[DFTB-Plus-User] NEGF+XTB

[luca.sementa at pi.ipcf.cnr.it]

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