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.
Elie Koujaes
University of NottsNG7 2RDUK
Date: Tue, 27 Mar 2012 13:41:29 -0400
From: bahad...@buffalo.edu
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Input for lambda.x execution for el-ph coupling
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.
bahadir
On 03/27/2012 01:35 PM, Elie M wrote:
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?
Thanks again
Date: Mon, 26 Mar 2012 00:37:24 -0400
From: bahadira at buffalo.edu
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Input for lambda.x execution for
el-ph coupling
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:
bravais lattice >> {your bravis lattice no 1...14}
filout [mesh_k] >> {just hit enter}
then it will asks for some info (depends on your lattice),
just enter them
.
.
.
mesh: n1 n2 n3 >> {enter your q-grid in X X X
format "example: 8 8 8"}
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> enter 0 0 0
(no shift for all direction)
write all k? [f] >> {just hit enter}
then read the file that code creates named mesh_k
hope it works
bahadir
On 03/25/2012 09:10 PM, Elie M wrote:
Dear all,
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
Regards
Elie Moudaes
University of Nottimgham
NG7 2RD
UK
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--
Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buffalo
NY,USA
* Abant Izzet Baysal University
Dept. of Computer Education
Bolu,Turkey
_______________________________________________
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Pw_forum at pwscf.org
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_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
--
Dr.Bahadir Altintas
* Dept. of Chemistry
SUNY Buffalo
NY,USA
* Abant Izzet Baysal University
Dept. of Computer Education
Bolu,Turkey
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