[Pw_forum] Query in conductance calculation

Alex Smogunov asmogunov at gmail.com
Thu Oct 31 14:12:27 CET 2013

Indeed, in the antiparallel case you should do calculations with ikind=2
and have two files for
left and right leads with up and down magnetizations. In the pwcond input
file you should also specify
the bds value, where the scattering region ends up, it will be in the
middle of the cell used in pw.x calculation.

2013/10/31 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>

> Dear Niharika joshi,
>     I'm not sure to understand correctly your problem, but I think your
> case is similar to one of the examples on the webpage you mentioned, namely
> "Monatomic Ni wire with a spin reversal". You have to double to unit cell
> (in a specular manner) in the scf calculation of the scattering region,
> then use only the first half in the pwcond calculation.
> In both cases there is one "junction", but two "interfaces" (one between
> left lead and scattering region and a second between scattering region and
> right lead).
> The difference is that the leads are the same in the parallel case, while
> they are different in the antiparallel one.
> In both cases, what the code computes is what one expects, the conductance
> for the single junction (i.e., for electrons "going" from the left lead to
> the right one through the scattering region).
> GS
> Dear all,
> I am trying to calculate transmission at a junction consisting of
> monolayer of graphene between two same transition metal slabs (TM) using
> the PWCOND code. Taking help from the examples discussed on the website (
> http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html ) I
> have calculated the transmission when the magnetic moment of TM on both the
> sides are aligned parallel  and antiparallel to each other.
> While doing the calculation for the antiparallel case, two junctions are
> present in the scattering region. So the query that I have is, how do I
> calculate the transmission value for a single junction in this case?
> --
> Niharika Joshi
> Project student,
> IISER,Pune
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> § Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
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