Transmission calculation at different bias voltages

[Jin-Kyu Choi]

Dear all,
I would like ask a simple advice.

I'm interested in transport properties of molecular junctions (two probe systems).
To investigate them, I have divided the procedures into two steps: (1) geometry optimization (2) transmission calculations at a bias voltages.

So, first I have finished the optimization calculation of a two probe system.
Then, transmission spectrum calculation was applied with a given bias voltage.
To get I-V curve characteristic, I'm repeating the transmission calculation with different bias voltages.

Here, I have a question.
Because each calculation requires quite long time (transmission at a bias voltage), I'm trying to find a way to save time.
Is it necessary to run a calculation for a system at a given bias voltage?
I mean, "New Calculation" in VNL-Scriptor is required for the each bias condition?

Thank you for your reading.

[Umberto Martinez]

No, you do not need a new calculator every time.
It is a good idea to restart from your zero bias calculation by using nlread.
check this section in particular: http://www.quantumwise.com/documents/tutorials/latest/ATKTutorialDevice/index.html/chap.iv.html#sect1.iv.ivscan