[QE-users] [Difficulty non-collinear magnetic order convergence]

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Dear all,

 I am calculating the non-collinear antiferromagnetic order of the FeTe monolayer. I used a fully relativistic norm-conserving GGA PBE pseudopotential. However, I am facing significant difficulties due to the material is not converging.

 When calculating non-collinear magnetic order, I understand that the degree of freedom for spin increases, which can lead to many local minima, making convergence difficult. Therefore, I input experimentially known spin directions and then tried various options such as smearing options(mp, fd), decreasing mixing beta, increasing mixing ndim, diagonalization methods(cg, ppcd, david), and startingwfc(random, atomic) etc, but the calculation still did not converge.

 Could you recommend any other methods for convergence?

I am using Quantum espresso 6.7 Max.

p.s. I have asked before how to increase the spin-orbit strength. I was trying to find the spin direction by strenthening spin-orbit, and then proceed with the non-collinear calculation. However, no one has answered yet.
https://lists.quantum-espresso.org/pipermail/users/2024-October/051941.html

Thank you for your assistance.

Sincerely,
Gimyung Park
Yonsei University
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