Ion Relaxation Failing with Symmetry
Posted: 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