LIBMBD XC: Difference between revisions
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{{TAG|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 {{cite|libmbd_input}}. | {{TAG|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 {{cite|libmbd_input}}. | ||
The possible choices depend on the dispersion method selected with the {{TAG|LIBMBD_METHOD}} tag and are listed in the file mbd_damping.F90 of the libMBD source code. If {{LIBMBD_XC}}=none is chosen, then no set of damping parameters is selected and, instead, it is possible to set the parameters manually with either the {{TAG|LIBMBD_TS_D}} and {{TAG|LIBMBD_TS_SR}} tags or the {{TAG|LIBMBD_MBD_A}} and {{TAG|LIBMBD_MBD_BETA}}. | The possible choices depend on the dispersion method selected with the {{TAG|LIBMBD_METHOD}} tag and are listed in the file mbd_damping.F90 of the libMBD source code. If {{TAG|LIBMBD_XC}}=none is chosen, then no set of damping parameters is selected and, instead, it is possible to set the parameters manually with either the {{TAG|LIBMBD_TS_D}} and {{TAG|LIBMBD_TS_SR}} tags or the {{TAG|LIBMBD_MBD_A}} and {{TAG|LIBMBD_MBD_BETA}}. | ||
{{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]].}} | ||
Revision as of 14:36, 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 possible choices depend on the dispersion method selected with the LIBMBD_METHOD tag and are listed in the file mbd_damping.F90 of the libMBD source code. If LIBMBD_XC=none is chosen, then no set of damping parameters is selected and, instead, it is possible to set the parameters manually with either the LIBMBD_TS_D and LIBMBD_TS_SR tags or the LIBMBD_MBD_A and LIBMBD_MBD_BETA.
| 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