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Thanks again for your help<div><br></div><div>Regards </div><div><br></div><div>Elie<br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Tue, 27 Mar 2012 22:18:44 -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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Dear Elie,<br>
<br>
as given in lambda.f90 header,<br>
smearing method : 0 for simple gaussian, 1 for Methfessel-Paxton<br>
you have to decide what mu should be for your system. as i have seen
in most articles, intermediate value is ~0.12 but depends on system.
it cannot be found in any output file. <br>
<br>
bahadir<br>
<br>
On 03/27/2012 06:00 PM, Elie M wrote:
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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>
<hr id="ecxstopSpelling">Date: Tue, 27 Mar 2012 13:41:29 -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>
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:
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<div dir="ltr"> 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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<pre class="ecxmoz-signature">--
Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buffalo
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* Abant Izzet Baysal University
Dept. of Computer Education
Bolu,Turkey</pre>
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* Dept. of Chemistry
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* Abant Izzet Baysal University
Dept. of Computer Education
Bolu,Turkey</pre>
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