Hola Ricardo When you said "aR" "aL" do you mean the lattice parameter perpendicular to transport? In that case I believe that the transport calculation need to have equal electrode size. This is because the central part (the one where everything happen) assume periodicity perpendicular to transport direction (x-y plane) and if n1.aR. != n2.aL then the central part cell should have trapezoid form, which (I believe) is impossible in DFT calculations.
Best regards Christian 2010/4/17 Ricardo Faccio <[email protected]>: > Hi > > I'm performing some transiesta calculations. > > Now I have a doubt, supose that i want to use different metallic slabs for > left- and right-electrodes in some particular system. Up to now the > unique possibility is to work with supercells until getting n1*aR = n2*aL > (aR and aL correspond to the cell parameter for Left and right electrodes), > that assures perfect lattice match. But it can lead to hugh supercell in > some cases. > > There exist any alternative ways within transiesta that allow to perform the > same calculation, but using small supercells (different ones) for > electrodes? > > Best regards > > Ricardo > > ------------------------------------------------------------------------- > Dr. Ricardo Faccio > Prof. Adjunto de Física > Mail: Cryssmat-Lab., Cátedra de Física, DETEMA > Facultad de Química, Universidad de la República > Av. Gral. Flores 2124, C.C. 1157 > C.P. 11800, Montevideo, Uruguay. > E-mail: [email protected] > Phone: 598 2 924 98 59 > 598 2 929 06 48 > Fax: 598 2 9241906 > Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm > --------------------------------------------------------------------------------- -- Lic. Christian Helman Gerencia de Investigaciones y Aplicaciones Centro Atómico Constituyentes-CNEA Argentina Tel:++54-11-6772-7102
