[QE-users] Parallelization nscf calculation

[Francesco Delodovici]

Dear users,

I need to use wannier90 on top of quantum espresso to deal with a
multilayer BiFeO3-LaFeO3 with 60 atoms overall.

I run the scf calculation to compute the Kohn-Sham orbitals on a 6x6x4 k-mesh,
and then I need to refine the k-mesh to 18x18x10 with a nscf calculation, asking for 220 bands.
The calculation is spin-polarized to deal with antiferromagnetism in BFO with
the Hubbard corrections to the Fe d states included.

I employ the following parallelization parameters over 360 processors:
-nk 36  -nb 10
without OMP parallelization.

The problem here is that the nscf calculation does not complete within 24 hours,
so I wonder: can I change the parallelization options in order to obtain a better scaling?
What would be a better setting?
I appreciate any suggestion, even though I know that parallelization does not perform miracles.

Thank you,
Francesco Delodovici, CentraleSupelec Paris-Saclay Université
 
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