[CP2K-user] [CP2K:19080] thermal equilibration in cp2k

[shweta logon]

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> 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>:
>
> 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
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