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Dear Pankaj,<br>
<br>
if you are speaking about the k-points in the scf calculations,
then the correct thing to do is the second.<br>
The optimal number of k-points depends on the band structure and on
the size of the BZ. The latter in turn depends on the size of the
simulation cell. Since this is usually much shorter for the
electrode, then the corresponding number of k-points along the
transport direction must be larger.<br>
Regarding the k-points in the transport calculations, if you are
simulating a one-dimensional system then you just need one k-point
in the perpendicular directions xy (because the transmission does
not depend on k_perp, in principle). If the system has extended
leads instead, you need to choose a k_perp-points set that
integrates the transmission in the 2D-BZ with sufficient accuracy.
This set might be larger than that of the scf calculation.<br>
<br>
HTH<br>
<br>
GS<br>
<br>
On 04/11/2012 09:14 AM, pankaj sahota wrote:
<blockquote
cite="mid:CADww=110Paam7D5zWDmj=xTnqU81J7V0G=o5s775L+N87eZxNQ@mail.gmail.com"
type="cite">
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charset=ISO-8859-1">
<font color="#330099">Hi,<br>
<br>
Can anybody tell me that if I want to calculate the transport
properties of a wire then do I have to take the same kpoints for
the scattering region and electrode or they can be chosen
differently because kpoints for both of them will be generated
differently due to the different length along the z-direction.<br>
<br>
Thanks and regards.<br>
Pankaj<br clear="all">
</font><br>
-- <br>
<font color="#000099">Pankaj Kumar<br>
DST Project Fellow(Ph.D.)<br>
Department of Physics<br>
The LNM IIT Jaipur<br>
Mob. No. +91 9736694726</font><br>
<br>
</blockquote>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
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