qp2
qp2 copied to clipboard
Cholesky when all vectors are kept
I'm running QP on 16 H atoms with a TZ basis, and it stops with this message:
cholesky: rank_max reached 5120 3,385E-12 Program exited with code 134.
I changed "ao_cholesky_threshold" from 1e-12 up to 1e-10 in the ezfio dir, and now it runs.