Generally, I know that SOC + magnetic DFT calculations can be challenging to achieve convergence. So, I suggest you should decrease your conv_thr criteria. (Of course, you have to check that enough to see the physical properties you want.) Plus, you have to set a good initial guess(atomic position, direction of spin, etc.)
GiMyung Park Yonsei University -----Original Message----- From: "Barsha Pal"<[email protected]> To: <[email protected]>; Cc: Sent: 2025-11-22 (토) 16:42:04 (GMT+09:00) Subject: [QE-users] SOC SCF not converging Hello, I am running with this system card, a scf run, but the scf is not converging till 140 steps, what can I do to finish the job ? Also for soc calculations to converge is there any important parameter that I am missing ? degauss = 0.01 ecutwfc = 170 ecutrho = 680 ibrav = 6 nat = 8 ntyp = 3 occupations = "smearing" smearing = "mv" noncolin = .true. lspinorb = .true. starting_magnetization(1) = 0.5 starting_magnetization(2) = -0.5 / &ELECTRONS conv_thr = 1.00000e-08 electron_maxstep = 600 / ATOMIC_SPECIES Ga1 69.723000d0 Ga_ONCV_PBE_FR-1.0.upf Ga2 69.723000d0 Ga_ONCV_PBE_FR-1.0.upf P 30.973800d0 P_ONCV_PBE_FR-1.1.upf Ashley Cooper Phd Assam University Silchar
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