thermal equilibration in cp2k

[Shweta]

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 !!

["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

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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...@upb.de

+49/(0)5251/60-5726

[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!

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["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

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