Only used when {{TAGO\|IVDW\|14}}.
	----		----
	{{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}}).

Ftran at 14:01, 19 March 2024

2024-03-19T14:01:46Z

← Older revision		Revision as of 14:01, 19 March 2024
Line 6:		Line 6:
	{{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\|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.6.4.3 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]].

Huebsch at 11:11, 19 March 2024

2024-03-19T11:11:07Z

← Older revision		Revision as of 11:11, 19 March 2024
Line 32:		Line 32:

	----		----
	~~<!--~~[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]~~-->~~		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]

Huebsch: Huebsch moved page Construction:LIBMBD METHOD to LIBMBD METHOD without leaving a redirect

2024-03-19T11:10:53Z

Huebsch moved page Construction:LIBMBD METHOD to LIBMBD METHOD without leaving a redirect

← Older revision	Revision as of 11:10, 19 March 2024
(No difference)

Ftran at 19:00, 9 February 2024

2024-02-09T19:00:05Z

← Older revision		Revision as of 19:00, 9 February 2024
Line 5:		Line 5:
	----		----
	{{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\|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]].

Ftran at 18:58, 9 February 2024

2024-02-09T18:58:53Z

← Older revision		Revision as of 18:58, 9 February 2024
Line 5:		Line 5:
	----		----
	{{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]].

← Older revision		Revision as of 14:19, 18 November 2025
Line 7:		Line 7:
	{{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\|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.6.4.3 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]].}}
	{{NB\|warning\| There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.}}		{{NB\|warning\|
			*There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.
			*It is recommended to compile libMBD without ScaLAPACK/MPI, otherwise nudged elastic bands (NEB) calculations will not run properly and produce wrong results.}}
	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]].

← Older revision		Revision as of 14:04, 18 November 2025
Line 7:		Line 7:
	{{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\|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.6.4.3 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]].}}
			{{NB\|warning\| There is a severe bug in VASP.6.5.1 and previous versions: during a geometry relaxation, the new atomic positions and cell parameters are not passed to libMBD.}}
	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]].

← Older revision		Revision as of 14:01, 19 March 2024
Line 6:		Line 6:
	{{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\|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.6.4.3 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]].

← Older revision		Revision as of 19:00, 9 February 2024
Line 5:		Line 5:
	----		----
	{{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\|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]].

← Older revision		Revision as of 18:58, 9 February 2024
Line 5:		Line 5:
	----		----
	{{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]].