Hello There Seyed,
Based on the fdf files you have sent the error is expected because the
electrodes you have defined are also repeated into the scattering region. In my
opinion i would have made sure first that the system is in z increasing order
and then create 2 electrode folders in which you choose the first 3 atoms on
top of the atomic list for the left electrode and last 3 atoms as your right.
This allows Transiesta to clearly understands what you are doing and should
avoid this error. But 3 atoms only could give you the typical WARNING which
means you need more atoms in the electrodes.
Try that and hope that works out for you!
EL-abed
El-abed Haidar | Doctor of Philosophy (Science)
Condensed Matter Theory (CMT) Group
| School of Physics
THE UNIVERSITY OF SYDNEY | NSW | 2006
From: siesta-l-requ...@uam.es on behalf of Seyed
Mohammad Tabatabaei
Sent: Wednesday, 10 July 2019 3:17 AM
To: siesta-l
Subject: [SIESTA-L] Non-orthogonal Electrodes
Dear all,
I am getting the following error in my transiesta calculations (version
siesta-4.0b-485):
"ERROR: Unitcell has the electrode extend into the transport direction.
Please change the geometry.
Electrodes extend into the transport direction. Please change the geometry.
Stopping Program from Node:0"
I am using hexagonal unit cells for electrodes. Is this the problem? Should I
only use rectangular electrodes? If yes, why? I do not see any fundamental
restrictions or I am wrong!
My position files are also attached.
I have used 7 hexagonal unit-cells along the z direction for my transport
calculations. The kpoint sampling is set to 1X1X1 for quick testing of my
positions.
Any help is welcomed and appreciated.
Best regards,
