Error EDDDAV Call to ZHEGV failed. Returncode = 399 1 400

[aniket_singha]

Hello sir,
The single point simulation stopped after few electronic steps like 7 or 8 steps. I have simulated for 400 core and 220 core for around a system of 440 atoms.
Please share the idea to remove this error.
PFA...


Thanks

[aniket_singha]

Hello sir,
Can you please elaborate the reasons for failure and methods to avoid it. I am a new user so don't have much idea. Or please reply where to look for.

Thanks!!

[aniket_singha]

This error can be resolved by changing the algorithm. Please change from normal Davidson to Fast (Davidson and RMM-DIIS).

Thanks you.