[QE-users] which data files need to be saved for assuring reproducibility?

[Abdul Muhaymin]

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.