resfreqs - Using different orientations

[Charles]

I want to calculate the resonance frequencies in the x, the y and the z direction. I use e.g. the following code:

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Sys.S = 1;
Sys.D = -30000;
Sys.g = 2;

Params.CrystalOrientation = [0 pi/2; pi/2 pi/2; 0 0];
Params.Field = 1000;

resfreqs_matrix(Sys,Params)

I expect that there are three columns as an output, of which two should have the same value because the system does not differ in the x and the y direction. But I only get this output:

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ans =

   1.0e+04 *

    1.9948    1.9948
    7.1897    7.1897
    5.1948    5.1948

It looks like the z direction is missing. What am I doing wrong?

[Stefan Stoll]

In Params.CrystalOrientation, EasySpin expects all three Euler angles for each orientation. So each row should have 3 values: phi, theta and chi. Since chi only affects the intensities, but not the resonance positions, you can use chi=0.

What is happening in your case is that EasySpin sees 3 rows (instead of 3 columns) and transposes the matrix to get the 3 columns for the 3 angles. As a consequence, you get something different from what you expected.

If you use

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Params.CrystalOrientation = [0 pi/2 0; pi/2 pi/2 0; 0 0 0];

then you should get what you expect.