JDFTx  1.2.1
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tau-core

Syntax:

tau-core <species-id> [<rCut>=0] [<plot>=yes|no]

Description:

Control generation of kinetic energy core correction for species <id>. The core KE density is set to the Thomas-Fermi + von-Weisacker functional of the core electron density (if any), and is pseudized inside within <rCut>.

If <rCut>=0, it is chosen to be 1.5 times the location of the first radial maximum in the TF+VW KE density.

Optionally, if <plot>=yes, the resulting core KE density (and electron density) are output to a gnuplot-friendly file.

Properties:

Requires:     ion-species

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

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