[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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