LIBMBD METHOD: Difference between revisions
No edit summary |
No edit summary |
||
| Line 22: | Line 22: | ||
{{TAG|LIBMBD_K_GRID_SHIFT}}, | {{TAG|LIBMBD_K_GRID_SHIFT}}, | ||
{{TAG|LIBMBD_PARALLEL_MODE}}, | {{TAG|LIBMBD_PARALLEL_MODE}}, | ||
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]], | |||
[[Many-body dispersion energy|Many-body dispersion energy]] | |||
{{sc|LIBMBD_METHOD|Examples|Examples that use this tag}} | {{sc|LIBMBD_METHOD|Examples|Examples that use this tag}} | ||
Revision as of 15:25, 9 February 2024
LIBMBD_METHOD = [string]
Default: LIBMBD_METHOD = mbd-rsscs (default in libMBD)
Description: LIBMBD_METHOD selects one of the methods available in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_METHOD can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see method 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_XC, LIBMBD_TS_D, LIBMBD_TS_SR, LIBMBD_MBD_A, LIBMBD_MBD_BETA, LIBMBD_VDW_PARAMS_KIND, LIBMBD_ALPHA, LIBMBD_C6AU, LIBMBD_R0AU, LIBMBD_N_OMEGA_GRID, LIBMBD_K_GRID, LIBMBD_K_GRID_SHIFT, LIBMBD_PARALLEL_MODE, Tkatchenko-Scheffler method, Many-body dispersion energy
References
- ↑ https://libmbd.github.io/
- ↑ a b https://github.com/libmbd/libmbd
- ↑ J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, libMBD: A general-purpose package for scalable quantum many-body dispersion calculations, J. Chem. Phys. 159, 174802 (2023).
- ↑ https://libmbd.github.io/type/mbd_input_t.html