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<p><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Dear Aolei Wang,</span></p>
<p><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> You are right, I missed you are struggling in scf convergence. I could see energies are fluctuating, and mixing is small so convergence will be slow. you can try, 1) increasing SCF steps 2) changing diagonalization to cg <br /></span></p>
<p><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Read charge density from previous run each time, it will reduce time !! <br /></span></p>
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<p>amrendra</p>
<p id="reply-intro">On 2025-12-03 18:45, Wang, Aolei wrote:</p>
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<p class="v1MsoNormal"><span style="font-size: 10.5pt; font-family: 等线;">Dear Amrendra,</span></p>
<p class="v1MsoNormal"><span style="font-size: 10.5pt; font-family: 等线;"> </span></p>
<p class="v1MsoNormal"><span style="font-size: 10.5pt; font-family: 等线;">Thank you for your suggestion.</span></p>
<p class="v1MsoNormal"><span style="font-size: 10.5pt; font-family: 等线;">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.</span></p>
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<p class="v1MsoNormal"><span style="font-size: 10.5pt; font-family: 等线;">Best regards,</span></p>
<p class="v1MsoNormal"><span style="font-size: 10.5pt; font-family: 等线;">Aolei Wang</span></p>
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<p class="v1MsoNormal"><strong><span style="font-size: 11.0pt; font-family: 等线;">发件人<span>:</span></span></strong><span style="font-size: 11.0pt; font-family: 等线;"> amrendrak@rrcat.gov.in <amrendrak@rrcat.gov.in> <br /></span><strong><span style="font-size: 11.0pt; font-family: 等线;">发送时间<span>:</span></span></strong><span style="font-size: 11.0pt; font-family: 等线;"> 2025</span><span style="font-size: 11.0pt; font-family: 等线;">年<span>12</span>月<span>3</span>日<span> 4:52<br /></span><strong>收件人<span>:</span></strong><span> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br /></span><strong>抄送<span>:</span></strong><span> Wang, Aolei <aolei.wang@csun.edu><br /></span><strong>主题<span>:</span></strong><span> Re: [QE-users] SCF calculation with SOC fails to converge</span></span></p>
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<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;">Dear Aolei,</span></p>
<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;">I could see<span style="color: #e03e2d;"> <strong><span style="font-family: 'Arial',sans-serif;">etot_conv_thr = 1e-7 , </span> </strong></span><span style="color: black;">this is too strict criteria for total energy convergence, you can check with lower values </span><strong><span style="font-family: 'Arial',sans-serif; color: #e03e2d;">etot_conv_thr = 1e-4 or etot_conv_thr = 1e-5. </span></strong><span style="color: black;">I could see in output file that </span></span></p>
<p><strong><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif; color: black;">The initial density is read from file :</span></strong><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif; color: black;"><br /><strong><span style="font-family: 'Arial',sans-serif;"> ./soc/<a href="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=" target="_blank" rel="noopener noreferrer">in2se3.save/charge-density</a></span></strong></span><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;"></span></p>
<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;">so charge density is read from the file only and that is okay. </span></p>
<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;"> </span></p>
<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;">with regards</span></p>
<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;">amrendra</span></p>
<p><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;"> </span></p>
<p id="v1reply-intro"><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;">On 2025-12-03 17:48, </span><span style="font-size: 14.0pt;">猛猛</span><span style="font-size: 14.0pt; font-family: 'Arial',sans-serif;"> wrote:</span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Dear Aolei:</span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">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.</span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> </span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">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. </span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">You can also check the manual in Quantum Espresso website. In the Input File Description, it tells:</span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif; color: #6f8d29;">'restart'</span><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"></span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif; 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><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"></span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">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.</span></p>
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<p class="v1MsoNormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Best wishes,</span></p>
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<p class="v1MsoNormal" style="word-break: break-all;"><span style="font-size: 9.0pt; color: #232324;"><a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer"><span style="color: #3061f2; text-decoration: none;">Wang, Aolei via users<users@lists.quantum-espresso.org></span></a></span></p>
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<p class="v1MsoNormal" style="word-break: break-all;"><span style="font-size: 9.0pt; color: #232324;">12/3/2025 19:55</span></p>
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<p class="v1MsoNormal" style="word-break: break-all;"><span style="font-size: 9.0pt; color: #232324;"><a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer"><span style="color: #3061f2; text-decoration: none;">users@lists.quantum-espresso.org<users@lists.quantum-espresso.org></span></a></span></p>
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<p class="v1MsoNormal" style="word-break: break-all;"><span style="font-size: 9.0pt; color: #232324;">[QE-users] SCF calculation with SOC fails to converge</span></p>
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<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Dear all, I am currently performing an SCF calculation with SOC for a 2D In</span><span style="font-size: 14.0pt; font-family: 'Cambria Math',serif;">₂</span><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se</span><span style="font-size: 14.0pt; font-family: 'Cambria Math',serif;">₃</span><span style="font-size: 14.0pt; font-family: '微软雅黑',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.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',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.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Could you please help me identify what might be causing this convergence issue? Any suggestions would be greatly appreciated.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Below is the input file for the SOC run: </span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">&CONTROL</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">calculation = 'scf'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">prefix = 'in2se3'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">restart_mode = 'from_scratch'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">outdir = './soc'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">pseudo_dir = './pseudo'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">verbosity = 'high'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">etot_conv_thr = 1e-7</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">forc_conv_thr = 1e-4</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">tefield = .true.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">dipfield = .true.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">/</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">&SYSTEM</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">ibrav = 0</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">nat = 10</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">ntyp = 2</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">nbnd = 160</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">ecutwfc = 70</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">ecutrho = 400</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">occupations = 'smearing'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">smearing = 'mv'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">degauss = 0.02</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">noncolin = .true.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">lspinorb = .true.</span></p>
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<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">eamp = 0.0</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">/</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">&ELECTRONS</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">electron_maxstep = 100</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">conv_thr = 1e-5</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">diagonalization = 'david'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">mixing_mode = 'local-TF'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">mixing_beta = 0.1</span></p>
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<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">startingpot = 'file'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">startingwfc = 'atomic+random'</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">/</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">ATOMIC_SPECIES</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">In 114.818 In_PBE_FR.SG15v1.2.UPF</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se 78.971 Se_PBE_FR.SG15v1.2.UPF</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">K_POINTS { automatic }</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> 12 12 1 0.000000 0.000000 0.000000</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">CELL_PARAMETERS (angstrom)</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> 4.085499 0.0000000000 0.0000000000</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> 2.0427495 3.5381459211359205 0.0000000000</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> 0.0000000000 0.0000000000 40.0000000000</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">ATOMIC_POSITIONS (crystal)</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">In 0.3333263268 0.3333296582 0.3219938051</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">In 0.6666658723 0.6666698966 0.4272754855</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">In 0.3333356888 0.3333320384 0.5674363654</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">In 0.0000045743 0.0000004570 0.6728520187</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se -0.0000069198 -0.0000034614 0.2909006171</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se 0.3333302669 0.3333357327 0.3854509284</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se -0.0000006411 0.0000028903 0.4604813408</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se 0.6666690540 0.6666654851 0.5365419061</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se 0.3333380834 0.3333335986 0.6309004416</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Se 0.6666710277 0.6666670377 0.7061670915</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Thank you in advance for your time and assistance.</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;"> </span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Best regards,</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Aolei Wang</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Research Scholar</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">Department of Physics & Astronomy</span></p>
<p class="v1v1msonormal"><span style="font-size: 14.0pt; font-family: '微软雅黑',sans-serif;">California State University, Northridge</span></p>
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