Error when adding Sys.Q to HYSCORE simulation

[EricWalter]

I'm trying to simulate some HYSCORE spectra with barium as one of the nuclei. It is natural abundance, so I just put in 'Ba' as the Nuc. Worked great with just Sys.A, I saw a doubled pattern just like in the experiment from 135Ba and 137Ba (both I=3/2). When I tried to improve by adding quadrupole, I got an error in Matlab:
Reference to non-existent field 'q'.

Error in validatespinsys

Error in saffron

If I change from 'Ba' to '135Ba' it works. I tried '(135,137)Ba' but only got one isotope. I tried adding them both, but then it thinks they are in the same molecule with coupling between them...
I believe the problem may be that the database of isotopes has a very low abundance isotope with a differnt spin, anybody have ideas?
Thanks,
Eric

[katarkon]

Probably, Sys.Abund should be additionally defined if the definition '(135,137)Ba' is used.

[Stefan Stoll]

Eric, please post a minimal script that reproduces this problem.

[Ziqiyr]

Eric, please post a minimal script that reproduces this problem.

Hi Stefan, I encounter the same problem when trying to simulate a spectrum of Dy-based compound. After introducing Sys.Q, there is the same error, but it works for single nuclear spin, 161Dy or 163Dy. I tried to specify abundances for all Dy nucleus, still not working. Here is the script.

Sys.S = [1/2];
Sys.g = [1.9 4.2 14.0];
Sys.gStrain = [0.3 1.0 0.01];
Sys.Nucs = '(156,158,160,161,162,163,164)Dy';
Sys.Abund = [0.0006 0.001 0.0234 0.1891 0.2515 0.249 0.2818];
Sys.lw = [0 3];
Sys.A = [0 0 1600];
%Sys.Q = [0 0 1500];

Exp.mwFreq = 9.47;
Exp.Temperature = 10;
Exp.Range = [0 700];
Exp.nPoints = 4096;
Exp.Harmonic = 1;

[x,y] = pepper(Sys,Exp);
plot(x,y)

Thanks a lot for your kind help in advance!
Ziqi

[Stefan Stoll]

Thanks for bringing this up again! It's a small bug that's fixed now. We will posted the release 6.0.0-dev.43 with the fix in a day or two.

[Ziqiyr]

Thanks for your reply, that’s really great! Look forward to the new release

[Stefan Stoll]

6.0.0-dev.43 is published now.