SOC ang geometry optimization

[rolando_saniz1]

Dear all,

I have a pretty simple question: can LSORBIT =.TRUE. be used together with, e.g., IBRION=2 and ISIF=2 (or 3)? (and whether one is using PBE or hybrids)

I tried to find a discussion on this question in the forum and in the literature, but was unable to find a direct answer or an clear hint. For instance, in the literature I found that people optimized the lattice parameter including SOC via a Birch-Murnaghan fit for rocksalt structures, so ion relaxations were not needed.

I look forward to your comments.

[martin.schlipf]

We can calculate forces when SOC is included, which is the only ingredient needed to perform structure optimizations. If you are unsure about a particular feature, you can always try it for a very simple case and check whether the forces are 0 when the energy is minimal.