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common_mistakes
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faq:common_mistakes
This is an old revision of the document!
My simulation fails. Any ideas?
Common mistakes are:
CUTOFF
not converged. Anything below 200 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.
atoms missing / wrong coordinates : visualize your geometry, including periodic images
faq/common_mistakes.1393341234.txt.gz
· Last modified: 2020/08/21 10:15 (external edit)
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