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parallel={'domain': 1}
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In planewave mode I guess believe we also can only parallelize over ( reduced ?) k-points, spins, and bands. We have to manually set the right numbers for these to match the numbers of CPUs.*
- To get parallelization over bands, we can at the moment only use the rmm-diis eigensolver (cg and davidson don't work).
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- The number of bands must be divisible by the number of CPUs, according to Jens Jurgen.
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- At the moment there is no dipole correction in planewave mode.
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- Density mixing is still done in real-space
GPAW Memory Estimation
The get a guess for the right number of nodes to run on for GPAW, run the
following line interactively:
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