Dear Ireneusz, Thank you for your suggestion. I noticed that the total energy oscillates within a small range toward the end of the iterations, so I’m not entirely sure if increasing the steps will fully resolve the convergence issue. Nevertheless, I will give it a try.
Thank you again for your help. Best regards, Aolei Wang 发件人: Ireneusz Buganski <[email protected]> 发送时间: 2025年12月3日 4:08 收件人: Wang, Aolei <[email protected]>; [email protected] 主题: Re: [EXT] [QE-users] SCF calculation with SOC fails to converge Dear Aolei, The default value of iteration steps is 100, therefore after reaching it, the program summarizes calculations even though the convergence threshold is not reached. You must increase the value of maxsteps to let's say 200. The convergence is just very slow but you should reach it. Best, Ireneusz Buganski >>> "Wang, Aolei via users" >>> <[email protected]<mailto:[email protected]>> >>> 03.12.25 12:55 >>> Dear all, I am currently performing an SCF calculation with SOC for a 2D In₂Se₃ system, but I am encountering convergence issues. First, I successfully performed a non-SOC SCF calculation that converged properly. Then, for the SOC calculation, I used startingpot='file' to read the charge density from the previous calculation. However, the SOC SCF fails to converge. Here are some details about my setup: QE version: 7.5; The system is metallic, so I used smearing='mv' with degauss=0.02; Due to the dipole moment in the system, I included the relevant electric field parameters; Pseudopotentials: ONCV fully-relativistic version. Could you please help me identify what might be causing this convergence issue? Any suggestions would be greatly appreciated. Below is the input file for the SOC run: &CONTROL calculation = 'scf' prefix = 'in2se3' restart_mode = 'from_scratch' outdir = './soc' pseudo_dir = './pseudo' verbosity = 'high' etot_conv_thr = 1e-7 forc_conv_thr = 1e-4 tefield = .true. dipfield = .true. / &SYSTEM ibrav = 0 nat = 10 ntyp = 2 nbnd = 160 ecutwfc = 70 ecutrho = 400 occupations = 'smearing' smearing = 'mv' degauss = 0.02 noncolin = .true. lspinorb = .true. vdw_corr = 'dft-d3' edir = 3 emaxpos = 0.95 eopreg = 0.05 eamp = 0.0 / &ELECTRONS electron_maxstep = 100 conv_thr = 1e-5 diagonalization = 'david' mixing_mode = 'local-TF' mixing_beta = 0.1 mixing_ndim = 12 startingpot = 'file' startingwfc = 'atomic+random' / ATOMIC_SPECIES In 114.818 In_PBE_FR.SG15v1.2.UPF Se 78.971 Se_PBE_FR.SG15v1.2.UPF K_POINTS { automatic } 12 12 1 0.000000 0.000000 0.000000 CELL_PARAMETERS (angstrom) 4.085499 0.0000000000 0.0000000000 2.0427495 3.5381459211359205 0.0000000000 0.0000000000 0.0000000000 40.0000000000 ATOMIC_POSITIONS (crystal) In 0.3333263268 0.3333296582 0.3219938051 In 0.6666658723 0.6666698966 0.4272754855 In 0.3333356888 0.3333320384 0.5674363654 In 0.0000045743 0.0000004570 0.6728520187 Se -0.0000069198 -0.0000034614 0.2909006171 Se 0.3333302669 0.3333357327 0.3854509284 Se -0.0000006411 0.0000028903 0.4604813408 Se 0.6666690540 0.6666654851 0.5365419061 Se 0.3333380834 0.3333335986 0.6309004416 Se 0.6666710277 0.6666670377 0.7061670915 Thank you in advance for your time and assistance. Best regards, Aolei Wang Research Scholar Department of Physics & Astronomy California State University, Northridge
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