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

Wed Mar 28 04:52:54 CEST 2012

Thanks again for your help
Regards 
Elie

Date: Tue, 27 Mar 2012 22:18:44 -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

    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

                    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 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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            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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