Hello users,
I have done some calculations using QE (used pw.x, dos.x, bands.x,
pp.x). I want to make sure that my results are reproducible. In this
case, which data files should I keep forever? So far I am keeping all
the data files in the outdir directory. I noticed that inside the
outdir, I have another prefix.save directory where I have several files
in .hdf5 format for up and down wave functions (wfcup*.hdf5 and
wfcdw*.hdf5). I guess these are the wave function which I will keep. But
I also see that in some outdir, I have N number of prefix.wfc* files
where N is the number of processor I used. These files are generated not
after relax or scf calculation I guess but after nscf calculation or
dos.x post-processing, probably. What is the difference between these
two type of files? and which ones should be stored forever to assure
reproducibility? I am using version 7.2 for calculation using 56 cores
and 7.3 for post-processing (dos.x/pp.x) using 10 cores.
Sincerely,
Abdul Muhaymin,
Graduate student,
Institute of nanotechnology and material science,
National nanotechnology research center,
Bilkent University, Ankara.
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