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<p><span>Dear Aolei,</span></p>
<p><span>I could see<span style="color: #e03e2d;"> <strong>etot_conv_thr = 1e-7 , </strong><span style="color: #000000;">this is too strict criteria for total energy convergence, you can check with lower values <span style="color: #e03e2d;"><strong>etot_conv_thr = 1e-4 or etot_conv_thr = 1e-5. </strong><span style="color: #000000;">I could see in output file that </span></span></span></span></span></p>
<p><span><span style="color: #e03e2d;"><span style="color: #000000;"><span style="color: #e03e2d;"><span style="color: #000000;"><strong>The initial density is read from file :</strong><br /><strong> ./soc/in2se3.save/charge-density</strong><br /></span></span></span></span></span></p>
<p>so charge density is read from the file only and that is okay. </p>
<p><br /></p>
<p>with regards</p>
<p>amrendra</p>
<p><br /></p>
<p id="reply-intro">On 2025-12-03 17:48, 猛猛 wrote:</p>
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<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> </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> </div>
<div>You can also check the manual in Quantum Espresso website. In the Input File Description, it tells:</div>
<div> </div>
<div><span style="color: #6f8d29;">'restart'</span></div>
<div><span style="color: #6f8d29;">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> </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>
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<div>Best wishes,</div>
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<p class="v1MsoNormal"><span>Dear all, I am currently performing an SCF calculation with SOC for a 2D In</span><span style="font-family: 'Cambria Math',serif;">₂</span><span>Se</span><span style="font-family: 'Cambria Math',serif;">₃</span><span> 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.</span></p>
<p class="v1MsoNormal"><span>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.</span></p>
<p class="v1MsoNormal"><span>Could you please help me identify what might be causing this convergence issue? Any suggestions would be greatly appreciated.</span></p>
<p class="v1MsoNormal"><span>Below is the input file for the SOC run: </span></p>
<p class="v1MsoNormal"><span>&CONTROL</span></p>
<p class="v1MsoNormal"><span>calculation = 'scf'</span></p>
<p class="v1MsoNormal"><span>prefix = 'in2se3'</span></p>
<p class="v1MsoNormal"><span>restart_mode = 'from_scratch'</span></p>
<p class="v1MsoNormal"><span>outdir = './soc'</span></p>
<p class="v1MsoNormal"><span>pseudo_dir = './pseudo'</span></p>
<p class="v1MsoNormal"><span>verbosity = 'high'</span></p>
<p class="v1MsoNormal"><span>etot_conv_thr = 1e-7</span></p>
<p class="v1MsoNormal"><span>forc_conv_thr = 1e-4</span></p>
<p class="v1MsoNormal"><span>tefield = .true.</span></p>
<p class="v1MsoNormal"><span>dipfield = .true.</span></p>
<p class="v1MsoNormal"><span>/</span></p>
<p class="v1MsoNormal"><span>&SYSTEM</span></p>
<p class="v1MsoNormal"><span>ibrav = 0</span></p>
<p class="v1MsoNormal"><span>nat = 10</span></p>
<p class="v1MsoNormal"><span>ntyp = 2</span></p>
<p class="v1MsoNormal"><span>nbnd = 160</span></p>
<p class="v1MsoNormal"><span>ecutwfc = 70</span></p>
<p class="v1MsoNormal"><span>ecutrho = 400</span></p>
<p class="v1MsoNormal"><span>occupations = 'smearing'</span></p>
<p class="v1MsoNormal"><span>smearing = 'mv'</span></p>
<p class="v1MsoNormal"><span>degauss = 0.02</span></p>
<p class="v1MsoNormal"><span>noncolin = .true.</span></p>
<p class="v1MsoNormal"><span>lspinorb = .true.</span></p>
<p class="v1MsoNormal"><span>vdw_corr = 'dft-d3'</span></p>
<p class="v1MsoNormal"><span>edir = 3</span></p>
<p class="v1MsoNormal"><span>emaxpos = 0.95</span></p>
<p class="v1MsoNormal"><span>eopreg = 0.05</span></p>
<p class="v1MsoNormal"><span>eamp = 0.0</span></p>
<p class="v1MsoNormal"><span>/</span></p>
<p class="v1MsoNormal"><span>&ELECTRONS</span></p>
<p class="v1MsoNormal"><span>electron_maxstep = 100</span></p>
<p class="v1MsoNormal"><span>conv_thr = 1e-5</span></p>
<p class="v1MsoNormal"><span>diagonalization = 'david'</span></p>
<p class="v1MsoNormal"><span>mixing_mode = 'local-TF'</span></p>
<p class="v1MsoNormal"><span>mixing_beta = 0.1</span></p>
<p class="v1MsoNormal"><span>mixing_ndim = 12</span></p>
<p class="v1MsoNormal"><span>startingpot = 'file'</span></p>
<p class="v1MsoNormal"><span>startingwfc = 'atomic+random'</span></p>
<p class="v1MsoNormal"><span>/</span></p>
<p class="v1MsoNormal"><span>ATOMIC_SPECIES</span></p>
<p class="v1MsoNormal"><span>In 114.818 In_PBE_FR.SG15v1.2.UPF</span></p>
<p class="v1MsoNormal"><span>Se 78.971 Se_PBE_FR.SG15v1.2.UPF</span></p>
<p class="v1MsoNormal"><span>K_POINTS { automatic }</span></p>
<p class="v1MsoNormal"><span> 12 12 1 0.000000 0.000000 0.000000</span></p>
<p class="v1MsoNormal"><span>CELL_PARAMETERS (angstrom)</span></p>
<p class="v1MsoNormal"><span> 4.085499 0.0000000000 0.0000000000</span></p>
<p class="v1MsoNormal"><span> 2.0427495 3.5381459211359205 0.0000000000</span></p>
<p class="v1MsoNormal"><span> 0.0000000000 0.0000000000 40.0000000000</span></p>
<p class="v1MsoNormal"><span>ATOMIC_POSITIONS (crystal)</span></p>
<p class="v1MsoNormal"><span>In 0.3333263268 0.3333296582 0.3219938051</span></p>
<p class="v1MsoNormal"><span>In 0.6666658723 0.6666698966 0.4272754855</span></p>
<p class="v1MsoNormal"><span>In 0.3333356888 0.3333320384 0.5674363654</span></p>
<p class="v1MsoNormal"><span>In 0.0000045743 0.0000004570 0.6728520187</span></p>
<p class="v1MsoNormal"><span>Se -0.0000069198 -0.0000034614 0.2909006171</span></p>
<p class="v1MsoNormal"><span>Se 0.3333302669 0.3333357327 0.3854509284</span></p>
<p class="v1MsoNormal"><span>Se -0.0000006411 0.0000028903 0.4604813408</span></p>
<p class="v1MsoNormal"><span>Se 0.6666690540 0.6666654851 0.5365419061</span></p>
<p class="v1MsoNormal"><span>Se 0.3333380834 0.3333335986 0.6309004416</span></p>
<p class="v1MsoNormal"><span>Se 0.6666710277 0.6666670377 0.7061670915</span></p>
<p class="v1MsoNormal"><span>Thank you in advance for your time and assistance.</span></p>
<p class="v1MsoNormal"><span> </span></p>
<p class="v1MsoNormal"><span>Best regards,</span></p>
<p class="v1MsoNormal"><span>Aolei Wang</span></p>
<p class="v1MsoNormal"><span>Research Scholar</span></p>
<p class="v1MsoNormal"><span>Department of Physics & Astronomy</span></p>
<p class="v1MsoNormal"><span>California State University, Northridge</span></p>
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