faq:common_mistakes
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My simulation fails. What could it be?
Common mistakes are:
CUTOFF
not converged. Anything below 250 is almost certainly too low. Test the convergence explicitly.- SCF cycle not converged.
- Cell too small. Keep in mind that CP2K does not have k-point sampling.
faq/common_mistakes.1393324628.txt.gz · Last modified: 2020/08/21 10:15 (external edit)