LIBMBD N OMEGA GRID: Difference between revisions
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{{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]|15 (default in libMBD)}} | {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]|15 (default in libMBD)}} | ||
Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies | Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies used 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_N_OMEGA_GRID}} can be set to an integer corresponding to 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 (see '''n_omega_grid''' at the page {{cite|libmbd_input}}). | {{TAG|LIBMBD_N_OMEGA_GRID}} can be set to an integer corresponding to 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 (see '''n_omega_grid''' at the page {{cite|libmbd_input}}). | ||
Revision as of 12:49, 7 February 2024
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 used in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_N_OMEGA_GRID can be set to an integer corresponding to 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 (see n_omega_grid 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