[DFTB-Plus-User] NEGF: IV curve

[Michael Foster]

Hi,

I'm trying to predict an IV curve for a 10,10-CNT but the result I'm
getting seems a little strange (see Fig. below). Why is the current
flatting out and even slightly decreasing as the drain voltage is
increased?  For the calculations, the source voltage is constant (0 V) and
I'm simply increasing the drain voltage in 0.01 V increments and reading in
the previous charge file. The curve starts off as expected, linear (ohmic
conduction) but diverges quickly. In addition, I can't get the system to
converge with applied voltages larger then ~0.2 V. Any input will be
appreciated. Attached is the input file.

Thanks

[image: Inline image 2]
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