[DFTB-Plus-User] NEGF+XTB

luca.sementa at pi.ipcf.cnr.it luca.sementa at pi.ipcf.cnr.it
Wed Apr 13 19:34:05 CEST 2022


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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