[CP2K-user] [CP2K:20767] Request for Assistance with CP2K Calculation - Cholesky Decomposition Failure

[guangshengyao36]

Dear all,
I hope this message finds you well.
I am currently working on the geometry optimization of a Ga- and Al-doped ZSM-5 zeolite using CP2K. However, I have encountered a persistent issue during the calculation that I have not been able to resolve, and I would like to kindly request your assistance.
Here are the details of the issue:
During the geometry optimization run, despite increasing the SCF iteration limit, improving the energy cutoffs, and adjusting the precision settings, the calculation fails during the SCF convergence and Cholesky decomposition steps with an error message indicating that the matrix is not positive definite or is ill-conditioned.
I have tried switching from OT (Orbital Transformation) to traditional diagonalization for SCF solving, using higher cutoff energies, and increasing grid precision, but the problem persists. Additionally, I have relaxed the geometry optimization conditions, but the issue remains unresolved.
The error message suggests a numerical instability, likely related to a non-positive definite matrix or ill-conditioned system. I suspect that this may be caused by the initial geometry or my SCF settings, but I am unsure how to proceed.
To help you better understand the issue, I have attached my input files to this email. I would greatly appreciate it if you could review the input and suggest any necessary modifications.
Specifically, I would like to ask:
Could this issue be related to my initial geometry setup?
Are there any recommended numerical parameters or settings to avoid Cholesky decomposition failures?
Do you have any suggestions for debugging or resolving this issue?
Thank you very much for your time and consideration. I look forward to any guidance or recommendations you may have.
Best regards,
Andy
guangshengyao36 at gmail.com 
2024.10.14

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