[CP2K-user] Exploding systems

Jonathan Torstensen jona... at gmail.com
Mon Jul 5 13:00:05 UTC 2021


Dear all,

I have 14 Pt atoms that I want to equillibrate. Basically, the system blows
up with different t from 10 to 273 K, and with smaller step sizes. I thus
suspect there is something worse going on.

Can I get some advice?
I have attached one exemple here of the input file, simulation file and XYZ
out as well as MD out

Best, J
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