Hi,
I am new to easyspin! I have been trying to fit epr data, however simulation of the parameters is taking way too long than expected and I have been getting following error after a while
'** Spectrum exceeds sweep range. Artifacts at upper limit possible.
** Spectrum exceeds sweep range. Artifacts at upper limit possible.'
Please suggests!
Thank you!
You don't include the experimental spectrum, so we cannot run the script, but some comments can be made:
-The problem's Hilbert dimension is (2 * 1 + 1)*(2 * 3/2 + 1)2 = 48. It's not excessive, but it isn't negligible either.
-As for the message, during the fit some resonances appear outside your experimental range. This might not be a serious problem, but if you want to get rid of it maybe try a spectrum over a broader region.
Hello,
Sorry, I forgot to attach the epr file, please find the attachment.
Thanks for the suggestion. But, I did try to run the simulation over wider experimental range. But I still have the same problem.
Thank you again.
Yes, overall it was slow, but not shockingly so. Remember, it is a powder spectrum, so you need to integrate over a large number of orientations. Maybe you can decrease the number of nodes on your spherical grid for the initial fits.
Also, I got no alert, though I did not let it turn for too many iterations. It may be that during the fitting process some iterations give parameters that lead to off-range resonances. I didn't see anything worrisome, though.
Ok, thank you very much for your suggestions. I have taken into account all the points now, it is running fine.