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System | Who | Action |
|---|---|---|
Graphene with vacancy | Felix Studt | Increase Fermi Temp from 0.1 to 0.2, use cg |
Graphene with vacancy | Chris O'Grady | change nbands from -10 to -20, MixerDif(beta=0.03, nmaxold=5, weight=50.0) |
Nitrogenase FeVCo for CO2 reduction | Lars Grabow | use Davidson solver (faster as well?), although later jvarley said MixerSum |
Several surfaces | Andy Peterson | Broyden mixer with Beta=0.5 |
TiO2 | Monica Garcia-Mota | MixerSum(0.05,6, 50.) |
MnxOy | Monica Garcia-Mota | Broyden MixerSum |
Co3O4 | Monica Garcia-Mota | Davidson eigensolver, MixerSum(beta=0.05, nmaxold=5, weight=50) or MixerSum(beta=0.05, nmaxold=6, weight=100) |
Other tricks:
- To speed up the poisson solver, use something like gpts=h2gpts(h=0.18, atoms.get_cell(), idiv=8) to get a nicely divisible-by-large-power-of-2 grid. This helps the "multi grid" poisson solver.
- experiment with Fermi smearing to help improve convergence
- experiment with number of empty bands to help improve convergence
GPAW Planewave Mode
Jens Jurgen has a post here that discusses how to select plane wave mode in your script.
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