[CP2K-user] [CP2K:17870] Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.

[Krack Matthias (PSI)]

Hi Andy

Such an error can be caused by a bad input structure or by a basis set with relatively small exponents. Maybe the latter is true in your case. You can try to switch CHOLESKY off<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CHOLESKY>.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Andy Wang <xywang181 at gmail.com>
Date: Saturday, 15 October 2022 at 00:28
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:17867] Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.
Dear all,

I have a structure which has been optimized by Gaussian. Then I want to use CP2K to scan a pair of dihedrals. I am using M06 with all electron potential. The basis set is aug-cc-pvtz. Is the error related to this large basis set?

Thanks in advance for any suggestions.

Bests,
Andy


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