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

[Benjamin Hourahine]

Dear Luca,

The shell ordering issue should now be fixed in the main code (https://github.com/dftbplus/dftbplus/pull/1003) and these changes will hopefully propagate to the xTB branch soon.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Alessandro Pecchia <alessandro.pecchia at cnr.it>
Sent: 18 April 2022 10:33
To: 'User list for DFTB+ related questions' <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] R: NEGF+XTB

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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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