<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Niharika joshi,<div><br></div><div> 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.</div><div><br></div><div>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).</div><div>The difference is that the leads are the same in the parallel case, while they are different in the antiparallel one.</div><div>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).</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div><br></div><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><div dir="ltr"><div>Dear all,<br><br>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 ( <a href="http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html" target="_blank">http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html</a>
) I have calculated the transmission when the magnetic moment of TM on
both the sides are aligned parallel and antiparallel to each other.<br>
</div><br>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?<br clear="all"><br>-- <br>Niharika Joshi<br><span style="color:rgb(192,192,192)">Project student, </span><br style="color:rgb(192,192,192)">
<span style="color:rgb(192,192,192)">IISER,</span><span style="color:rgb(192,192,192)">Pune</span><br>
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