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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