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.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
