LIBMBD N OMEGA GRID: Difference between revisions
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
Description: {{TAG|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{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | Description: {{TAG|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{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | ||
---- | ---- | ||
{{TAG|LIBMBD_N_OMEGA_GRID}} can be set to a 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 | {{TAG|LIBMBD_N_OMEGA_GRID}} can be set to a 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}}). | ||
{{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 11:19, 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 for the van der Waals methods available in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_N_OMEGA_GRID can be set to a 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