LIBMBD METHOD: Difference between revisions

Revision as of 10:39, 2 February 2024

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.6.5.0 onwards that needs to be compiled with -DLibmbd.

LIBMBD_METHOD can be set to a label (string) corresponding to one of the methods listed on the libMBD website^[4].

libMBD 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.

Examples that use this tag

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

[libxc-5] ttps://libxc.gitlab.io

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 Description: {{TAG|LIBMBD_METHOD}} selects one of the van der Waals methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
 ----
 {{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLibmbd|-DLibmbd]].}}
-{{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website{{cite|libmbd_1}}, e.g., <code>GGA_X_PBE</code> and <code>101</code> 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 {{TAG|LIBXC1}} corresponds to an exchange functional, then it can be used in combination with {{TAG|LIBXC2}} for the correlation functional.
+{{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website{{cite|libmbd_input}}.
-Libxc is a separate library package that has to be downloaded{{cite|libxc}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DUSELIBXC|precompiler options]] and [[Makefile.include#Libxc_.28optional.29|links to the libraries]].
+libMBD is a separate library package that has to be downloaded{{cite|libxc}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DUSELIBXC|precompiler options]] and [[Makefile.include#Libxc_.28optional.29|links to the libraries]].
-Calculations with Laplacian-dependent meta-GGA functionals and meta-GGA-based hybrid functionals are possible since VASP.6.4.0.
-{{NB|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.}}
-{{NB|important|To get correct results with meta-GGA functionals (see discussion at {{TAG|LTBOUNDLIBXC}}), it is necessary to use Libxc from version 5.2.0 onwards (or the master version for the latest implemented functionals) and to [[Makefile.include#Libxc_.28optional.29|compile it with the option <code>--disable-fhc</code>]].}}