[CP2K-user] [CP2K:22194] Re: issues for computation of atomic PDOS (HSE06 level of theory)

[Marcella Iannuzzi]

Hi Lorenzo

Try with a smaller number of  NLUMO in PDOS, like 50
Regards
Marcella


On Monday, April 20, 2026 at 6:54:20 PM UTC+2 lagasco... at gmail.com wrote:

> 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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