Inconsistency in gated two probe method

[lamkt]

Dear Dr. Blom,

I would like to bring your attention to an inconsistency I observed in gated two probe method.  This is regarding the setting of the ‘Initial Density Type’ under TwoProbe Algorithm Parameters.

I’ve set the value to ‘InitialDensityType.NeutralAtom’ but in the gated method, it reverts back to ‘InitialDensityType.EquivalentBulk’.  I’m not sure if it is intentional and the physical significant of this parameters.  I guess it would not matter as the results should converge to a similar value.

I’ve attached my codes (2Probe.py) and the output (2Probe.log) for your investigation.

Rgds,
Kai Tak

[Anders Blom]

This is a bug, sorry about that. The solution is to include these two lines in the script, after the definition of the gated two-probe method (i.e. insert this after line 243 in your script):

Code

import NL
gated_two_probe_method._TwoProbeMethod__algorithm_parameters['initial_density_type'] = NL.DensityFunctionalTheory.ATKParameters.TwoProbeAlgorithmParameters.NeutralAtom

Hope that solves all your issues!

[lamkt]

Thank you.