[DFTB-Plus-User] R: NEGF+XTB

[Alessandro Pecchia]

Dear Luca,

ok, clearly there are some issues about the input parsing logic. 
I will try to have a look later on this week in order to make the code running.

Simple non self-consistent transmission calculations should run easily. Then scc should also run. 
Please bare in mind that scc transport calculations, at least initially, will be compatible with GFN1-xtb only. 

Regards,

A. Pecchia


-----Messaggio originale-----
Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di luca.sementa at pi.ipcf.cnr.it
Inviato: lunedì 18 aprile 2022 09:23
A: dftb-plus-user at mailman.zfn.uni-bremen.de
Oggetto: [DFTB-Plus-User] NEGF+XTB

Dear Benjamin

I did what you said. When I tried to calculate the contact for the Au chain the code gets stuck with:

> I am sorry... cannot proceed. orbital shells should be in the order 
> s,p,d

then I gave a try to the graphene_x test. In this case, the code calculates both the contacts, however, when trying with the transport calculation the code still complains and prints the message:

Eigensolver incompatible with transport calculation (GreensFunction or TransportOnly required)

Best Regards
Luca

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