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. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/c6519456-e291-4463-814d-b221c16fe9d0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c6519456-e291-4463-814d-b221c16fe9d0n%40googlegroups.com</a>.