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My simulation fails. Any ideas?

Common mistakes are:

  1. CUTOFF not converged. Anything below 200 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.1393324864.txt.gz · Last modified: 2020/08/21 10:15 (external edit)