Dear all, about the electrode, the SIESTA manual says:
"The electrode must be oriented along the z-axis and the unit cell along the z-direction must be large enough so that orbitals within the unit cell only interact with a single nearest neighbor cell (the size of the unit cell can thus be derived from the range of support for the orbital basis functions)."
How do you know if that's the case? Can I see this in the output "internal auxiliary supercell"?
Thanks, David -- Mit besten Grüßen/Kind regards David A. Egger Institute of Solid State Physics, Graz University of Technology Petersgasse 16, 8010 Graz, AUSTRIA Tel.: ++43/316/873-8972 Fax.: -8466 [email protected] ; http://www.if.tugraz.at/
