LIBMBD XC: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:LIBMBD_XC}} | {{DISPLAYTITLE:LIBMBD_XC}} | ||
{{TAGDEF|LIBMBD_XC|pbe | {{TAGDEF|LIBMBD_XC|pbe {{!}} pbe0 {{!}} hse {{!}} blyp {{!}} b3lyp {{!}} revpbe {{!}} am05 {{!}} none}} | ||
Default: The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag | Default: The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag | ||
Revision as of 14:15, 7 February 2024
LIBMBD_XC = pbe | pbe0 | hse | blyp | b3lyp | revpbe | am05 | none
Default: The functional set by the GGA, METAGGA or XC tag
Description: LIBMBD_XC sets the exchange-correlation functional for the setting of damping parameters used in the methods available in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_XC allows to choose the exchange-correlation functional that determines which set of damping parameters is used in the methods available in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input xc described at the page [4].
The
| 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