tunneling across van der waal's structures

[sathyajit]

Hi,

What is the methodology to have tunneling across van der waal's structures ? for ex. tunneling between MoS2 and another layer MoS2. It doesnt converge when I use the same script I use for other structures.

[Jess Wellendorff]

Let us see that script of yours. Makes it easier to understand what you are trying to echieve.

[Anders Blom]

Structure looks ok but you can't run a device non-selfconsistent.

[Anders Blom]

Not sure what you are asking... You have simply ticked the box "Non-selfconsistent calculation" when you set up the device calculation, and that will not give correct results for DFT and certainly not at finite bias. It has nothing to do with optimization, selfconsistency is an inherent part of a DFT calculation.