Dear Amrendra, Thank you for your suggestion. I noticed that in the input description, etot_conv_thr is defined as the convergence threshold on total energy (in a.u.) for ionic minimization, while conv_thr is the threshold for self-consistency. That’s why I kept etot_conv_thr at 1e-7 and only relaxed conv_thr to 1e-5. I’m not completely sure whether adjusting etot_conv_thr will help in this case, but I will definitely try it based on your advice. Thank you again for the helpful input.
Best regards, Aolei Wang 发件人: [email protected] <[email protected]> 发送时间: 2025年12月3日 4:52 收件人: Quantum ESPRESSO users Forum <[email protected]> 抄送: Wang, Aolei <[email protected]> 主题: Re: [QE-users] SCF calculation with SOC fails to converge Dear Aolei, I could see etot_conv_thr = 1e-7 , this is too strict criteria for total energy convergence, you can check with lower values etot_conv_thr = 1e-4 or etot_conv_thr = 1e-5. I could see in output file that The initial density is read from file : ./soc/in2se3.save/charge-density<https://urldefense.proofpoint.com/v2/url?u=http-3A__in2se3.save_charge-2Ddensity&d=DwQFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=pXErcofaRuUu1dY8Kq_jvz3oCsBLGCts-N-jCDWsZOFiSYYNpIKo0gkwN0zt5jAD&s=I1vSz8GDkM1QG0Yb2jaZa1KjSKZslj77z_Ca2cSJmWg&e=> so charge density is read from the file only and that is okay. with regards amrendra On 2025-12-03 17:48, 猛猛 wrote: Dear Aolei: In my perspective, if you want to continue to do the scf calculations by reading the previous data, you need to change the "restart_mode" . The "restart_mode" you set is 'from_scratch' which means performing a new calculation without reading the previous data. Instead, 'restart' is the option that you want to continue the scf calculation. So, in my opinion, when finishing the non-SOC scf calculation, you need to change 'from_scratch' to 'restart'. Then the QE will continue to do the scf calculation by reading the non-SOC scf's result. You can also check the manual in Quantum Espresso website. In the Input File Description, it tells: 'restart' From previous interrupted run. Use this switch only if you want to continue, using the same number of processors and parallelization, an interrupted calculation. Do not use to start a new one, or to perform a non-scf calculations. Works only if the calculation was cleanly stopped using variable max_seconds, or by user request with an "exit file" (i.e.: create a file "prefix".EXIT, in directory "outdir"; see variables prefix, outdir). The default for startingwfc and startingpot is set to 'file'. Since I'm also the beginner of QE, I cannot guarantee that whether my suggestion is correct or helpful. Please take them as a reference. Best wishes, MM ---- Replied Message ---- From Wang, Aolei via users<[email protected]><mailto:[email protected]> Date 12/3/2025 19:55 To [email protected]<[email protected]><mailto:[email protected]> Subject [QE-users] SCF calculation with SOC fails to converge 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=pXErcofaRuUu1dY8Kq_jvz3oCsBLGCts-N-jCDWsZOFiSYYNpIKo0gkwN0zt5jAD&s=qX6YaY3XqFzv1W9NM-N_tjKC-WQr4PNkFdRB4hnNiDQ&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=pXErcofaRuUu1dY8Kq_jvz3oCsBLGCts-N-jCDWsZOFiSYYNpIKo0gkwN0zt5jAD&s=C83ei9x2fazXY7inYpMFjyGJCi1UI5b5P29n89x4Ntc&e=>
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