<div dir="ltr"><div>Hi,<br>after checking your output, it seems that at the point where your run stopped there is no clear indication of a specific error.</div><div>This is indeed a difficult case. SOC calculations often require more effort to converge. (try: grep estimated soc.out, the error is decreasing).<br><br>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.<br><br>Before restarting the calculation, I would also suggest the following changes to the input:<br><br>* as noted in soc.out, your pseudopotentials are norm-conserving, so you should use the default<br>ecutrho = 4 * ecutwfc = 280 Ry.<br>Using 400 Ry only makes the run heavier without improving accuracy.<br><br>* I would avoid specifying nbnd in an SCF run. With occupations='smearing', pw.x already increases the number of occupied bands by ~20%.<br>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.</div><div><br></div><div>Giovanni</div><div><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Prof. Giovanni Cantele<br>Dipartimento di Fisica "Ettore Pancini"<br>Universita' degli Studi di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@unina.it" target="_blank">giovanni.cantele@unina.it</a><br>Phone: +39 081 676910<br><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Il giorno mer 3 dic 2025 alle ore 12:53 Wang, Aolei via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg-5159908667891560408">
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<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.<u></u><u></u></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.<u></u><u></u></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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Below is the input file for the SOC run: <u></u>
<u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&CONTROL<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">calculation = 'scf'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">prefix = 'in2se3'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">restart_mode = 'from_scratch'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">outdir = './soc'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pseudo_dir = './pseudo'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">verbosity = 'high'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">etot_conv_thr = 1e-7<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">forc_conv_thr = 1e-4<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">tefield = .true.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">dipfield = .true.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&SYSTEM<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ibrav = 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">nat = 10<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ntyp = 2<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">nbnd = 160<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ecutwfc = 70<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ecutrho = 400<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">occupations = 'smearing'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">smearing = 'mv'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">degauss = 0.02<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">noncolin = .true.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">lspinorb = .true.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">vdw_corr = 'dft-d3'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">edir = 3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">emaxpos = 0.95<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">eopreg = 0.05<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">eamp = 0.0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&ELECTRONS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">electron_maxstep = 100<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">conv_thr = 1e-5<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">diagonalization = 'david'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">mixing_mode = 'local-TF'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">mixing_beta = 0.1<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">mixing_ndim = 12<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">startingpot = 'file'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">startingwfc = 'atomic+random'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">In 114.818 In_PBE_FR.SG15v1.2.UPF<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 78.971 Se_PBE_FR.SG15v1.2.UPF<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">K_POINTS { automatic }<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> 12 12 1 0.000000 0.000000 0.000000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">CELL_PARAMETERS (angstrom)<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> 4.085499 0.0000000000 0.0000000000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> 2.0427495 3.5381459211359205 0.0000000000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0000000000 0.0000000000 40.0000000000<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS (crystal)<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.3333263268 0.3333296582 0.3219938051<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.6666658723 0.6666698966 0.4272754855<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.3333356888 0.3333320384 0.5674363654<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.0000045743 0.0000004570 0.6728520187<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se -0.0000069198 -0.0000034614 0.2909006171<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.3333302669 0.3333357327 0.3854509284<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se -0.0000006411 0.0000028903 0.4604813408<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.6666690540 0.6666654851 0.5365419061<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.3333380834 0.3333335986 0.6309004416<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.6666710277 0.6666670377 0.7061670915<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you in advance for your time and assistance.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Aolei Wang<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Research Scholar<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Department of Physics & Astronomy<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">California State University, Northridge<u></u><u></u></span></p>
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