[CP2K-user] [CP2K:21119] Help with Temperature Fluctuations in MD

[Lucas Lodeiro]

Hi,

>From your ener file it is clear that there is some high reorganization or
reaction for your system... the potential energy falls from -6631 to .6669
Hartrees, 38 Hartrees of fall is not due to the normal AIMD oscillations or
thermal effects. Did you optimize your slab structure before to run the MD?
Taking into account the atoms listed on the input you are simulating a
perovskite Cs/FA/MA-PbBr_3, which has high reorganization at the surface,
w.r.t. the bulk structure, when the cleavage to construct the slab is done.
For Cs/FA/MA-Br surface, could be organic cation rotations, and for PbBr
surface there is a high reordering due to surface states/dangling bonds,
and also rotations of organic cations. Here you can read a paper dedicated
to this features of perovskites:
https://pubs.acs.org/doi/full/10.1021/acsomega.0c04420

Also, in your input, at fixed atom section you can use (if the complete
list of numbers from 1 to 483 is needed): LIST 1..483

Regards - Lucas

El jue, 6 feb 2025 a las 10:30, Rishikanta Mayengbam (<
rishikantamayengbam at gmail.com>) escribió:

> Dear users,
>
> I’m running an NVT MD simulation for a molecule on a slab (vacuum in y
> direction) in CP2K at 300 K using a Nose-Hoover thermostat, but I’m seeing
> extreme temperature fluctuations (up to 50,000 K within a few steps).
>
> Do you have any suggestions on how to stabilize the temperature? Any
> insights would be greatly appreciated.
>
> Best,
> Rishikanta
>
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