[CP2K-user] enquiry

[Adeolu AYOOLA]

ok, thanks, any suggestion?


On Wednesday, January 13, 2021 at 2:18:32 PM UTC+1 Marcella Iannuzzi wrote:

> 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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