LIBMBD XC: Difference between revisions

Latest revision as of 14:00, 19 March 2024

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.

References

[libmbd_1-1] ttps://libmbd.github.io/

[libmbd_2-2] ttps://github.com/libmbd/libmbd

[hermann:jcp:2023-3] 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).

[libmbd_input-4] ttps://libmbd.github.io/type/mbd_input_t.html

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@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:LIBMBD_XC}}
-{{TAGDEF|LIBMBD_XC|[string]|The functional set by the {{TAG|GGA}}, {{TAG|METAGGA}} or {{TAG|XC}} tag}}
+{{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
 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 k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes of the cell in the reciprocal space. The values are internally passed to the libMBD input '''k_grid''' 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}}.
-{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
+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]].
+== Related tags and articles ==
+{{TAG|LIBMBD_METHOD}}
 {{sc|LIBMBD_XC|Examples|Examples that use this tag}}
@@ Line 14: / Line 21: @@
 ----
-<!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]-->
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]