[CP2K-user] [CP2K:18994] Re: drastic change in pressure on changing smoothing

Vyacheslav Bryantsev vyacheslav.bryantsev at gmail.com
Tue Jun 27 15:57:21 UTC 2023

Dear CP2K Developers,

If the stress tensor with "smoothing" is not currently correct, I am 
writing to ask if the forces on individual atoms are still correct and 
those can be used to fit the machine learning potential for running NPT 
I am asking because we did the DeepMD fitting with and without "smoothing" 
and it seems that only without "smoothing" we were able to reproduce the 
trend in the experimental densities as a function of the temperature. Is 
not getting the correct stress tensor has something to do with not getting 
the correct densities with DeepMD? Please advise. 

Thank you,
Vyacheslav Bryantsev

On Monday, February 24, 2020 at 3:40:42 AM UTC-5 Sergi Ruiz-Barragan wrote:

> Thanks Travis.

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