charged-defect

Syntax:

charged-defect <x0> <x1> <x2> <q> <sigma>

Description:

Specify model charge distribution(s) for charged-defect-correction. Issue the command once for each defect in the calculation cell. The defect charge density will be modeled by a Gaussian of width <sigma> with net electron count <q> located at <x0>,<x1>,<x2> (in the coordinate system specified by coords-type). The Gaussian must be resolvable on the plane-wave grid; recommend rSigma >= 1 bohr.

Properties:

Requires:     charged-defect-correction

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

Back to: Input file documentation or Index of commands