Dear Jinfan,
given the calculated EPR g-tensor and hyperfine coupling,
you must use a software package to *simulate* the EPR spectrum
such as Easyspin, Spinach, Spinevolution or the software provided
with the EPR spectrometer.
HTH.
Best,
Davide
On 06/25/2015 11:11 AM, Jinfan wrote:
> Dear Madam/Sir,
>
> I am trying to calculate the EPR line with intensity as the y-axis and
> magetic field as the x-axis, just like that in experiment. But I don't know
> how
> to do that with Quantum Espresso. The lecture by Dr. Davide Ceresoli seems to
> tell how to calculate the EPR parameters only and I'm still not very clear
> about
> how to do the calculations. Can someone help me on this? It would be best to
> attach some simple examples. Thank you very much.
>
>
> Best,
>
> Jinfan
>
> /
> />/ School of Energy and Environment
> />/ City University of Hong Kong//
> /
>
> >/E-Mail:[email protected]/
>
>>/Kong Kong SAR /
>
>
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