LIBMBD_N_OMEGA_GRID
LIBMBD_N_OMEGA_GRID = [integer]
Default: LIBMBD_N_OMEGA_GRID = 15 (default in libMBD)
Description: LIBMBD_N_OMEGA_GRID is the number of points on the grid of imaginary frequencies for the van der Waals 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.
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