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- To get parallelization over bands, we can at the moment only use the rmm-diis eigensolver (cg and davidson don't work).
- The number of bands must be divisible by the number of CPUs, according to Jens Jurgen.
- At the moment there is no dipole correction in planewave mode.
- Density mixing is still done in real-space
GPAW Geometry Optimizations
With GPAW one can do geometry optimizations a factor of 10 faster in LCAO mode (with smaller memory requirements). Then it's necessary to "tweak" the optimization with a little bit of running in FD mode.
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