LTBOUNDLIBXC

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Revision as of 19:23, 12 January 2022 by Ftran (talk | contribs)

TBOUNDLIBXC = .TRUE. | .FALSE.
Default: TBOUNDLIBXC = .FALSE. 

Description: TBOUNDLIBXC specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density () is enforced before is used in a meta-GGA functional from Libxc.


The Kohn-Sham kinetic-energy density should in principle be larger than the von Weizsäcker kinetic-energy density . However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. If TBOUNDLIBXC=.TRUE., then is applied before is used in a meta-GGA functional from Libxc.

However, according to tests, for some of the most common meta-GGA functionals like SCAN[1] a violation of the lower bound is technically not a problem and, furthermore, applying leads to very inaccurate forces and stress tensor. Therefore, by default TBOUNDLIBXC=.FALSE..

Related Tags and Sections

LIBXC1, METAGGA

Examples that use this tag