[CP2K-user] [CP2K:19958] Problem in npt ensemble

[aish k]

Thank you for the response sir. yes sir i am  referring to the average
values of pressure not being constant per timestep.  I am trying to
calculate the coefficient of thermal expansion sir. herewith i have
attached scripts and output screenshot  for two different
temperatures(300k,70k) .  I have used npt ensembles to fix temperature and
pressure but  I am not able to maintain my temperature and pressure at
desired values(300k 0 pressure and 70k and 0 pressure). kindly suggest to
me whether whatever outputs i have shared with you are properly
equilibrated and  correct if not where do i go wrong.

with Thanks,
K.Aishwarya

On Thu, Feb 22, 2024 at 3:49 PM Christopher Pashartis <cpashartis at gmail.com>
wrote:

> Aishwarya,
>
> Can you attach a plot of what you are referring to? I'm assuming you are
> referring to the average values of pressure not being constant per timestep.
>
> Thanks,
>
> Christopher Pashartis
>
>
>
>
>
> On Thu, Feb 22, 2024 at 4:45 AM aish k <
> aishwaryacomputationalphysics at gmail.com> wrote:
>
>> Hello all
>>        , I am new to lammps and I am trying to calculate the coefficient
>> of thermal expansion with npt ensembles but I am not getting constant
>> average values of pressure . I have attached the script for the same .
>> kindly suggest to me where i am getting wrong with npt ensemble.
>>
>> Thanks ,
>> Aishwarya
>>
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