[CP2K-user] Temperature convergence

[Travis]

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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