|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
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
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.
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