[CP2K-user] [CP2K:20457] Cholesky decompose failed: the matrix is not positive definite or ill-conditioned

[Tian-Ning Chen]

Dear CP2K experts

As CP2K beginner, I tried to do cell optimization for zeolite Beta-A unit 
cell (downloaded from IZA database), but I got error message "Cholesky 
decompose failed: the matrix is not positive definite or 
ill-conditioned." when the program performs preconditioner for SCF 
wavefunction optimization. I am not sure this is caused by bad geometry 
since Beta-A is directly downloaded from IZA database.

Beta_A.xyz, input and output are attached.

I can turn the PRECONDITIONER OFF, but it cannot converge.

After expanding the unit cell by  2 × 2 × 1 to a 25.4 × 25.4 × 26.4 Å3 supercell 
(Beta_A_221_cellopt.xyz), cell optimization can be performed. However, I 
want to use unit cell for NEB and DIMER. Can someone resolve the issue?

Much appreciation for your help!

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