EasySpin forum

I don't understand whether your rescaling problem was on the x or y axis. I have had a similar issue when fitting magnetic susceptibility data and I had a distortion along the x axis (see http://easyspin.org/forum/viewtopic.php?f=3&t=261&start=10#p797). However, since my file had (x,y) exper...

One workaround I have found is to write a very simple custom function which esfit will invoke. All it does is to plot one of the two systems. The selection is done depending their distinguishing characteristics: function [x,y] = decompose(Sys,Exp,Opt) if Sys.g(1,2)>=2.32 [x,y] = pepper(Sys,Exp,Opt);...

Thanks Joscha, I'm still trying to wrap my mind around the 4D matrices that sop produces, but until then I did a little hack. It isn't as elegant as your code, but I think it gives correct results: [S1x,S1y,S1z,S2x,S2y,S2z,S3x,S3y,S3z] = sop(Sys,'x1','y1','z1','x2','y2','z2','x3','y3','z3') S1zvalue...

As a side note, to get the actual S values, I used: SStot = Vt(:,1).'*s2t*Vt(:,1); % S(S+1) allroots = roots([1 1 -SStot]); % Two roots Stot = allroots(allroots>0); % S which keeps only the positive root, since the 2nd degree polynomial x^2 + x - a = 0 (a > 0) always has one positive and one negativ...

Dear Joscha, Thanks for this very didactic reply! I suspected that I would need to do a bit of work myself, so the news are not really all that bad! So, just to see if I understood everything correctly... - s2t = zeros((2*Sys.S(1)+1)*(2*Sys.S(2)+1)); creates an empty square matrix at the dimensions ...

I was wondering if there is a way to extract the spin expectation values of a multielectron system starting from a description of its Sys.S and Sys.ee. I suppose that since ES carries out a full matrix calculation the information must be somewhere in there. Do I understand this correctly? Thanks in ...

Yes, my solution was finally to print an ascii file with my fitting results ('fit') from the main script and at the same time export the two (or more) components through the custom function ('comp1', 'comp2', etc) using Matt's if/elseif approach. Then I find the ratio fit/(comp1 + comp2 + ...) and t...

From what I have understood, ES can separate the various resonances of a single spectrum, or the individual orientations of a single-crystal calculation. (http://easyspin.org/documentation/pepper.html). However, I need something a little simpler: When I fit multicomponent systems, ES exports only th...

Yes, that's it!

I got it to work as you suggested and it seems correct.

Thanks a lot!

OK, I think I get it a little better about esfit. What I haven't understood is where to define the individual structures, (Sys1.S, Sys1.g, Sys1.weight,..., and Sys2.S,...). Should I do that in my main function and then pass them on to the custom one, or should I define them in the custom function al...