[CP2K-user] [CP2K:12585] Re: Temperature convergence

[Safaa Sader]

:(
On Mon, Dec 2, 2019, 5:56 PM Travis <polla... at gmail.com> wrote:

> Hi,
>
> Your current setup is more appropriate for production simulations. Try a
> stronger thermostating procedure,
>
>   &MD
>     ENSEMBLE NVT
>     STEPS 6000
>     TIMESTEP 0.5
>     TEMPERATURE 300.0
>     &THERMOSTAT
>       REGION GLOBAL
>       TYPE CSVR # or AD_LANGEVIN is OK, use REGION MASSIVE with this one
>       &CSVR # Bussi velocity rescaling
>         TIMECON 20 # can be 10-20 for very strong thermostat
>       &END
>     &END
>   &END MD
>
> -T
>
>
> On Sunday, December 1, 2019 at 7:36:32 AM UTC-4, SUBHASISH MALLICK wrote:
>>
>> I am running a DFT-MD simulation considering 300 K as the temperature of
>> the system under noose-hoover thermostat. But the simulation process reach
>> to the equilibrium after 3 ps and the kinetic energy values indicate the
>> temperature is around 200 K. I am attaching the particular section of the
>> input herein.
>>   &MD
>>     ENSEMBLE NVT
>>     STEPS 6000
>>     TIMESTEP 0.5
>>     TEMPERATURE 300.0
>>     &THERMOSTAT
>>       REGION MOLECULE
>>       &NOSE
>>         LENGTH 3
>>         YOSHIDA 3
>>         TIMECON 1000
>>         MTS 2
>>       &END NOSE
>>     &END
>>   &END MD
>> I am little confused that why the system is not reaching to the
>> temperature 300 K.
>>
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