[DFTB-Plus-User] MD Thermostat temperature varied

[Achyut Subedi]

Hello DFTB+ community,

I have been trying to perform MD simulation for a ~300 atom system with
NoseHoover as the thermostat as implemented in DFTB+.
I wanted to run the simulation at different temperatures in a NVT ensemble.
But at 300K, the md.out file shows temperature drop from 300K to 100k with
different steps.

My input files looks as :

Driver = VelocityVerlet {
  MovedAtoms = 1:-1
  Steps = 200 #less step to see if my code is correct ( I am a beginner )
  TimeStep [fs] = 0.5
  Thermostat =  NoseHoover{
    Temperature [Kelvin] = 300.0
AdaptFillingTemp = Yes
CouplingStrength [cm^-1] = 3200

Can anyone suggest what could be the problem? with this varying temperature?

-- 
Best Regards
Er. Achyut Subedi
Registered Mechanical Engineer
(IOE, TU, Nepal)
+977-9847703110
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