[gpaw-users] How to set number of bands for automation of calculations for effective parallelization

[mohnish pandey]

Dear GPAW users,

I want to automate the calculation of several compounds. But the problem
which I am facing is parallelizing the process effectively. I want to set
the number of bands as the multiple of 8 so that I can parallelize
effectively, but for that I need to have good initial guess for the number
of bands for the particular system. I was wondering if there exist any
option to get the number of bands(*initial_bands*) (which is equal to
number of atomic orbitals by default) a priori and then using something
like '*nbands = 8*int((initial_bands+8)/8) *to make it a multiple of four.
Thanks a lot in advance.

-- 
Regards,
MOHNISH,
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Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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