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faq:common_mistakes

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My simulation fails. What could it be?

Common mistakes are:

  1. CUTOFF not converged. Anything below 250 is almost certainly too low. Test the convergence explicitly.
  2. SCF cycle not converged.
  3. 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)