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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">Dear Amrendra,<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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" 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.<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"> amrendrak@rrcat.gov.in <amrendrak@rrcat.gov.in>
<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">
4:52<br>
</span><b>收件人<span lang="EN-US">:</span></b><span lang="EN-US"> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
</span><b>抄送<span lang="EN-US">:</span></b><span lang="EN-US"> Wang, Aolei <aolei.wang@csun.edu><br>
</span><b>主题<span lang="EN-US">:</span></b><span lang="EN-US"> Re: [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>
<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif">Dear Aolei,<o:p></o:p></span></p>
<p><span lang="EN-US" 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><o:p></o:p></span></p>
<p><strong><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif;color:black">The initial density is read from file :</span></strong><span lang="EN-US" 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=">in2se3.save/charge-density</a></span></strong></span><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p>
<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif">so charge density is read from the file only and that is okay.
<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif">with regards<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif">amrendra<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
<p id="reply-intro"><span lang="EN-US" 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 lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif"> wrote:<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Dear Aolei:<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" 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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" 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. <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" 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:<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif;color:#6F8D29">'restart'</span><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" 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 lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" 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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Best wishes,<o:p></o:p></span></p>
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<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US" style="font-size:9.0pt;color:#232324"><a href="mailto:users@lists.quantum-espresso.org"><span style="color:#3061F2;text-decoration:none">Wang, Aolei via users<users@lists.quantum-espresso.org></span></a><o:p></o:p></span></p>
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<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US" style="font-size:9.0pt;color:#232324">12/3/2025 19:55<o:p></o:p></span></p>
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<p class="MsoNormal" style="word-break:break-all"><span lang="EN-US" style="font-size:9.0pt;color:#232324">[QE-users] SCF calculation with SOC fails to converge<o:p></o:p></span></p>
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<p class="v1msonormal"><span lang="EN-US" 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 lang="EN-US" style="font-size:14.0pt;font-family:"Cambria Math",serif">₂</span><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se</span><span lang="EN-US" style="font-size:14.0pt;font-family:"Cambria Math",serif">₃</span><span lang="EN-US" 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.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" 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.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" 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.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Below is the input file for the SOC run:
<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">&CONTROL<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">calculation = 'scf'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">prefix = 'in2se3'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">restart_mode = 'from_scratch'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">outdir = './soc'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">pseudo_dir = './pseudo'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">verbosity = 'high'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">etot_conv_thr = 1e-7<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">forc_conv_thr = 1e-4<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">tefield = .true.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">dipfield = .true.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">/<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">&SYSTEM<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">ibrav = 0<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">nat = 10<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">ntyp = 2<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">nbnd = 160<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">ecutwfc = 70<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">ecutrho = 400<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">occupations = 'smearing'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">smearing = 'mv'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">degauss = 0.02<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">noncolin = .true.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">lspinorb = .true.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">vdw_corr = 'dft-d3'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">edir = 3<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">emaxpos = 0.95<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">eopreg = 0.05<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">eamp = 0.0<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">/<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">&ELECTRONS<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">electron_maxstep = 100<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">conv_thr = 1e-5<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">diagonalization = 'david'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">mixing_mode = 'local-TF'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">mixing_beta = 0.1<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">mixing_ndim = 12<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">startingpot = 'file'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">startingwfc = 'atomic+random'<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">/<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">In 114.818 In_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se 78.971 Se_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">K_POINTS { automatic }<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> 12 12 1 0.000000 0.000000 0.000000<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">CELL_PARAMETERS (angstrom)<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> 4.085499 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> 2.0427495 3.5381459211359205 0.0000000000<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> 0.0000000000 0.0000000000 40.0000000000<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">In 0.3333263268 0.3333296582 0.3219938051<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">In 0.6666658723 0.6666698966 0.4272754855<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">In 0.3333356888 0.3333320384 0.5674363654<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">In 0.0000045743 0.0000004570 0.6728520187<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se -0.0000069198 -0.0000034614 0.2909006171<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se 0.3333302669 0.3333357327 0.3854509284<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se -0.0000006411 0.0000028903 0.4604813408<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se 0.6666690540 0.6666654851 0.5365419061<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se 0.3333380834 0.3333335986 0.6309004416<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Se 0.6666710277 0.6666670377 0.7061670915<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Thank you in advance for your time and assistance.<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif"> <o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Best regards,<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Aolei Wang<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Research Scholar<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">Department of Physics & Astronomy<o:p></o:p></span></p>
<p class="v1msonormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"微软雅黑",sans-serif">California State University, Northridge<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p><span lang="EN-US" style="font-size:14.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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