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]
T_O2.in
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