Dear Developers,
When running a test calculation, I experienced issues in trying to view the vasprun.xml file. I cannot see the convergence of either energy or forces in p4v. Also, the visual display of relaxation cannot be seen. No option appears to view relaxation. I am not sure if this XML file is written differently or there is some other issue.
vasprun.xml issues with ML calculations
Moderators: Global Moderator, Moderator
-
ritu_tomar
- Newbie
- Posts: 3
- Joined: Tue Oct 18, 2022 9:35 am
vasprun.xml issues with ML calculations
You do not have the required permissions to view the files attached to this post.
-
ferenc_karsai
- Global Moderator
- Posts: 460
- Joined: Mon Nov 04, 2019 12:44 pm
Re: vasprun.xml issues with ML calculations
I've tested your setup (ML_FF, INCAR and POSCAR) in various circumstances.
If you run the POSCAR you supplied then the forces will be zero for structure optimization using machine learning. That is the case because it's a perfectly symmetric structure hence no optimization is needed. If you displace some atoms in the POSCAR, the optimization will find non-zero forces.
I also tried MD's with your POSCAR and your ML_FF file and they seem to run well.
If you run the POSCAR you supplied then the forces will be zero for structure optimization using machine learning. That is the case because it's a perfectly symmetric structure hence no optimization is needed. If you displace some atoms in the POSCAR, the optimization will find non-zero forces.
I also tried MD's with your POSCAR and your ML_FF file and they seem to run well.