[Pw_forum] wannier_ham.x takes long time, wonder why?

[L Zhang]

Dear pwscf users,

I am running the wannier_ham.x, to construct a wannier hamiltonian for NiO.
The scf and nscf runs finished quickly, but the wannier_ham.x took much
longer time than I expected.

Currently I am running it on Cray XC30 (nersc, edison) with 96 processors,
and 4 hrs didn't finish the job. Of course I am submitting new jobs with
longer time limits now, but meanwhile I am not sure if I did something
wrong, or it's just indeed a very consuming calculation.

I attached all input/output files for the scf, nscf and wannier_ham.x runs.
The inputs are basically copied from
"examples/WannierHam_example/run_example", with small changes. Is there
anything that I should improve?

If the inputs are ok, then how large should I expect the job to be (how
many cpus and hrs) ?
And, just curious, why it's consuming? we already have the needed
information for all k-points, saved in that .save folder, it should be
quick, am I right?

Thanks for any help.

Long Zhang
Dept of Physics, U of Florida
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