[QE-users] Difference between data file saved inside outdir

[Paolo Giannozzi]

hdf5 files are in portable format, one per k-point, independent upon the 
number of processors and the kind of parallelization.

prefix.wfc* files are in nonportable binary format, one per processor, 
depend upon the number of processors and the kind of parallelization.

For reasons that is too long to explain, calculations that use SCF 
wavefunctions read then from "portable" format and re-write them to 
"non-portable" format. It's a little bit dumb and actually unnecessary 
in most cases.

Paolo

On 28/03/2024 08:04, Abdul Muhaymin via users wrote:
> Hello all,
> 
> After a spin-polarized scf calculation, I have several files such as 
> wfcup#.hdf5, wfcdw#hdf5 etc in in outdir/prefix.save. The number of the 
> files are equal to the 2*number of k points. However, after nscf 
> calculation, I am getting more data files in the outdir (not in 
> outdir/prefix.save). I have N number of prefix.wfc* files where N is the 
> number of processor I used. What is the difference between these two 
> type of files? Are they both wavefunction? If I delete them, will there 
> be any problem?
> 
> Sincerely,
> Abdul Muhaymin,
> Graduate student,
> Bilkent University, Ankara.
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216