Dear Giovanni, Thank you for your invaluable suggestions and for taking the time to look into my case. I increased electron_maxstep to 200 and also tried changing the diagonalization to 'cg'. Unfortunately, the calculation still failed to converge and returned the Error in routine electrons (1): charge is wrong. The breakthrough came from testing a suggestion regarding parallelization parameters. My original command was: mpirun -np 400 pw.x -nk 10 -nb 1 -nd 36. After removing the -nt flag (disabling parallelization over the 3D wavefunction FFT), the calculation converged successfully in just 11 steps to a threshold of 1e-8. While the issue is resolved, I am still curious about the root cause. If anyone has more insight or documentation on why this happens, I would be very grateful to learn.
Thank you all once again for your generous guidance. This was a great learning experience. Best regards, Aolei Wang 发件人: Giovanni Cantele <[email protected]> 发送时间: 2025年12月3日 6:01 收件人: Wang, Aolei <[email protected]>; Quantum ESPRESSO users Forum <[email protected]> 主题: Re: [QE-users] SCF calculation with SOC fails to converge Hi, after checking your output, it seems that at the point where your run stopped there is no clear indication of a specific error. This is indeed a difficult case. SOC calculations often require more effort to converge. (try: grep estimated soc.out, the error is decreasing). I would first try increasing electrons_maxstep to 200. With some luck, the run might converge within the next 30–40 steps. If it still fails to converge, please let me know. Before restarting the calculation, I would also suggest the following changes to the input: * as noted in soc.out, your pseudopotentials are norm-conserving, so you should use the default ecutrho = 4 * ecutwfc = 280 Ry. Using 400 Ry only makes the run heavier without improving accuracy. * I would avoid specifying nbnd in an SCF run. With occupations='smearing', pw.x already increases the number of occupied bands by ~20%. In your case, you have 88 electrons, which (with SOC included) corresponds to 88 occupied bands. Setting nbnd = 160, which is nearly double, again makes the calculation unnecessarily heavier without any benefit. Giovanni -- Prof. Giovanni Cantele Dipartimento di Fisica "Ettore Pancini" Universita' degli Studi di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected]<mailto:[email protected]> Phone: +39 081 676910 Web page: https://sites.google.com/view/giovanni-cantele/home<https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_view_giovanni-2Dcantele_home&d=DwMFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=T1jf1uAuZV916Vt2zkZJV5hKZLqNoE5l5-x47KZ_syUIER94xY4JDxP8twPcj1R2&s=GB3llBaQEreG-DeP0zOXe9tPsDZAlVaC1mVaqPfI8ao&e=> Il giorno mer 3 dic 2025 alle ore 12:53 Wang, Aolei via users <[email protected]<mailto:[email protected]>> ha scritto: 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 _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwMFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=T1jf1uAuZV916Vt2zkZJV5hKZLqNoE5l5-x47KZ_syUIER94xY4JDxP8twPcj1R2&s=YgB6Arzcrv31p_rFHbjFRnw0EGgTae6PaEZCLd-Vr3c&e=>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users<https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwMFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=T1jf1uAuZV916Vt2zkZJV5hKZLqNoE5l5-x47KZ_syUIER94xY4JDxP8twPcj1R2&s=Ywj-OewvgoStPJKwhyf5YFNSx6udCRw2V9yf3b-j8To&e=>
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