[CP2K-user] [CP2K:19078] thermal equilibration in cp2k

["Thomas D. Kühne"]

Dear Shweta, 

either set the temperature to 300K using any thermostat such as Nose for instance. 
The speed of increase can be indirectly controlled using the time constant. Alternatively, 
you can use TEMEPERATURE_ANNEALING with a factor larger than 1 for a controlled 
exponential temperature increase. 

Best, 
Thomas Kühne

> Am 07.07.2023 um 09:37 schrieb Shweta <shwetalogon at gmail.com>:
> 
> Hi all,
> 
> Can anyone please help me with the thermal equilibration in cp2k. How to achieve gradual increase in temperature from 0K to 300K using Nose thermostat in cp2k? 
> 
> Many thanks !!
> 
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==============================
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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