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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">Dear Ireneusz,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">Thank you again for your help.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">Aolei Wang<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:等线">发件人<span lang="EN-US">:</span></span></b><span lang="EN-US" style="font-size:11.0pt;font-family:等线"> Ireneusz Buganski <Ireneusz.Buganski@fis.agh.edu.pl>
<br>
</span><b><span style="font-size:11.0pt;font-family:等线">发送时间<span lang="EN-US">:</span></span></b><span lang="EN-US" style="font-size:11.0pt;font-family:等线"> 2025</span><span style="font-size:11.0pt;font-family:等线">年<span lang="EN-US">12</span>月<span lang="EN-US">3</span>日<span lang="EN-US">
4:08<br>
</span><b>收件人<span lang="EN-US">:</span></b><span lang="EN-US"> Wang, Aolei <aolei.wang@csun.edu>; users@lists.quantum-espresso.org<br>
</span><b>主题<span lang="EN-US">:</span></b><span lang="EN-US"> Re: [EXT] [QE-users] SCF calculation with SOC fails to converge<o:p></o:p></span></span></p>
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<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Dear Aolei,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Best,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Ireneusz Buganski<o:p></o:p></span></p>
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<div id="GroupWiseSection_1764763511000_Ireneusz.Buganski@fis.agh.edu.pl_C5B2191004780000AFE254D19D1933ED_">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"> <br>
<br>
<span class="groupwisereplyheader">>>> "Wang, Aolei via users" <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> 03.12.25 12:55 >>></span><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Dear all, I am currently performing an SCF calculation with SOC for a 2D In</span><span lang="EN-US" style="font-size:10.0pt;font-family:"Cambria Math",serif">₂</span><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se</span><span lang="EN-US" style="font-size:10.0pt;font-family:"Cambria Math",serif">₃</span><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">
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" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">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" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">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" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Below is the input file for the SOC run:
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">prefix = 'in2se3'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">restart_mode = 'from_scratch'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">outdir = './soc'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">pseudo_dir = './pseudo'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">verbosity = 'high'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">etot_conv_thr = 1e-7<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">forc_conv_thr = 1e-4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">tefield = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">dipfield = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">nat = 10<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">ntyp = 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">nbnd = 160<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">ecutwfc = 70<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">ecutrho = 400<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">occupations = 'smearing'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">smearing = 'mv'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">degauss = 0.02<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">noncolin = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">lspinorb = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">vdw_corr = 'dft-d3'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">edir = 3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">emaxpos = 0.95<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">eopreg = 0.05<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">eamp = 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">electron_maxstep = 100<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">conv_thr = 1e-5<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">diagonalization = 'david'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">mixing_mode = 'local-TF'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">mixing_beta = 0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">mixing_ndim = 12<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">startingpot = 'file'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">startingwfc = 'atomic+random'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">In 114.818 In_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se 78.971 Se_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">K_POINTS { automatic }<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"> 12 12 1 0.000000 0.000000 0.000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">CELL_PARAMETERS (angstrom)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"> 4.085499 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"> 2.0427495 3.5381459211359205 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"> 0.0000000000 0.0000000000 40.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">In 0.3333263268 0.3333296582 0.3219938051<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">In 0.6666658723 0.6666698966 0.4272754855<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">In 0.3333356888 0.3333320384 0.5674363654<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">In 0.0000045743 0.0000004570 0.6728520187<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se -0.0000069198 -0.0000034614 0.2909006171<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se 0.3333302669 0.3333357327 0.3854509284<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se -0.0000006411 0.0000028903 0.4604813408<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se 0.6666690540 0.6666654851 0.5365419061<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se 0.3333380834 0.3333335986 0.6309004416<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Se 0.6666710277 0.6666670377 0.7061670915<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Thank you in advance for your time and assistance.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif"> <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Aolei Wang<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Research Scholar<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">Department of Physics & Astronomy<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Helvetica",sans-serif">California State University, Northridge<o:p></o:p></span></p>
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