LIBMBD K GRID: Difference between revisions
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Description: {{TAG|LIBMBD_K_GRID}} sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | Description: {{TAG|LIBMBD_K_GRID}} sets the k-mesh of the collective oscillations defined in the methods available 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_K_GRID}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes in the reciprocal space. The values are internally passed to the libMBD input '''k_grid''' described at the page {{cite|libmbd_input}}. | {{TAG|LIBMBD_K_GRID}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes of the cell in the reciprocal space. The values are internally passed to the libMBD input '''k_grid''' described 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 13:37, 7 February 2024
LIBMBD_K_GRID = [array of three integers]
Default: LIBMBD_K_GRID = determined in libMBD according to the cell shape
Description: LIBMBD_K_GRID sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_K_GRID allows to choose the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes of the cell in the reciprocal space. The values are internally passed to the libMBD input k_grid described 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