faq:common_mistakes
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faq:common_mistakes [2014/02/25 15:13] – vondele | faq:common_mistakes [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Common mistakes are: | Common mistakes are: | ||
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- 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 | - 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)