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[ESPResSo-users] How to run a job in a loop?

From: masoomeh gh
Subject: [ESPResSo-users] How to run a job in a loop?
Date: Mon, 12 May 2014 15:33:03 +0200


I am a beginner with QE and to learn it, I am trying to run a few examples in QE. I am currently writing a job script (in .xrsl format) to submit a test to a grid to run it (this also is part of a grid computing course). For the job description, I would like to expand an example as the following: 


    calculation = 'scf'



    tstress = .true.

    tprnfor = .true.

    outdir = '/home/espresso5.0.2/tmp'

    pseudo_dir = '/home/espresso5.0.2/psudo'



    ibrav=  2, celldm(1) =6.6, nat=  2, ntyp= 1

    ecutwfc =40




    mixing_mode = 'plain'

    mixing_beta = 0.7 

    conv_thr =  1.0d-8



  C  12.011  C.pz-vbc.UPF


  C 0.00 0.00 0.00 

  C 0.25 0.25 0.25                  

 K_POINTS {automatic}

    4 4 4 0 0 0 

in a loop to be able to change the highlighted fields (ecutwfc, celldm and k). I would like to use for example a loop like to run this example to calculate etot for cutoffs: 30 40 50 60 70 80 90 100

Now, my question is this: can anyone let me know if there is any user guide for writing such scripts or any other way to approach the solution? 

I have to mention that I am able to run this example for only one value of ecutwfc as it is in the input file as above but I want to be able to do this calculation for a range of ecutoffs (or even cell dimensions and k-points) in a loop when I submit it to the grid.

Best regards,

Masoomeh Ghasemi

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