[CP2K-user] [CP2K:12630] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"

lizzy bai baili... at gmail.com
Fri Dec 13 01:17:46 UTC 2019

Dear  Vladimir.

Thank you very much for your reply.
However, when I follow the exercise"AbMD of bulk water
<https://www.cp2k.org/exercises:2016_summer_school:aimd>", the output xyz
format trajectory can show the periodic along xyz. So I don't know what is

Thank you
Best regards


Vladimir Rybkin <rybk... at gmail.com> 于2019年12月12日周四 下午10:25写道:

> Dear Liyi Bai,
> the .xyz files are unwrapped. And they should not look periodic as they
> represent only one (unit) cell. So, there's no problem.
> Yours,
> Vladimir
> четверг, 12 декабря 2019 г., 11:51:08 UTC+1 пользователь lizzy bai написал:
>> Dear Users,
>> I am new to CP2K.
>> Now I am simulating the water-air system using AIMD.
>> In my input file, I set the keywords below. However, the output
>> trajectory not periodic in any directions.
>>        PERIODIC XYZ
>>     &END
>> Does anyone know how to solve this problem? Thank you very much for any
>> suggestion in advance.
>> Best Wishes
>> Liyi Bai
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