LTBOUNDLIBXC

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

Description: TBOUNDLIBXC specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density $\tau _{\sigma }$ ($\tau _{\sigma }^{\textrm {W}}<\tau _{\sigma }$) 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 $\tau _{\sigma }^{\textrm {W}}=\left\vert \nabla \rho _{\sigma }\right\vert ^{2}/\left(8\rho _{\sigma }\right)$. 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 $\tau _{\sigma }=\max(\tau _{\sigma },\tau _{\sigma }^{\mathrm {W} })$ is applied before $\tau _{\sigma }$ is used in a meta-GGA functional from Libxc.

However, according to tests, for some of the most common meta-GGA functionals like SCAN a violation of the lower bound is technically not a problem, and furthermore, applying $\tau _{\sigma }=\max(\tau _{\sigma },\tau _{\sigma }^{\mathrm {W} })$ leads to very inaccurate forces and stress tensor.

Related Tags and Sections

LIBXC1, METAGGA

Examples that use this tag

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