LIBMBD_METHOD
LIBMBD_METHOD = [string]
Description: LIBMBD_METHOD selects one of the van der Waals methods available in the library libMBD of many-body dispersion methods[1][2][3].
| Important: This feature is available from VASP.6.3.0 onwards that needs to be compiled with -DUSELIBXC. |
LIBXC1 and LIBXC2 can be set to a label (string) or number (integer) associated with a functional listed on the Libxc website[4], e.g., GGA_X_PBE and 101 for PBE exchange. The label indicates if this is an exchange (X), correlation (C), or exchange-correlation (XC) functional, and which family it belongs to, namely LDA (LDA or HYB_LDA), GGA (GGA or HYB_GGA) or meta-GGA (MGGA or HYB_MGGA). If LIBXC1 corresponds to an exchange functional, then it can be used in combination with LIBXC2 for the correlation functional.
Libxc is a separate library package that has to be downloaded[5] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.
Calculations with Laplacian-dependent meta-GGA functionals and meta-GGA-based hybrid functionals are possible since VASP.6.4.0.
| Warning: Do not use the Libxc functionals that are hybrid-MGGA-exchange-only, i.e., those whose label starts with HYB_MGGA_X, since the results will be wrong. |
Important: To get correct results with meta-GGA functionals (see discussion at LTBOUNDLIBXC), it is necessary to use Libxc from version 5.2.0 onwards (or the master version for the latest implemented functionals) and to compile it with the option --disable-fhc.
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References
- ↑ https://libmbd.github.io/
- ↑ 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://libxc.gitlab.io/functionals/
- ↑ https://libxc.gitlab.io