My simulation fails. Any ideas?
Common mistakes are:
CUTOFFnot 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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1