[CP2K-user] enquiry

Adeolu AYOOLA aayoo... at stu.ui.edu.ng
Wed Jan 13 13:01:25 UTC 2021

hello, everyone I am a new user of cp2k, I am running a simulation which 
has been running for weeks now without stopping and I don't know what could 
have caused it, what I notice is that the temperature gets increasing and 
increasing despite using thermostat. I used Xcrysden to create The 
supercell and copied the coordinate into the cp2k input file, I don't know 
if coordite created from xcrysden can be used for cp2k calculation. Please 
can anybody help out, my input file is attached here. Thanks
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