[CP2K-user] enquiry

[Marcella Iannuzzi]

Well, you need to give the right simulation cell. 
I doubt that your system is orthorhombic, in the first place.
Doesn't Xcrysden  provide also the cell?

Regards
Marcella

On Wednesday, January 13, 2021 at 2:21:10 PM UTC+1 aa... at stu.ui.edu.ng 
wrote:

> 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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