[Pw_forum] How to simualtion the EPR line with Quantum Espresso

[Davide Ceresoli]

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:cjinf_0614 at sina.com/
>
>>/Kong Kong SAR /
>
>