LIBMBD R0AU - Revision history

Ftran at 14:00, 19 March 2024

2024-03-19T14:00:35Z

← Older revision		Revision as of 14:00, 19 March 2024
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	----		----
	{{TAG\|LIBMBD_R0AU}} allows to set values for the free-atom <math>R_0</math> parameters (bohr) 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 third column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_R0AU}} allows to set values for the free-atom <math>R_0</math> parameters (bohr) 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 third 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: Huebsch moved page Construction:LIBMBD R0AU to LIBMBD R0AU without leaving a redirect

2024-03-19T11:31:35Z

Huebsch moved page Construction:LIBMBD R0AU to LIBMBD R0AU without leaving a redirect

← Older revision

Revision as of 11:31, 19 March 2024

Huebsch at 11:31, 19 March 2024

2024-03-19T11:31:24Z

← Older revision		Revision as of 11:31, 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]]

Ftran at 15:10, 8 February 2024

2024-02-08T15:10:54Z

← Older revision		Revision as of 15:10, 8 February 2024
Line 4:		Line 4:
	Description: {{TAG\|LIBMBD_R0AU}} defines the free-atom <math>R_0</math> parameters (bohr) 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_R0AU}} defines the free-atom <math>R_0</math> parameters (bohr) 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_R0AU}} allows to set values for the free-atom <math>R_0</math> parameters (bohr) 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 ~~second~~ column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_R0AU}} allows to set values for the free-atom <math>R_0</math> parameters (bohr) 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 third 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 15:09, 8 February 2024

2024-02-08T15:09:41Z

← Older revision		Revision as of 15:09, 8 February 2024
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	{{TAGDEF\|LIBMBD_R0AU\|[real array]}}		{{TAGDEF\|LIBMBD_R0AU\|[real array]}}

	Description: {{TAG\|LIBMBD_R0AU}} defines the free-atom <math>~~C_6~~</math> parameters (~~<math>\mathrm{Hartree}</math> <math>\mathrm{~~bohr~~}^{6}</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_R0AU}} defines the free-atom <math>R_0</math> parameters (bohr) 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_R0AU}} allows to set values for the free-atom <math>~~C_6~~</math> parameters (~~<math>\mathrm{Hartree}</math> <math>\mathrm{~~bohr~~}^{6}</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 second column of the libMBD input '''free_values''' described at the page {{cite\|libmbd_input}}.		{{TAG\|LIBMBD_R0AU}} allows to set values for the free-atom <math>R_0</math> parameters (bohr) 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 second 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: Created page with "{{DISPLAYTITLE:LIBMBD_R0AU}} {{TAGDEF|LIBMBD_R0AU|[real array]}} Description: {{TAG|LIBMBD_R0AU}} defines the free-atom $C_6$ parameters ( $\mathrm{Hartree}$ $\mathrm{bohr}^{6}$ ) used in the 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_R0AU}}..."

2024-02-08T15:08:00Z

Created page with "{{DISPLAYTITLE:LIBMBD_R0AU}} {{TAGDEF|LIBMBD_R0AU|[real array]}} Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</math>) used in the 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_R0AU}}..."

New page

{{DISPLAYTITLE:LIBMBD_R0AU}}
{{TAGDEF|LIBMBD_R0AU|[real array]}}

Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</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_R0AU}} allows to set values for the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</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 second 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]].}}
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]].

== Related tags and articles ==
{{TAG|LIBMBD_METHOD}},
{{TAG|LIBMBD_ALPHA}},
{{TAG|LIBMBD_C6AU}},
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]],
[[Many-body dispersion energy]]

{{sc|LIBMBD_R0AU|Examples|Examples that use this tag}}

== References ==
<references/>

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