EasySpin forum

I think we can ask the developers to write a custom version of esfit supporting such feature. The best way is usage of additional fitting options like FitOpt.RMS='absolute' (by default) or FitOpt.RMS='relative' (RMS error is scaled according to experimental datapoint value). This feature also may be...

Yes, I'm familiar with the restriction that the magnetic data should not be automatically rescaled with esfit . I propose to rescale the initial experimental data and transfer the rescale factor to custom simulation function (which will be used anyway). So, the simulated dataset have to be rescaled ...

It gives true Voigtian lineshape (the convolution).

For my experience, the fitting procedure for different datasets requires concatenation of the experimental data and writing a custom simulation function anyway. I think there are no problem to rescale both experimental and simulated data via rescale function.

You may try to reduce the basis ( Opt.LLKM ) to decrease the memory consumption. Your spin system is too large for default basis. You may check it with Opt.Verbosity=1 . Also You may write custom simulation function using resfields and arbitrary line broadening. Or use pepper with separate output, p...

Here is the output with Opt.Verbosity=2 single spin system component 1: 1 isotopologues =begin=pepper=====20-May-2018 08:47:25================= log level 2 -general----------------------------------------------- system with 6 spin(s) and 324 states field sweep, mw frequency 9.65 GHz frequency 9.65 G...

When I try to simulate the spectrum with pepper function, a strange warning occurs occasionally Warning: None of the 1 requested eigenvalues converged. > In eigs>processEUPDinfo at 1338 In eigs at 357 In C:\easyspin-5.2.11\easyspin\resfields.p>resfields at 448 In C:\easyspin-5.2.11\easyspin\pepper.p...

Try to type easyspin in command window and post its output here. Take an attention on the system date and expiry date.

I found that resfields returns some resonance fields with zero intensities when working in hybrid mode regardless from Opt.Threshold parameter. The code: clear Sys.Nucs = '63Cu,14N'; Sys.S=[0.5 0.5]; Sys.g = [2.15;2.0023]; Sys.A=mt2mhz([120 0;0 15]/10); Sys.lwpp = [0 0.65]; % mT Sys.J=1000; Exp.mwFr...

I suggest You have to check the dimensions of the pepper output and Your array calcspc as well as the result or the sum(calcspc). I'm afraid that pepper returns column vector instead row. In this case calcspc(i,:) = calc'; should solve the problem.