LIBMBD ALPHA: Difference between revisions
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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}}. | ||
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{{TAG|LIBMBD_ALPHA}} allows to set values | {{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. | ||
{{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 14:44, 8 February 2024
LIBMBD_ALPHA = [real array]
Description: LIBMBD_ALPHA defines the free-atom polarizability (bohr) within the Tkatchenko-Scheffler and many-body 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 polarizability (bohr) within the Tkatchenko-Scheffler and many-body 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.
| 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