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

Davide Ceresoli davide.ceresoli at istm.cnr.it
Fri Jun 26 14:15:14 CEST 2015

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.



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 /

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