[CP2K-user] Temperature convergence

SUBHASISH MALLICK 2016r... at mnit.ac.in
Sun Dec 1 11:36:32 UTC 2019


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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