LIBMBD ALPHA: Difference between revisions
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{{DISPLAYTITLE:LIBMBD_ALPHA}} | {{DISPLAYTITLE:LIBMBD_ALPHA}} | ||
{{TAGDEF|LIBMBD_ALPHA|[real | {{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 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}}. | ||
Revision as of 14:43, 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 of 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