[CP2K-user] [CP2K:17796] Temp droping i n NVE ensembles

[Thomas Kühne]

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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