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

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trukhan
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Posts: 11
Joined: Sun Jan 15, 2017 12:18 am

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

Post by trukhan »

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).
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

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

Post by Stefan Stoll »

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!
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

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

Post by Stefan Stoll »

This is now fixed in 5.2.4.
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