[QE-users] Not able to converge Triplet O2 with quantum espresso v 7.2

[AKHILESH SHARMA 22909003]

Hello everyone

I'm currently facing challenges in optimizing the triplet state of an
dioxygen molecule within Quantum espresso version7.2. In order to calculate
the change in  energy in my reaction pathway, it requires the energy of a
dioxygen molecule. I've already set up the calculation with the parameters
specified in the input file but at the end it is not converging. Below,
I've provided both the input and output files for your reference and I have
also attached the image of the error. I would greatly appreciate your
assistance in resolving this issue.
[image: image (1).png]
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