[DFTB-Plus-User] problems with transport calculations

Olga Sedelnikova o.sedelnikova at gmail.com
Thu Jun 20 12:11:00 CEST 2019

Dear All,

I tried to calculate transport through graphene nanoribon using  "DFTB+
Tutorial on 2D Carbon Materials" by  B. Aradi, G. Penazzi and B. Hourahine (
Hovewer, after running of nscf dftb+ transopt calculation, the errors were:
-> The following 2 node(s) have been ignored by the parser:
Path: dftb_in/Transport
Line: 21-38 (File: dftb_in.hsd)
Path: dftb_in/Analysis/TunnelingAndDos
Line: 41-48 (File: dftb_in.hsd)

-> Code halting due to the presence of errors in dftb_in file.

It looks that I have some problem with the input files, but I cannot find
Probably, NEGF block of DFTB+ code is absent? The program recompiling has
not helped.

I kindly ask you to help me with this problem.

Best regards,
Olga Sedelnikova
NIIC, Russia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190620/1b8a6123/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd
Type: application/octet-stream
Size: 753 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190620/1b8a6123/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output
Type: application/octet-stream
Size: 1262 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190620/1b8a6123/attachment-0001.obj>

More information about the DFTB-Plus-User mailing list