simulation abort error when using "PostConvNucs" with chili

[jojo21]

Hello everyone,

when I try to simulate the spectrum of a two-electron spin system with S=1/2 with chili using the PostConvNucs option with the following code:

Code: Select all

clearvars

Exp = struct('mwFreq',34.01078,...
             'Range',[1204.4 1219.4],...
             'nPoints',3000,...
             'Harmonic',1,...
             'ModAmp',0.05,...
             'mwPhase',5*pi/180,...
             'Temperature',293.15);

Opt.Verbosity = 1;
Opt.PostConvNucs = [2 3];

A_1H = [0.7 0.7 0.7];
Sys1 = struct('S',[1/2 1/2],...
              'g',[2.010192 2.0068975 2.0023261
                   2.00931 2.00621 2.002200],...
              'Nucs','14N,1H,1H',...
              'n',[1 12 4],...
              'A',[21.4302 16.0768 94.753, 21.9203 16.8148 108.389
                   A_1H, A_1H
                   A_1H, A_1H],...
              'lwpp',[0.0 1]*0.03,...
              'tcorr',[94e-12 115e-12 115e-12],...
              'DiffFrame',[0 50 0]*pi/180,...
              'Exchange',0.0);
Sys1.J = 50;                  

chili(Sys1,Exp,Opt)

I always get the following error message:

Error using garlic
Uninterpretable microwave frequency in Exp.mwFreq.

Error in garlic

Error in chili

Error in chili

Error in Sim (line 28)
chili(Sys1,Exp,Opt)

It seems as if the post-convolution is causing problems.
If I remove the option PostConvNucs, the simulation with chili fails with the following error message:

Error using chili
Cannot solve the Stochastic Liouville equation for systems with any Sys.n > 1.

Error in chili

Error in Sim (line 29)
chili(Sys1,Exp,Opt)

because chili obviously does not allow n>1.

Theoretically I could also simulate each 1H core individually, but this increases the computing time extremely and therefore does not represent a real alternative.
Therefore my question: Where is my mistake and/or can someone help me?

[Stefan Stoll]

This is a bug - thanks for reporting! It is fixed now in 5.2.21.