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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">Dear Giovanni,<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 invaluable suggestions and for taking the time to look into my case. I increased electron_maxstep to 200 and also tried changing the diagonalization to 'cg'.
Unfortunately, the calculation still failed to converge and returned the Error in routine electrons (1): charge is wrong.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">The breakthrough came from testing a suggestion regarding parallelization parameters. My original command was: mpirun -np 400 pw.x -nk 10 -nb 1 -nd 36. After removing the
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">-nt flag (disabling parallelization over the 3D wavefunction FFT), the calculation converged successfully in just 11 steps to a threshold of 1e-8.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:等线">While the issue is resolved, I am still curious about the root cause. If anyone has more insight or documentation on why this happens, I would be very grateful to learn.<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 all once again for your generous guidance. This was a great learning experience.<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"> Giovanni Cantele <giovanni.cantele@spin.cnr.it>
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</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">
6:01<br>
</span><b>收件人<span lang="EN-US">:</span></b><span lang="EN-US"> Wang, Aolei <aolei.wang@csun.edu>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><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>
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<p class="MsoNormal"><span lang="EN-US">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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">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</span>–<span lang="EN-US">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.<o:p></o:p></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">Giovanni<o:p></o:p></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="color:black">-- <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: </span><span lang="EN-US"><a href="mailto:giovanni.cantele@unina.it" target="_blank">giovanni.cantele@unina.it</a><span style="color:black"><br>
Phone: +39 081 676910<br>
<br>
Web page: </span><a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_view_giovanni-2Dcantele_home&d=DwMFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=T1jf1uAuZV916Vt2zkZJV5hKZLqNoE5l5-x47KZ_syUIER94xY4JDxP8twPcj1R2&s=GB3llBaQEreG-DeP0zOXe9tPsDZAlVaC1mVaqPfI8ao&e=" target="_blank"><span style="color:#1155CC">https://sites.google.com/view/giovanni-cantele/home</span></a><o:p></o:p></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"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US">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:<o:p></o:p></span></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><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.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">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" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Below is the input file for the SOC run:
<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">prefix = 'in2se3'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">restart_mode = 'from_scratch'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">outdir = './soc'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">pseudo_dir = './pseudo'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">verbosity = 'high'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">etot_conv_thr = 1e-7<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">forc_conv_thr = 1e-4<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">tefield = .true.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">dipfield = .true.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">nat = 10<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">ntyp = 2<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">nbnd = 160<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">ecutwfc = 70<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">ecutrho = 400<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">occupations = 'smearing'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">smearing = 'mv'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">degauss = 0.02<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">noncolin = .true.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">lspinorb = .true.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">vdw_corr = 'dft-d3'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">edir = 3<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">emaxpos = 0.95<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">eopreg = 0.05<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">eamp = 0.0<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">electron_maxstep = 100<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">conv_thr = 1e-5<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">diagonalization = 'david'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">mixing_mode = 'local-TF'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">mixing_beta = 0.1<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">mixing_ndim = 12<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">startingpot = 'file'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">startingwfc = 'atomic+random'<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">In 114.818 In_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se 78.971 Se_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">K_POINTS { automatic }<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> 12 12 1 0.000000 0.000000 0.000000<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">CELL_PARAMETERS (angstrom)<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> 4.085499 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> 2.0427495 3.5381459211359205 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> 0.0000000000 0.0000000000 40.0000000000<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">In 0.3333263268 0.3333296582 0.3219938051<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">In 0.6666658723 0.6666698966 0.4272754855<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">In 0.3333356888 0.3333320384 0.5674363654<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">In 0.0000045743 0.0000004570 0.6728520187<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se -0.0000069198 -0.0000034614 0.2909006171<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se 0.3333302669 0.3333357327 0.3854509284<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se -0.0000006411 0.0000028903 0.4604813408<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se 0.6666690540 0.6666654851 0.5365419061<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se 0.3333380834 0.3333335986 0.6309004416<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Se 0.6666710277 0.6666670377 0.7061670915<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Thank you in advance for your time and assistance.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Aolei Wang<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Research Scholar<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Department of Physics & Astronomy<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">California State University, Northridge<o:p></o:p></span></p>
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