[CP2K-user] GEO_OPT converges but not MD

[bri...@gmail.com]

Hello all,
I'm looking to simulate the adsorbance of a radical species on a Pt 
surface, but having trouble running MD. I get a converged GEO_OPT with 
reasonable criteria, but when I switch to running an MD with the optimized 
structure the SCF won't converge even after 300 cycles. I'll attach both 
the GEO_OPT and MD outputs along with my input. Any suggestions would be 
greatly appreciated as I'd be looking to add more species to the surface, 
but want to get this "simple" system working first. 

Thank you!
Brian
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