LIBMBD XC: Difference between revisions

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{{DISPLAYTITLE:LIBMBD_XC}}
{{DISPLAYTITLE:LIBMBD_XC}}
{{TAGDEF|LIBMBD_XC|pbe|pbe0|hse|blyp|b3lyp|revpbe|am05|none}}
{{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.

Examples that use this tag

References