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faq:common_mistakes

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faq:common_mistakes [2014/02/25 10:37]
oschuett created
faq:common_mistakes [2020/08/21 10:15] (current)
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-====== My simulation fails. What could it be? ======+====== My simulation fails. Any ideas? ======
  
 Common mistakes are: Common mistakes are:
-  - ''CUTOFF'' not converged. Anything below 250 is almost certainly too low. [[converging_cutoff|Test the convergence explicitly]].+  - ''CUTOFF'' not converged. Anything below 200 is almost certainly too low. [[howto:converging_cutoff|Test the convergence explicitly]].
   - SCF cycle not converged.   - SCF cycle not converged.
   - Cell too small. Keep in mind that CP2K does **not** have k-point sampling.   - Cell too small. Keep in mind that CP2K does **not** have k-point sampling.
 +  - atoms missing / wrong coordinates : visualize your geometry, including periodic images
  
faq/common_mistakes.1393324628.txt.gz ยท Last modified: 2020/08/21 10:15 (external edit)