[DFTB-Plus-User] Similar files give different results in DFTB-NGEF transportOnly calculations

[Gabriele Penazzi]

Hi Amit,

it sounds like a problem with atom ordering. The transport part needs a 
structure ordered in a specific way, especially for the contact regions. 
I see there's an explanation in the manual in section 4.1.

Gabriele

On 9/3/19 3:44 PM, Amit Gupta wrote:
> I picked the device_7.gen file from the examples and removed its 
> hydrogens for an experiment I am running. It works fine and I am able 
> to get the transmissions graph.
> But when I created my own file from vmd, with almost exact same 
> structure, I get almost zero transmission. Its quite perplexing to be 
> honest. What am I doing wrong?
>
> I am attaching a tar file with a minimum working example. to run any 
> file, just comment out the 2-3 line in dftb_in.hsd file. Everything 
> else remains the same.
>
> Thank you
> Attachment content:
> device_7.gen file: dehydrogenated graphene ribbon from the provided 
> DFTB+ example tutorial
> pristine_2_aligned.gen file: my own graphene ribbon of same dimensions 
> and structure
> *.xyz: xyz files of above *.gen files
> C-C.skf: SK file for graphene
> dftb_in.hsd: dftb input file for running the example
>
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