LIBMBD XC: Difference between revisions
(Created page with "{{DISPLAYTITLE:LIBMBD_XC}} {{TAGDEF|LIBMBD_XC|[array of three integers]|determined in libMBD according to the cell shape}} Description: {{TAG|LIBMBD_XC}} 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}}. ---- {{TAG|LIBMBD_XC}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the libr...") |
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{{DISPLAYTITLE:LIBMBD_XC}} | {{DISPLAYTITLE:LIBMBD_XC}} | ||
{{TAGDEF|LIBMBD_XC| | {{TAGDEF|LIBMBD_XC|pbe {{!}} pbe0 {{!}} hse {{!}} blyp {{!}} b3lyp {{!}} revpbe {{!}} am05 {{!}} none}} | ||
Description: {{TAG|LIBMBD_XC}} sets the | Default: The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag | ||
Description: {{TAG|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{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | |||
---- | ---- | ||
{{TAG|LIBMBD_XC}} allows to choose the | {{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}}. | ||
{{NB|important| This feature is available from VASP.6. | |||
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 either {{TAG|LIBMBD_TS_SR}} or {{TAG|LIBMBD_MBD_BETA}} has to be set. | |||
{{NB|important| This feature is available from VASP.6.4.3 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]]. | ||
== Related tags and articles == | |||
{{TAG|LIBMBD_METHOD}} | |||
{{sc|LIBMBD_XC|Examples|Examples that use this tag}} | {{sc|LIBMBD_XC|Examples|Examples that use this tag}} | ||
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---- | ---- | ||
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]] | |||
Latest revision as of 14:00, 19 March 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 either LIBMBD_TS_SR or LIBMBD_MBD_BETA has to be set.
| Important: This feature is available from VASP.6.4.3 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
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