Dear Dr. Sclauzero
Thanks a lot for your help and suggestion. I studied mentioned examples and
changed my input files. I separated electrodes in another file with
prefix='au', molecule with prefix='adn' and pwcond.x with prefixl='au',
prefixs='adn'
So fast! Please have a look at Alexander's notes too:
http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/lectures.pdf
and prefixs='au'.
Did you mean prefixr='au'?
Anyway, if you use ikind=1 (identical leads) you just need prefixl and prefixs.
Now you need to check che complex band structure of your lead (with ikind=0 for
prefixl='au').
Then compare it to the one of the left part of the scattering cell (which must
incorporata an "extension" of the lead leads on both sides) by using prefixt
and bdl (again with ikind=0).
Could you tell if I am in right way, please?
Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland
Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
www.theory.mat.ethz.ch
