[CP2K-user] [CP2K:21975] How to solve "Cholesky decomposition failed. Matrix ill conditioned"?

Ziming Wang zimingwang0802 at gmail.com
Wed Nov 19 08:41:18 UTC 2025


When I used HSE06 to calculate the 2D GaN band structure, I used the 
self-consistent wavefunction of PBE as an initial guess for HSE06, then 
encountered the problem described in the question——"Cholesky decomposition 
failed. Matrix ill conditioned?" Please give valuable suggestion. i have 
attechad input file and output file.

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