Self part of intermediate scattering function

dynasor
1

Dear experts,

I encounter with a problem with the calculation of the “Self-intermediate scattering function or Fs(k,t)” and no matter how much I searched the dynasor documents, I couldn’t find the answer to my question.
I would be grateful if you could guide me on how to calculate Fs(k,t) at constant temperature for an alloy system containing several different types of elements.
I equilbrated the system using the lammps and then I give the trajectories as input to dynasor to calculate dynamic parameters by “runDynsf.sh” script, but I didn’t see a script to calculate the self part of intermediate scattering function.
I would be grateful if you could help me how to get this dynamic parameter?
Thank you in advance.

2

If you look at the documentation you can find the answer on how to calculate the self-part, for example at the bottom of this page

from the cmdline you can also run dynasor --help and see

dynasor --help

  General processing options:
    --calculate-self    Calculate the self-part, F_s, ...
3

Dear erikfransson,
Thank you very much for your reply.
Best regards,
Akram