[CP2K-user] [CP2K:19869] AIMD NPT temperature control

[李亜飛]

Dear All
Recently，  I want to simulate the adsorption process of single molecules on 
the crystal surface.
That is, the adsorption of GaN molecules on the surface of GaN<0001 >.

I built a 4*4*3 supercell from a GaN cell.
During the calculation, I fixed the last layer of GaN supercell（4*4*3rd）.
Then, a GaN molecule is added at a position 0.4nm away from the upper 
surface of the supercell.

when I uesd NOSE，The temperature will continue to decrease
ENSEMBLE NVT
  STEPS 3000
  TIMESTEP 0.5
  TEMPERATURE 973.15
  &THERMOSTAT
    &NOSE
      TIMECON 50
    &END NOSE
  &END THERMOSTAT

when I uesd CSVR，The temperature will continue to increase
ENSEMBLE NVT
  STEPS 3000
  TIMESTEP 0.5
  TEMPERATURE 973.15
  &THERMOSTAT
    &CSVR
      TIMECON 50
    &END CSVR
  &END THERMOSTAT

How should I control the temperature?

Thank you very much
yours
LI

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