QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kstokbro on December 10, 2008, 12:33

Title: script for making equivalent bulk from two-probe
Post by: kstokbro on December 10, 2008, 12:33

Can anybody help me with a script that converts a two-probe system into equivalent bulk?
Kurt

Title: Re: script for making equivalent bulk from two-probe
Post by: Anders Blom on December 10, 2008, 12:40

There are a couple of different ways.

Simplest is perhaps to load the system into the Atomic Manipulator in VNL. Then, you click the button "Save Equivalent Bulk...".

There is also a NanoLanguage command; once you have created a two-probe system, the returned object has a method called equivalentBulkSystem(). Here's a very sketchy example of how to use it:

Code

from ATK.TwoProbe import *
...
twoprobe = TwoProbeConfiguration (...)
equiv_bulk = twoprobe.equivalentBulkSystem()

For reference: The equivalent bulk system contains the electrodes plus the central region, represented as a PeriodicAtomConfiguration. This is the system calculated by ATK in the "equivalent bulk run" that precedes the two-probe calculation when using the (default) keyword InitialDensity.EquivalentBulk in twoProbeAlgorithmParameters().

Hope that helps!