[CP2K-user] [CP2K:22195] Re: issues for computation of atomic PDOS (HSE06 level of theory)

[Lorenzo Lagasco]

Good afternoon,

I’ll take this opportunity to ask for further details regarding a PDOS
calculation for a system consisting of a CuAlO₂ slab with an organic dye
anchored on its surface.

When I run the calculation with a MEDIUM level of printing (input
attached), the job stops before the SCF cycle begins. This makes me suspect
there might be a memory issue.

I would like to ask how I could resolve this problem.

Thank you again for your valuable help.


Il giorno lun 20 apr 2026 alle ore 21:38 Marcella Iannuzzi <
marci.akira at gmail.com> ha scritto:

>
> 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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