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

[Elie M]

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: 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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    -- 
Dr.Bahadir Altintas

* Dept. of Chemistry
 SUNY Buffalo
 NY,USA

* Abant Izzet Baysal University
  Dept. of Computer Education
  Bolu,Turkey
  


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