Author Topic: Parallelization of ProjectedDensityOfStates  (Read 2745 times)

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Offline sukhito teh

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Parallelization of ProjectedDensityOfStates
« on: July 25, 2024, 06:42 »
Dear users and staffs,
May I know how parallelization works in ProjectedDensityOfStates ? Lets say I have 4 kpoints, does that mean I should use not more than 4 processes in calculation? And how can I know what is the reduced number of kpoints?
Thank you for your attention.

best regars,
sukhito

Offline Anders Blom

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Re: Parallelization of ProjectedDensityOfStates
« Reply #1 on: July 30, 2024, 00:23 »
Most analysis functions are indeed parallelized over k-points. I suppose you just used the number 4 as an example, which could correspond to 2x2x1 k-points, but it's a very low number for any accurate DOS results. So let's use a more realistic example of 5x5x5 points. We then have roughly 5*5*5/2=62 points, by simply halving the product due to time-reversal symmetry. So running this on 32 or 64 cores will work quite well. The actual number can be computed as
len(MonkhorstPackGrid(5,5,5).kpoints())
which comes out to 63.