[CP2K-user] [CP2K:19085] thermal equilibration in cp2k

["Thomas D. Kühne"]

Simply set TEMPERATURE in the MOTION/MD section to the desired value. 
The initial velocities are set at random from the Maxwell distribution so as to 
realize the desired temperature. 

Best, 
Thomas Kühne

> Am 07.07.2023 um 11:26 schrieb shweta logon <shwetalogon at gmail.com>:
> 
> Thank you for your reply Thomas D. Kühne, 
> 
> Can you please help me that where do we mention initial temperature? Do I mention &velocity as
>  0 0 0 for each atom in FORCE_EVAL/&SUBSYS section for this or is there any other way to mention initial T and target T?
> 
> If using Nose Thermostat, does using larger timecon increases rate of increasing temperature with time?? 
> 
> Also, during equilibration, should I use REGION GLOBAL or MASSIVE in NOSE ??
> 
> Thanks a lot!
> 
> On Fri, 7 Jul 2023, 1:55 pm "Thomas D. Kühne", <tkuehne at gmail.com <mailto:tkuehne at gmail.com>> wrote:
> 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 <mailto: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 <mailto:thomas.kuehne at upb.de>
> +49/(0)5251/60-5726
> 
> 
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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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