search

ai-atoms / Lammps-MiLaDy

ML interatomic potentials developed with MiLaDy package and Lammps module to perform calculations with them
MIT License
5 stars 1 forks source link

potential file for LML_W contains file for Fe #1

Closed pgrigorev closed 2 years ago

pgrigorev commented 2 years ago

I think the W_LML.pot file actually contains file for Fe. It is identical to Fe_LML.pot. I guess there was a mistake while creating the files, it would be nice to have it fixed. :sweat_smile:

mcmarinica commented 2 years ago

Thank you Piotr. I have change. I hope the right one :). I will close the topic.

pgrigorev commented 2 years ago

Hi Cosmin. Thank you very much for the quick response. Just one last thing: the cutoff radius in the updated file is 9.4. Could you please confirm that? it seems a bit large to me.

mcmarinica commented 2 years ago

Was fast and bad :)))) Gooooood point Piotr. Actually was in the former format with 2xRcut. I updated /commited the new form. Just git pull. Thank you again !!!!

pgrigorev commented 2 years ago

You are very welcome. Now it is exactly the same as the one that we used, so everything is consistent which is fantastic :) Thank you very much.