faq:cholesky_decomp_failed
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How do I solve "CPASSERT failed" in cp_fm_cholesky.F?
If you see the following error message (line number correct as of CP2K 2.7, Dec 2015), with a routine calling stack that includes prepare_preconditioner, for example:
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:94 *
*******************************************************************************
===== 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). Here are some causes / possible solutions:
- Try some of the other PRECONDITIONER options, which may prove to be more stable for your system.
- Decrease the value of EPS_DEFAULT or EPS_PGF_ORB, to reduce the amount of numerical noise in the construction of S.
- Check carefully that the Basis Set(s) chosen for your calculation are appropriate for the system. If the basis set is over-complete this could result in a singular overlap matrix - try switching to a smaller basis set.
faq/cholesky_decomp_failed.1450123436.txt.gz · Last modified: (external edit)
