QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sathyajit on December 5, 2015, 12:24

Title: tunneling across van der waal's structures
Post by: sathyajit on December 5, 2015, 12:24

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.

Title: Re: tunneling across van der waal's structures
Post by: Jess Wellendorff on December 11, 2015, 07:59

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

Title: Re: tunneling across van der waal's structures
Post by: Anders Blom on December 11, 2015, 23:01

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

Title: Re: tunneling across van der waal's structures
Post by: Anders Blom on December 15, 2015, 04:02

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.