[QE-users] Non-collinear magnetism+spin-orbit coupling scf convergence

[Taskeen Fatma]

Hi
I came across your discussion regarding the SCF convergence issue with SOC and magnetic ordering. I wanted to ask whether you were able to resolve the problem.
I am facing a similar issue while working on CrSb. My SCF calculation converges when I include only SOC or only antiferromagnetic magnetization, but when I include both SOC and antiferromagnetic ordering together, the calculation does not converge. It keeps on oscillating between a certain number. I tried by changing various parameters like degauss, mixing beta, diagonalization but it still keeps oscillating
If you found any solution or specific parameters/settings that helped in achieving convergence, I would be grateful if you could share them.
Thanks
Taskeen Fatma
Research scholar
IIT Patna

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