[CP2K-user] [CP2K:17798] Temp droping i n NVE ensembles

[shamimul Ahsan]

Thank you very much Prof. Thomas Kühne and Dr. Lucas Lodeiro for your
valuable suggestions. Now my system is running perfectly fine. Thank you
very much very once again.

With regards
Shamimul Ahsan

On Sun, Oct 2, 2022 at 9:38 PM Lucas Lodeiro <elunicolomo at gmail.com> wrote:

> Hello Shamimul Ahsan,
>
> An option to avoid the NVT ensemble is starting from an optimized geometry
> (well converged) and initializing the NVE MD with 2T temperature, where T
> is the target temperature. If everything performs well after some
> picoseconds the MD should be oscilate around T, giving T as the average
> temperature. This framework works well to me for solid state and isolated
> molecules.
>
> Regards - Lucas
>
> El dom, 2 oct 2022 a las 11:41, Thomas Kühne (<tkuehne at gmail.com>)
> escribió:
>
>> Dear Shamimul Ahsan,
>>
>> the systems needs to be equilibrated in the canonical NVT ensemble first,
>> ideally with massive thermosetting. If fo instance your initial geometry
>> originates
>> from a geometry optimization, the kinetic energy is in the beginning
>> converted
>> into potential energy to yield an equilibrium structure at 298 K, instead
>> of 0 K.
>> The same may be true if you have equilibrated the system using another
>> level
>> of theory …
>>
>> Best,
>> Thomas Kühne
>>
>> Am 01.10.2022 um 21:03 schrieb shamimul Ahsan <shamimul1234 at gmail.com>:
>>
>> Dear cp2k users,
>>
>> I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY)
>> system. I fixed the temp at 298K. But during the simulation temperature
>> drops and fluctuates around 150K. Ideally, it should fluctuate around 298
>> in NVE ensembles. I have attached my input file. Can anybody go through it
>> and suggest something? Any suggestion will be highly appreciated.
>>
>> With regards
>> Shamimul Ahsan
>>
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>> .
>> <zeo_nve.in>
>>
>>
>>
>>
>> ==============================
>> Thomas D. Kühne
>> Dynamics of Condensed Matter
>> Chair of Theoretical Chemistry
>> University of Paderborn
>> Warburger Str. 100
>> D-33098 Paderborn
>> Germany
>> thomas.kuehne at upb.de
>> +49/(0)5251/60-5726
>>
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>


-- 
S.A.M Shamimul Ahsan
Scientific Officer-C
Atomic Mineral Directorate For Exploration & Research
Department of Atomic Energy
Government of India
Nagarbhavi
Bangalore-560072
India

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