[DFTB-Plus-User] NEGF+XTB

[Benjamin Hourahine]

Hello Luca,

the Au case is in the process of being resolved. For graphene the input syntax depends on the version requested, for the present version something like

Solver = GreensFunction {
   ContourPoints = 30 42
    RealAxisPoints = 12
    LowestEnergy [eV] = -60.0
}

for older parser versions Eigensolver = GreensFunction {

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

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of luca.sementa at pi.ipcf.cnr.it <luca.sementa at pi.ipcf.cnr.it>
Sent: 18 April 2022 08:23
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] NEGF+XTB

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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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