LTBOUNDLIBXC

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

Description: TBOUNDLIBXC specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density, $\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}$, is enforced before $\tau_{\sigma}$ is used in a meta-GGA functional from Libxc.

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The Kohn-Sham kinetic-energy density $\tau_{\sigma}$ should in principle be larger than the von Weizsäcker kinetic-energy density $\tau_{\sigma}^{\textrm{W}}$. However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When TBOUNDLIBXC=.FALSE. $\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})$

Related Tags and Sections

LIBXC1, METAGGA

Examples that use this tag

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