LIBMBD ALPHA - Revision history

Ftran at 13:59, 19 March 2024

2024-03-19T13:59:02Z

← Older revision		Revision as of 13:59, 19 March 2024
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	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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 11:30, 19 March 2024

2024-03-19T11:30:52Z

← Older revision		Revision as of 11:30, 19 March 2024
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	----		----
	~~<!--~~[[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 ALPHA to LIBMBD ALPHA without leaving a redirect

2024-03-19T11:30:29Z

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

← Older revision	Revision as of 11:30, 19 March 2024
(No difference)

Ftran at 15:08, 8 February 2024

2024-02-08T15:08:37Z

← Older revision		Revision as of 15:08, 8 February 2024
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	{{TAG\|LIBMBD_METHOD}},		{{TAG\|LIBMBD_METHOD}},
	{{TAG\|LIBMBD_C6AU}},		{{TAG\|LIBMBD_C6AU}},
	{{TAG\|~~LIBMBD_RADIUS~~}},		{{TAG\|LIBMBD_R0AU}},
	[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],		[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],
	[[Many-body dispersion energy]]		[[Many-body dispersion energy]]

Ftran at 15:03, 8 February 2024

2024-02-08T15:03:28Z

← Older revision		Revision as of 15:03, 8 February 2024
Line 4:		Line 4:
	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) ~~within~~ the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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 15:01, 8 February 2024

2024-02-08T15:01:51Z

← Older revision		Revision as of 15:01, 8 February 2024
Line 2:		Line 2:
	{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}		{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}

	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) ~~within~~ the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.

Ftran at 15:00, 8 February 2024

2024-02-08T15:00:12Z

← Older revision		Revision as of 15:00, 8 February 2024
Line 2:		Line 2:
	{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}		{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}

	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and ~~many~~-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.

Ftran at 14:52, 8 February 2024

2024-02-08T14:52:30Z

← Older revision		Revision as of 14:52, 8 February 2024
Line 2:		Line 2:
	{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}		{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}

	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom ~~polarizability~~ <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom ~~polarizability~~ <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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 14:47, 8 February 2024

2024-02-08T14:47:58Z

← Older revision		Revision as of 14:47, 8 February 2024
Line 4:		Line 4:
	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and ~~many~~-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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]].
Line 13:		Line 13:
	{{TAG\|LIBMBD_RADIUS}},		{{TAG\|LIBMBD_RADIUS}},
	[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],		[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],
	[[~~Many-body dispersion energy\|~~Many-body dispersion energy]]		[[Many-body dispersion energy]]

	{{sc\|LIBMBD_ALPHA\|Examples\|Examples that use this tag}}		{{sc\|LIBMBD_ALPHA\|Examples\|Examples that use this tag}}

Ftran at 14:46, 8 February 2024

2024-02-08T14:46:30Z

← Older revision		Revision as of 14:46, 8 February 2024
Line 4:		Line 4:
	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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 15:08, 8 February 2024
Line 11:		Line 11:
	{{TAG\|LIBMBD_METHOD}},		{{TAG\|LIBMBD_METHOD}},
	{{TAG\|LIBMBD_C6AU}},		{{TAG\|LIBMBD_C6AU}},
	{{TAG\|~~LIBMBD_RADIUS~~}},		{{TAG\|LIBMBD_R0AU}},
	[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],		[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],
	[[Many-body dispersion energy]]		[[Many-body dispersion energy]]

← Older revision		Revision as of 15:03, 8 February 2024
Line 4:		Line 4:
	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) ~~within~~ the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) used in the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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 14:52, 8 February 2024
Line 2:		Line 2:
	{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}		{{TAGDEF\|LIBMBD_ALPHA\|[real array]}}

	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom ~~polarizability~~ <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom ~~polarizability~~ <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizabilities <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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 14:47, 8 February 2024
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	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and ~~many~~-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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]].
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	{{TAG\|LIBMBD_RADIUS}},		{{TAG\|LIBMBD_RADIUS}},
	[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],		[[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]],
	[[~~Many-body dispersion energy\|~~Many-body dispersion energy]]		[[Many-body dispersion energy]]

	{{sc\|LIBMBD_ALPHA\|Examples\|Examples that use this tag}}		{{sc\|LIBMBD_ALPHA\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 14:46, 8 February 2024
Line 4:		Line 4:
	Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.		Description: {{TAG\|LIBMBD_ALPHA}} defines the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}.
	----		----
	{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided.		{{TAG\|LIBMBD_ALPHA}} allows to set values for the free-atom polarizability <math>\alpha_{0}</math> (bohr<math>^{3}</math>) within the [[Tkatchenko-Scheffler_method\|Tkatchenko-Scheffler]] and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite\|libmbd_1}}{{cite\|libmbd_2}}{{cite\|hermann:jcp:2023}}. For each atom listed in the {{TAG\|POSCAR}} file, a value has to be provided. The values are internally passed to the first column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.
	{{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]].