EasySpin forum

Posted: **Fri Sep 29, 2017 10:31 am**

Something strange with the example "solidstate\cumnt2.m" in EasySpin 5.2.3
The spectra obtained are completely different than those were before.

If this code

Code: Select all

Exp.CrystalOrientation = [0 0 0; 0 pi/2 0];
Opt.Output = 'separate';
[B,spec] = pepper(Sys,Exp,Opt);
spec1 = spec(1,:);
spec2 = spec(2,:);

replace with

Code: Select all

Exp.CrystalOrientation = [0 0 0];
[B,spec1] = pepper(Sys,Exp);
Exp.CrystalOrientation = [0 pi/2 0];
[B,spec2] = pepper(Sys,Exp);

then the spectra are the same as in previous versions of EasySpin 5.1.9 and older (taking into account the correction viewtopic.php?f=3&t=387).

Posted: **Fri Sep 29, 2017 2:21 pm**

This is an unintended consequence of some internal changes in 5.2. Prior to 5.2, for a simulation with multiple isotopologues and multiple orientations, Opt.Output = 'separate' would return spectra separately for each orientation, now it returns it separately for each isotopologue. We will try to revert this to the old behavior. Thanks for reporting this problem!

Posted: **Sat Sep 30, 2017 11:37 pm**

This is now fixed in 5.2.4.

EasySpin forum

Several "CrystalOrientation" + "Output = 'separate'" Bug?

Several "CrystalOrientation" + "Output = 'separate'" Bug?

Re: Several "CrystalOrientation" + "Output = 'separate'" Bug

Re: Several "CrystalOrientation" + "Output = 'separate'" Bug