I'm trying to simulate a system containing three collinear exchange coupled S = 7/2 ions, each containing weak ZFS (d only) and a little bit of dipolar. The problem is that pepper runs fine if I only simulate a single crystal orientation (specified by Exp.CrystalOrientation), however when doing a full powder with default value of 'nKnots', I get a bunch of NaN values. Any suggestions for troubleshooting this would be much appreciated!
The code for the spin system is found below.
Code: Select all
S = 7/2;
Sys.S = [S S S];
gx = 2; gy = 2; gz = 2;
g = [gx, gy, gz];
Sys.g = [g; g; g];
Sys.lwpp = 70;
e = 0;
d = convertWave(-.1891)*10^3;
D1 = [d, e];
D3 = D1;
d = convertWave(-.1263)*10^3;
D2 = [d, e]
Sys.D = [D1; D2; D3];
r = 6.761*10^-10;
D13 = 167.9988 * [1 1 -2];
D12 = 1.3446e+03 * [1 1 -2];
D23 = D12;
Sys.eeD = [D12; D13; D23];
J12 = convertWave(.775)*10^3;
J13 = convertWave(.025)*10^3;
J23 = convertWave(.775)*10^3;
Sys.J = [-J12 -J13 -J23];