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System | Who | Action |
|---|---|---|
Graphene with vacancy | Felix/JensH | Increase Fermi Temp from 0.1 to 0.2, use cg |
Graphene with vacancy | cpo | change nbands from -10 to -20, MixerDif(beta=0.03, nmaxold=5, weight=50.0) |
Enzyme for CO2 reduction | grabow | use Davidson solver (faster as well?) |
GPAW Memory Estimation
The get a guess for the right number of nodes to run on for GPAW, run the
following line interactively:
...