JDFTx  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages


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


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.


Requires:     ion-species

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

Back to: Input file documentation or Index of commands