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

From: Florian Weik
Subject: [ESPResSo-users] Fwd: How to run a job in a loop?
Date: Mon, 12 May 2014 15:59:51 +0200

---------- Forwarded message ----------
From: Florian Weik <address@hidden>
Date: Mon, May 12, 2014 at 3:57 PM
Subject: Re: [ESPResSo-users] How to run a job in a loop?
To: masoomeh gh <address@hidden>

this is the Mailinglist for the Molecular Dynamics Code Espresso, not for Quantum Espresso. I'm afraid we won't be of much assistance to you. 
You can find resources concerning Quantum Espresso at

On Mon, May 12, 2014 at 3:33 PM, masoomeh gh <address@hidden> wrote:

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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