faq:cholesky_decomp_failed
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faq:cholesky_decomp_failed [2015/12/14 13:11] – created ibethune | faq:cholesky_decomp_failed [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== How do I solve " | ====== How do I solve " | ||
+ | If you see the following error message (line number correct as of CP2K 2.7, Dec 2015), with a routine calling stack that includes '' | ||
+ | |||
+ | < | ||
+ | | ||
+ | | ||
+ | | ||
+ | * [ABORT] | ||
+ | | ||
+ | | ||
+ | | ||
+ | * /| | * | ||
+ | * / \ fm/ | ||
+ | | ||
+ | |||
+ | |||
+ | ===== Routine Calling Stack ===== | ||
+ | |||
+ | 10 cp_fm_cholesky_decompose | ||
+ | 9 make_full_inverse_cholesky | ||
+ | 8 make_preconditioner | ||
+ | 7 prepare_preconditioner | ||
+ | 6 init_scf_loop | ||
+ | 5 scf_env_do_scf | ||
+ | 4 qs_energies | ||
+ | 3 qs_forces | ||
+ | 2 qs_mol_dyn_low | ||
+ | 1 CP2K | ||
+ | </ | ||
+ | |||
+ | 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 [[inp> | ||
+ | * Decrease the value of [[inp> | ||
+ | * Check carefully that the Basis Set(s) chosen for your calculation are appropriate for the system. |
faq/cholesky_decomp_failed.1450098693.txt.gz · Last modified: 2020/08/21 10:15 (external edit)