LIBMBD C6AU: Difference between revisions

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{{TAGDEF|LIBMBD_C6AU|[real array]}}
{{TAGDEF|LIBMBD_C6AU|[real array]}}


Description: {{TAG|LIBMBD_C6AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</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_C6AU}} 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}}.
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{{TAG|LIBMBD_C6AU}} allows to set values for the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</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 second column of the libMBD input '''free_values''' described at the page {{cite|libmbd_input}}.
{{TAG|LIBMBD_C6AU}} 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]].}}
{{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]].


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{{TAG|LIBMBD_METHOD}},
{{TAG|LIBMBD_METHOD}},
{{TAG|LIBMBD_ALPHA}},
{{TAG|LIBMBD_ALPHA}},
{{TAG|LIBMBD_RADIUS}},
{{TAG|LIBMBD_R0AU}},
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]],
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]],
[[Many-body dispersion energy]]
[[Many-body dispersion energy]]
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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]]

Latest revision as of 13:59, 19 March 2024

LIBMBD_C6AU = [real array] 

Description: LIBMBD_C6AU defines the free-atom parameters ( ) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_C6AU allows to set values for the free-atom parameters ( ) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3]. For each atom listed in the 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 [4].

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, LIBMBD_ALPHA, LIBMBD_R0AU, Tkatchenko-Scheffler, Many-body dispersion energy

Examples that use this tag

References