[CP2K-user] [CP2K:17792] Temp droping i n NVE ensembles

shamimul Ahsan shamimul1234 at gmail.com
Sat Oct 1 19:03:14 UTC 2022


Dear cp2k users,

I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY) 
system. I fixed the temp at 298K. But during the simulation temperature 
drops and fluctuates around 150K. Ideally, it should fluctuate around 298 
in NVE ensembles. I have attached my input file. Can anybody go through it 
and suggest something? Any suggestion will be highly appreciated.   

With regards
Shamimul Ahsan

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