Simulating F-element

[psubintoro]

Hello EasySpin Community,

I just started working with EasySpin and I am working with F-element mainly Holmium. I am trying to get the hang of the simulation by trying to simulate published data before trying to simulate my data. I am currently trying to simulate the powder spectrum published by Ghosh et.al from 2012 (https://pubs.rsc.org/en/content/article ... c2dt31674a) but I am unable to simulate their spectrum following the published parameters. Here is the script that I am using to simulate the spectrum.

sys.S = 8;
sys.g = [1.25 0.69];
sys.lwpp = 12;
sys.Nucs = '165Ho';
sys.A = 830;%MHz
sys.B2 = 18030;%MHz
sys.B4 = [94.3 0 0 0 209 0 0 0 0];%MHz
sys.B6 = [0 0 0 0 0 0 -1.53 0 0 0 0 0 0];%MHz

exp.nPoints = 2500;
exp.Temperature = 4.5; %K
exp.mwMode='parallel';
exp.mwFreq = 9.73; %GHz
exp.Range = [0 2500];
exp.Harmonic = 1;
[B1,spc1] = pepper(sys,exp);
plot(B1,spc1);

I am wondering if I am missinputting or missing parameters in the script. Thank you for all your help!

[Stefan Stoll]

Comparing your input to the parameters in Table 1, it looks like you need to swap the two numbers in sys.g. For axial tensors, EasySpin assumes the perpendicular value comes first, and the parallel value second. Also, you are giving an isotropic A in sys.A - the table has the perpendicular value "undetermined", unclear what the authors used for simulation.