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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

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!!

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

Thanks you.