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

Amit Gupta amitg at tifrh.res.in
Tue Sep 3 15:44:26 CEST 2019

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
*.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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