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Thanks for your help. i have successfully produced the file mesh_k with kpoints.x. One more thing : In the input we have smearing method set to one; mine is methfessel-paxton; does this correspond to smearing method =2? and what about the Coulom coefficient mu at the end of the input file? Is it found in the omega_log file? where is that situated? I ma deling with graphene. Thanks again for your help.<div><br></div><div>Elie Koujaes</div><div><br></div><div>University of Notts</div><div>NG7 2RD</div><div>UK<br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Tue, 27 Mar 2012 13:41:29 -0400<br>From: bahadira@buffalo.edu<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] Input for lambda.x execution for el-ph coupling<br><br>
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if you are talking about the q-points in elphon out file(whis are
used for naming elph.XXXXXXXXXXXX files), those are not the q-points
that should be used in lambda.in file. you have to generate q points
by the kpoint.x as i explained in previous reply and obtain mesh_k
file as an output of kpoint.x. it will give you the qpoints and
their weights(should give same number of q points as in elhon output
file, if you say 14q points it should give 14 points in mesh_k
file), and yes you must enter the weights in lambda.in file. <br>
<br>
bahadir<br>
<br>
On 03/27/2012 01:35 PM, Elie M wrote:
<blockquote cite="mid:DUB110-W45BAA853EA94A1E5EAB649D34A0@phx.gbl">
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Thanks very much for your response. So if I understood
correctly, the points used for the el-ph calculations (obtained
from ph.x) in my case 10 x 10x 1 (14 q points) are the ones to
be used in the lambda.in file right? what about the weight of
each point? do we need to give them in the input and how to
calculate them?
<div><br>
</div>
<div><br>
</div>
<div>Thanks again<br>
<br>
<div>
<hr id="ecxstopSpelling">Date: Mon, 26 Mar 2012 00:37:24 -0400<br>
From: <a class="ecxmoz-txt-link-abbreviated" href="mailto:bahadira@buffalo.edu">bahadira@buffalo.edu</a><br>
To: <a class="ecxmoz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Subject: Re: [Pw_forum] Input for lambda.x execution for
el-ph coupling<br>
<br>
<title></title>
<br>
if you know the q-grid that you used in elphon calculation,
you can just use kpoint.x and give the information about
system as follow:<br>
<br>
bravais lattice >> {your bravis lattice no 1...14}<br>
filout [mesh_k] >> {just hit enter}<br>
<br>
then it will asks for some info (depends on your lattice),
just enter them<br>
.<br>
.<br>
.<br>
mesh: n1 n2 n3 >> {enter your q-grid in X X X
format "example: 8 8 8"}<br>
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> enter 0 0 0
(no shift for all direction)<br>
write all k? [f] >> {just hit enter}<br>
<br>
then read the file that code creates named mesh_k<br>
<br>
hope it works<br>
<br>
<br>
bahadir<br>
<br>
<br>
On 03/25/2012 09:10 PM, Elie M wrote:
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<div dir="ltr"> Dear all,
<div><br>
</div>
<div>I want to use the lambda.x executable (within the
el-ph interaction package) to calculate the el-ph
coefficient lambda and also Tc. I have read the input
in example07 but have not quite understood how to
produce the points in the input file (it states using
kpoints.x) but still a bit vague for me..Any
clarification regarding this issue would be
appreciated. Thanks</div>
<div><br>
</div>
<div><br>
</div>
<div>Regards</div>
<div><br>
</div>
<div>Elie Moudaes</div>
<div>University of Nottimgham</div>
<div>NG7 2RD</div>
<div>UK</div>
</div>
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Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buffalo
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* Abant Izzet Baysal University
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Bolu,Turkey</pre>
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<pre class="ecxmoz-signature">--
Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buffalo
NY,USA
* Abant Izzet Baysal University
Dept. of Computer Education
Bolu,Turkey</pre>
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