[Pw_forum] Input for lambda.x execution for el-ph coupling

[bahadir]

Dear Elie,

as given in lambda.f90 header,
smearing method : 0 for simple gaussian, 1 for Methfessel-Paxton
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.

bahadir

On 03/27/2012 06:00 PM, Elie M wrote:
> 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 Notts
> NG7 2RD
> UK
>
> ------------------------------------------------------------------------
> Date: Tue, 27 Mar 2012 13:41:29 -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 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 <mailto:bahadira at buffalo.edu>
>     To: pw_forum at pwscf.org <mailto: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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>
> -- 
> Dr.Bahadir Altintas
>
> * Dept. of Chemistry
>   SUNY Buffalo
>   NY,USA
>
> * Abant Izzet Baysal University
>    Dept. of Computer Education
>    Bolu,Turkey
>
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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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