Hello!
I just used the MLFF function on VASP and I was wondering how I can turn the MLFF results into a PES that I can graph.
Thank you!
Extracting a PES from VASP runs
Moderators: Global Moderator, Moderator
-
melissa_sanseverino
- Newbie
- Posts: 4
- Joined: Wed Jul 03, 2024 2:23 pm
Extracting a PES from VASP runs
-
alexey.tal
- Global Moderator
- Posts: 372
- Joined: Mon Sep 13, 2021 12:45 pm
Re: Extracting a PES from VASP runs
Dear melissa_sanseverino,
Thank you for your question.
What exactly would you like to plot? It is possible to calculate the potential-energy surface for a particular path (see our wiki). But in principle it depends on too many degrees of freedom to be simply represented in 2D or 3D space. Could you provide some more detail of what type of graph you would like to make?
Best wishes,
Alexey