LIBMBD_VDW_PARAMS_KIND
LIBMBD_VDW_PARAMS_KIND = ts | tssurf
Default: LIBMBD_VDW_PARAMS_KIND=ts
Description: LIBMBD_VDW_PARAMS_KIND allows to select which free-atom van der Waals parameters are used for the methods implemented in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_VDW_PARAMS_KIND allows to choose the value of the scaling factor in the Tkatchenko-Scheffler method[4] as implemented in the library libMBD of many-body dispersion methods[1][2][3]. The value is internally passed to the libMBD input ts_sr described at the page [5]. LIBMBD_VDW_PARAMS_KIND is similar to the LTSSURF tag that is used for the VASP implementation of the Tkatchenko-Scheffler method.
| 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_METHOD, Tkatchenko-Scheffler method
References
- ↑ a b https://libmbd.github.io/
- ↑ a b c https://github.com/libmbd/libmbd
- ↑ a b 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).
- ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ https://libmbd.github.io/type/mbd_input_t.html