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

[Alessandro Pecchia]

Dear Luca,

if you have defined the Transport{} block, and you are not computing a contact Hamiltonian, via:
Transport{
    ...
   Task = contactHamiltonian{ ... }
}

Then the code expects that you use the Green's function Solver. 
(Note that the correct keyword is now "Solver" and not "Eigensolver", though the latter is understood for retro-compatibility).

Are you using Hamiltonian=dftb{} or Hamiltonian=xtb{} ? I guess the second. 
Did you check the input of the provided 
'test/app/dftb+/transport/Au-chain' just for reference ? 


Regards,

Alessandro 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: mercoledì 13 aprile 2022 19:34
A: dftb-plus-user at mailman.zfn.uni-bremen.de
Oggetto: [DFTB-Plus-User] NEGF+XTB

Dear Sebastian

I downloaded and installed the release taken from the web page (in .zip format).

https://github.com/awvwgk/dftbplus/tree/xtb-transport

Unfortunately, when I feed the executable with the Au-Chain input (modified for using the xtb hamiltonian) I still get the error given from the main branch:

-> Eigensolver incompatible with transport calculation (GreensFunction
or TransportOnly required)

Is there a flag to add to the cmake command line?

Best Regards.
Luca

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