Problem simulation function chili with new EasySpin 5.2.4
Posted: Fri Oct 06, 2017 4:11 am
Since I use the new Easyspin version 5.2.4, the error code: "Error using magint g tensor must be symmetric for this method." is always obtained when the following simulation code is executed:
In the slightly older EasySpin version 5.1.12, this error did not occur with the same code and the simulation curves matched perfectly with the parameters to the measured EPR spectra. In the meantime, I have already tried to find out that the error is probably related to the field "DiffFrame". If I remove this entry, the simulation runs with chilli again, but then my simulation parameters determined with the old EasySpin version 5.1.12 did no longer fit with the measured spectra.
So my question: Where does this error in the new EasySpin version come from (change of the interpretation of the frame coordinates???) or how do I have to adjust my simulation parameters for the new EasySpin version so that the simulations fit again as in the old version 5.1.12?
Code: Select all
Exp = struct('mwFreq',9.429649,...
'CenterSweep',[336.05 9.9794],...
'nPoints',4096,...
'Harmonic',1,...
'ModAmp',0.02,...
'mwPhase',4.5*pi/180);
Sys = struct('S',1/2,...
'g',[2.010695 2.0064 2.0024],...
'Nucs','14N',...
'A',[22.37 16.765 105.67317],...
'lwpp',[0.12319 0.00381],...
'tcorr',[28e-12 30e-12 30e-12],...
'DiffFrame',[0 50 0]*pi/180);
chili(Sys,Exp);
So my question: Where does this error in the new EasySpin version come from (change of the interpretation of the frame coordinates???) or how do I have to adjust my simulation parameters for the new EasySpin version so that the simulations fit again as in the old version 5.1.12?