faq:cholesky_decomp_failed
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faq:cholesky_decomp_failed [2015/12/14 13:38] – ibethune | faq:cholesky_decomp_failed [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | This says that CP2K failed to compute a Cholesky decomposition during the construction of the preconditioner for [[: | + | This says that CP2K failed to compute a Cholesky decomposition during the construction of the preconditioner for OT. Most likely, the overlap matrix (S) has become singular (or at least numerically close to singular). |
- | * Try some of the other [[https:// | + | * Try some of the other [[inp>FORCE_EVAL/ |
- | * Decrease the value of [[https:// | + | * Decrease the value of [[inp>FORCE_EVAL/ |
- | * Check carefully that the Basis Set(s) chosen for your calculation are appropriate for the system. | + | * Check carefully that the Basis Set(s) chosen for your calculation are appropriate for the system. |
faq/cholesky_decomp_failed.1450100316.txt.gz · Last modified: 2020/08/21 10:15 (external edit)