[CP2K-user] enquiry

[Marcella Iannuzzi]

The coordinates seem OK
The simulation cell is instead probably wrong
By visualising the replica in x and y one can notice that there is 
something strange. 
Regards
Marcella
On Wednesday, January 13, 2021 at 2:01:26 PM UTC+1 aa... at stu.ui.edu.ng 
wrote:

>
> 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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