[DFTB-Plus-User] Similar files give different results in DFTB-NGEF transportOnly calculations
g.penazzi at gmail.com
Tue Sep 3 19:01:56 CEST 2019
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.
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
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the DFTB-Plus-User