simulation abort error when using "PostConvNucs" with chili
Posted: Tue Oct 09, 2018 2:54 am
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:
I always get the following error message:
If I remove the option PostConvNucs, the simulation with chili fails with the following error message:
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?
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)It seems as if the post-convolution is causing problems.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)
If I remove the option PostConvNucs, the simulation with chili fails with the following error message:
because chili obviously does not allow n>1.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)
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?