[CP2K-user] [CP2K:22192] issues for computation of atomic PDOS (HSE06 level of theory)

[Lorenzo Lagasco]

Good evening,
I am a new user of CP2K. I would like to calculate the atomic PDOS for a 
coumarin 343 molecule, starting from a RESTART-wfn file of a previous 
calculation at the PBE level of theory. I have tried various 
diagonalization methods (CG, DIIS) with different preconditioners 
(FULL_KINETIC and FULL_SINGLE_INVERSE), but in all cases I obtain an error 
like this:
“Cholesky decompose failed: the matrix is not positive definite or 
ill-conditioned.” Here attached the input and output file of my calculation.

How can I solve this problem?

Thanks in advance for the help

Best regards

Lorenzo Lagasco

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