Hello, I'm trying to use the PSlib pseudopotentials for an scf calculation on an antiferromagnetic material, including spin-orbit, as the materials cloud database and quantum espresso website seem to imply these are the best. Unfortunately, the absolute magnetization has immediately diverged in every computation I've tried, and I'm not sure how to stop it.
Using the pseudodojo pseudopotentials it converges to around 6 bohr/unit cell. With the PSlib pseudopotentials even by the first or second iteration it is at like 1000 bohr/unit cell, and never recovers from there. I've tried setting startingwfc to 'atomic', and this makes the first iteration have a reasonable absolute magnetization, but then in the second iteration it already increases to like 100 bohr/unit cell and diverges from there. Increasing the mixing beta to 0.9, it still diverges very quickly. The total energy also lowers by hundreds of Ry as the magnetization diverges. This happens with both the fully reletavistic PBE and PBEsol pseudopotentials. I've also tried modifying input_dft a bit, but the functionals that I've tried either aren't compatible with noncolinear spin, or haven't changed the divergence. Does anyone have tips for why this might be diverging so badly, and how to get it to converge to a reasonable ground state? I realize I can use the pseudodojo potentials, but I'm thinking my bands might not be correct so I want to compare how they look for different pseudopotentials. Best, Miles Johnson PhD Candidate in Applied Physics California Institute of Technology
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