Dynasor FCC Al example and application to dispersion curves of other supercell models in LAMMPS

[RobertP]

Hi experts,

I’m a phd student aiming to use Dynasor for dynamic properties calculations of some of my supercell models which I am running through lammps. I first wanted to work through the FCC Al example to make sure it is working but after copying the provided code exactly I find I don’t get either of the two plots expected in the output. Has anyone had this problem and have any suggestions on what might be going on please?

When I move on to applying this code to my own models, I will change the parameters as required and use my lammps dump file as the trajectory file. I am a bit unclear on how to provide the topology of my supercell to the program or if this is even required? Would greatly appreciate the advice to help me get started with dynasor!
thanks,

Robert

[erikfransson]

Have you looked at the values o the numpy arrays the sample holds for q, w, Sqw etc? Do they look reasonable?
Could it be that you’re setting the colormap limits such that it suppresses all the intensity in these heatmap figures? Maybe to help debug you can try to plot some slices in q, e.g. Sqw[q_ind, :], and see what it looks like.