LIBMBD ALPHA: Difference between revisions

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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}}.
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{{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]].

Revision as of 15:03, 8 February 2024

LIBMBD_ALPHA = [real array] 

Description: LIBMBD_ALPHA defines the free-atom polarizabilities (bohr) 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_ALPHA allows to set values for the free-atom polarizabilities (bohr) 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 first column of the libMBD input free_values described at the page [4].

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_METHOD, LIBMBD_C6AU, LIBMBD_RADIUS, Tkatchenko-Scheffler, Many-body dispersion energy

Examples that use this tag

References