<html><head><meta http-equiv='Content-Type' content='text/html; charset=UTF-8'></head><body style=line-height: 1.5;font-family: "微软雅黑"><div style="font-family: 微软雅黑;"><div>Dear Aolei:</div><div>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.</div><div><br></div><div>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. </div><div><br></div><div>You can also check the manual in Quantum Espresso website. In the Input File Description, it tells:</div><div><br></div><div><span style="color: rgb(111, 141, 41);">'restart'</span></div><div><span style="color: rgb(111, 141, 41);">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'.</span></div><div><br></div><div>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.</div><div><br></div><div><br></div><div>Best wishes,</div><div spellcheck="false" id="ntes-pcmac-signature" style="font-family:微软雅黑" data-ntes-signature="true"><div style="font-size:14px;padding:0;margin:0"><div style="padding-bottom:6px;margin-bottom:10px;display:inline-block"><a style="display:block; max-width: 400px; _width: 400px; background:#fff;padding:15px 0 10px 0;text-decoration: none; outline:none;-webkit-tap-highlight-color:transparent;-webkit-text-size-adjust:none !important;text-size-adjust:none !important;" width="400">
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</div></div></div></div><div class="J-reply ntes-mailmaster-quote" style="padding-top: 1px; padding-bottom: 1px; font-family: 微软雅黑;"><div style="margin:2em 0 1em;font-size:14px;line-height:1.25;color:#78787a">---- Replied Message ----</div><div style="margin-bottom:1em;font-size:12px;line-height:1.25;color:#232324;padding:0.5em 0.25em;border-radius:0.67em;background-color:#f0f0f0"><table width="100%" cellpadding="0" cellspacing="9" border="0" id="ntes_editor_table_10010" class="ntes_editor_table ntes_editor_ext_table "><tbody><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">From</td><td class="" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all"><a class="mail-from" style="color:#3061f2;text-decoration:none" href="mailto:users@lists.quantum-espresso.org">Wang, Aolei via users<users@lists.quantum-espresso.org></a></td></tr><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">Date</td><td class="mail-date" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all">12/3/2025 19:55</td></tr><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">To</td><td class="" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all"><a class="mail-to" style="color:#3061f2;text-decoration:none" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org<users@lists.quantum-espresso.org></a></td></tr><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">Subject</td><td class="" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all">[QE-users] SCF calculation with SOC fails to converge</td></tr></tbody></table></div><div class="WordSection1"><p class="MsoNormal"><span lang="EN-US">Dear all, I am currently performing an SCF calculation with SOC for a 2D In</span><span lang="EN-US" style="font-family:"Cambria Math",serif">₂</span><span lang="EN-US">Se</span><span lang="EN-US" style="font-family:"Cambria Math",serif">₃</span><span lang="EN-US">
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.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">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.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Could you please help me identify what might be causing this convergence issue? Any suggestions would be greatly appreciated.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Below is the input file for the SOC run: <o:p>
</o:p></span></p><p class="MsoNormal"><span lang="EN-US">&CONTROL<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">calculation = 'scf'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">prefix = 'in2se3'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">restart_mode = 'from_scratch'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">outdir = './soc'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">pseudo_dir = './pseudo'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">verbosity = 'high'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">etot_conv_thr = 1e-7<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">forc_conv_thr = 1e-4<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">tefield = .true.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">dipfield = .true.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">&SYSTEM<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">ibrav = 0<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">nat = 10<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">ntyp = 2<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">nbnd = 160<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">ecutwfc = 70<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">ecutrho = 400<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">occupations = 'smearing'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">smearing = 'mv'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">degauss = 0.02<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">noncolin = .true.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">lspinorb = .true.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">vdw_corr = 'dft-d3'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">edir = 3<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">emaxpos = 0.95<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">eopreg = 0.05<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">eamp = 0.0<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">&ELECTRONS<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">electron_maxstep = 100<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">conv_thr = 1e-5<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">diagonalization = 'david'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">mixing_mode = 'local-TF'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">mixing_beta = 0.1<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">mixing_ndim = 12<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">startingpot = 'file'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">startingwfc = 'atomic+random'<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">In 114.818 In_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se 78.971 Se_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">K_POINTS { automatic }<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US"> 12 12 1 0.000000 0.000000 0.000000<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">CELL_PARAMETERS (angstrom)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US"> 4.085499 0.0000000000 0.0000000000<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US"> 2.0427495 3.5381459211359205 0.0000000000<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US"> 0.0000000000 0.0000000000 40.0000000000<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">In 0.3333263268 0.3333296582 0.3219938051<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">In 0.6666658723 0.6666698966 0.4272754855<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">In 0.3333356888 0.3333320384 0.5674363654<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">In 0.0000045743 0.0000004570 0.6728520187<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se -0.0000069198 -0.0000034614 0.2909006171<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se 0.3333302669 0.3333357327 0.3854509284<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se -0.0000006411 0.0000028903 0.4604813408<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se 0.6666690540 0.6666654851 0.5365419061<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se 0.3333380834 0.3333335986 0.6309004416<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Se 0.6666710277 0.6666670377 0.7061670915<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Thank you in advance for your time and assistance.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p><p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Aolei Wang<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Research Scholar<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">Department of Physics & Astronomy<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US">California State University, Northridge<o:p></o:p></span></p></div></div><!--😀--></body></html>