Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.

[Andy Wang]

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

[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.

 

HTH

 

Matthias

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