<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><div><span>Generally, I know that SOC + magnetic DFT calculations can be challenging to achieve convergence.</span></div><div><span>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.)</span></div><div>Plus, you have to set a good initial guess(atomic position, direction of spin, etc.)</div><div><span><br></span></div><div><span>GiMyung Park</span></div><div><span>Yonsei University</span></div><p style="font-size:10pt;font-family:sans-serif;padding:0 0 0 10pt"><span>-----Original Message-----</span><br><b>From:</b> "Barsha Pal"<barsha.pal@aus.ac.in> <br><b>To:</b> <users@lists.quantum-espresso.org>; <br><b>Cc:</b> <br><b>Sent:</b> 2025-11-22 (토) 16:42:04 (GMT+09:00)<br><b>Subject:</b> [QE-users] SOC SCF not converging<br><br></p><div dir="ltr">Hello,<div>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 ?</div><div><br></div><div><br><div> degauss = 0.01<br> ecutwfc = 170<br> ecutrho = 680 <br> ibrav = 6<br> nat = 8<br> ntyp = 3<br> occupations = "smearing"<br> smearing = "mv"<br> noncolin = .true.<br> lspinorb = .true.<br> starting_magnetization(1) = 0.5<br> starting_magnetization(2) = -0.5<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-08<br> electron_maxstep = 600<br>/<br><br>ATOMIC_SPECIES<br>Ga1 69.723000d0 Ga_ONCV_PBE_FR-1.0.upf<br>Ga2 69.723000d0 Ga_ONCV_PBE_FR-1.0.upf<br>P 30.973800d0 P_ONCV_PBE_FR-1.1.upf<br></div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Ashley Cooper</div><div>Phd</div><div>Assam University Silchar</div></div>
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