Hola Christian
Yes, I always work with orthorhombic unitcells for transport. I guess the
only, and well know solution, for this is to choose the best n1 and n2.
The other possibility is to work with non-periodic structures in x-y, but
this requieres many atoms too.
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
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----- Original Message -----
From: "Christian helman" <[email protected]>
To: <[email protected]>
Sent: Monday, April 19, 2010 10:34 AM
Subject: Re: [SIESTA-L] transiesta question: periodicity of electrodes
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
