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dceresoli / qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)
GNU General Public License v2.0
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How to use the calculated results to simulate the EPR spectrum? #21

Open mlei012 opened 1 month ago

mlei012 commented 1 month ago

Dear authors,

I run the gipaw code and get the g-tensor, hyperfine coupling. I want to know is there any way to use these data to simulate the EPR spectrum?

I find EasySpin can simulate the EPR spectrum, but it doesn't support gipaw.

Thank you.