[CP2K-user] [CP2K:11864] Restarting path integral MD simulation (PIGLET)

[Unmesh Mondal]

Dear Thomas,

Thank you for your reply. But,
EPS_DEFAULT 1.0E-12
EPS_SCF 1.0E-7
needs to be tightened to reduce drift in constant of motion which I will
certainly incorporate . Additionally, what bothers me is the sudden jump at
the
restart point which dies off in 20-30 steps. I am attaching the zoomed in
figure highlighting the area of concern. I don't experience the same with
classical nuclei AIMD.

Please do correct me if I have misunderstood the suggestion or any concept.

Regards,
Unmesh
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