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System | Who | Action |
|---|---|---|
Graphene with vacancy | Felix /JensH Studt | Increase Fermi Temp from 0.1 to 0.2, use cg |
Graphene with vacancy cpo | Chris O'Grady | change nbands from -10 to -20, MixerDif(beta=0.03, nmaxold=5, weight=50.0) |
Nitrogenase FeVCo for CO2 reduction | grabow Lars Grabow | use Davidson solver (faster as well?), although later jvarley said MixerSum |
Several surfaces | aap Andy Peterson | Broyden mixer with Beta=0.5 |
TiO2 | Monica Garcia-Mota | MixerSum(0.05,6, 50.) |
GPAW Memory Estimation
The get a guess for the right number of nodes to run on for GPAW, run the
following line interactively:
...