[DFTB-Plus-User] Transport Calculation Issues with Poisson Box and Poisson gate

[Pierre.Cazade]

Dear users,

I have issues when performing transport calculations on a periodic 2-lead system using a parallel virtual gate in the Poisson calculation. I systematically get the following error:

ERROR!
-> Poisson solver error n=-3

I have tried everything I can think of but to no avail. Is there a systematic approach (gate size or distance to the junction) to make these calculations work? Please note that my system is built so that the transport direction is along the z-axis, while the leads are periodic in the x- and y-directions.

I have a different issue when trying to do an SCC transport calculation on a non-periodic 3-lead system. The non-SCC works fine but the Poisson box fails to initialize when attempting a SCC calculation:

ERROR!
-> Failure during initialisation of the Poisson box

I have tried different box sizes from matching the exact size of the system to having a padding of 20 Angstrom on every side, again to no avail. Any suggestions?

Best regards,
Pierre
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