[DFTB-Plus-User] R: problems with transport calculations

Alessandro Pecchia pecchia at ing.uniroma2.it
Fri Jun 21 10:35:51 CEST 2019



did you compile using option WITH_TRANSPORT=1 ?

look at file “make.config”




Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Olga Sedelnikova
Inviato: giovedì 20 giugno 2019 12:11
A: dftb-plus-user at mailman.zfn.uni-bremen.de
Oggetto: [DFTB-Plus-User] problems with transport calculations


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 (https://www.dftbplus.org/fileadmin/DFTB-Plus/public/tutorials/cecamhp/dftb%2Btutorial-carbon2d.pdf). 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 it.

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

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