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

[姚广笙]

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:

   1. 
   
   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 the following error message:
   Cholesky decompose failed: the matrix is not positive definite or 
   ill-conditioned. 
   2. 
   
   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 (RMS_FORCE and MAX_ITER), but 
   the issue remains unresolved.
   3. 
   
   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,
Yao

guangshengyao36 at gmail.com

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