Queries about input and output files, running specific calculations, etc.
Moderators: Global Moderator, Moderator
-
michael_walkup
- Newbie
- Posts: 11
- Joined: Tue Jun 18, 2024 8:25 pm
#1
Post
by michael_walkup » Mon Apr 28, 2025 5:01 pm
Hello,
I'm trying to relax a structure of octabutoxyphthalocyanine, but when I turn symmetry on, the calculation fails after a couple hours, and I'm unsure of what the problem is. I am able to run the calculations without symmetry just fine, so I presume it's something to do with the way it's set up with symmetry. Is there anything I need to change aside from setting ISYM=1? I've attached the relevant files.
Thanks,
Michael
You do not have the required permissions to view the files attached to this post.
-
fabien_tran1
- Global Moderator
- Posts: 449
- Joined: Mon Sep 13, 2021 11:02 am
#2
Post
by fabien_tran1 » Mon Apr 28, 2025 5:56 pm
Hi,
Could you please also provide the OUTCAR files of the two calculations (symmetry turned on/off)?