EasySpin forum

Sometimes, we need to define multiple instances of the same variable which should have the same value (i.e. be treated as a single variable from an error-minimization perspective). E.g. three hyperfine couplings to the same spin: ACuxy = 15; ACuz = 150; Sys.S=1/2; Sys.g=[gxy gz]; Sys.Nucs='Cu,Cu,Cu'...

Thanks, that seems to be what i am looking for! However, I have trouble making it work with rotatecrystal. After I define the initial orientations of the the initial orientation and the rotation axis, when I instruct it to use the rotatecrystal function, it has a problem with the number of Euler ang...

Hello, This is a sequel to my previous topic about single-crystal rotations. My follow-up question is whether we can simulate twinned crystals. From what I understand, for multi-component systems, the fitted variables for each component must be entered into the Sys structures. However, the molecular...

Thanks a lot!

Yes, I get it better now.

I guess this is a two-stage question 1. The first relates to the crystal symmetry and the number of different paramagnetic centres per unit cell. E.g., in my case, in a triclinic P-1 crystal, there are two symmetry related molecules (x,y,z and -x-y-z). However, how do I instruct Easyspin that the in...