[CP2K-user] [CP2K:20459] Re: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned

[Frederick Stein]

Dear Tiang-Ning,
A failing Cholesky decomposition may have two causes: incorrect geometry or 
too diffuse basis functions. In your case, some atoms are overlapping. 
Please take into account that your unit cell is replicated in all three 
directions such that the distance between some atoms is smaller than it may 
seem on first glance. For instance, the atoms 97-100 are equivalent to each 
other (there are more!).
Best,
Frederick

Tian-Ning Chen schrieb am Mittwoch, 17. Juli 2024 um 21:11:01 UTC+2:

> 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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