Dear WIEN2k users and authors,
As it stands, the Hellmann-Feynman forces cannot be computed when spin-orbit
coupling (SOC) is present. I want to compute the phonon dispersion relations
for an fcc cell using PHONON but I want to use SOC forces so I intend to
compute the forces on the atoms
I think the first criteria is that dx should not be so small that the
resulting dE become comparable or smaller than energy accuracy of your
system. Or other way around, the energy accuracy of your calculation should
be considerably larger than dE, it means that if you reduce dx, then
accuracy
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