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Dear Yujia,</div>
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<br>
</div>
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Please indicate your affiliation.</div>
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<br>
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<p style="text-align: justify; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0cm;" role="presentation" class="elementToProof">
<span style="color: rgb(36, 36, 36);">Error in routine sym_dns (1):</span></p>
</li><li style="font-family: "Times New Roman", serif; font-size: 16pt; color: rgb(0, 0, 0); list-style-type: "➢ ";">
<p style="text-align: justify; text-indent: 0px; background-color: rgb(255, 255, 255); margin: 0cm;" role="presentation" class="elementToProof">
<span style="color: rgb(36, 36, 36);"> nwfcU<>counter</span></p>
</li></ul>
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<br>
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Try the latest version of Quantum ESPRESSO.</div>
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<br>
</div>
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<li style="font-family: "Times New Roman", serif; font-size: 16pt; color: rgb(0, 0, 0); list-style-type: "➢ ";">
<div role="presentation" class="elementToProof">My final goal is computing e-ph coupling of this system with SOC</div>
</li></ul>
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<br>
</div>
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This cannot be done currently with the ph.x code because it does not support DFPT+U with noncolin=.true. and lspinorb=.true. </div>
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<br>
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Greetings,</div>
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Iurii</div>
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<br>
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----------------------------------------------------------</div>
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Dr. Iurii TIMROV</div>
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Tenure-track scientist</div>
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Laboratory for Materials Simulations (LMS)</div>
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Paul Scherrer Institut (PSI)</div>
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CH-5232 Villigen, Switzerland</div>
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+41 56 310 62 14</div>
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<a data-linkindex="0" data-auth="NotApplicable" rel="noopener noreferrer" target="_blank" href="https://www.psi.ch/en/lms/people/iurii-timrov">https://www.psi.ch/en/lms/people/iurii-timrov</a></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Yujia Teng <yujia.teng@physics.rutgers.edu><br>
<b>Sent:</b> Sunday, July 27, 2025 23:20<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Error in ph.x calculation of rare earth system</font>
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<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">Dear all,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">I’m a new user of QE and I’m calculating the phonon at Gamma point of my system with QE v7.2, but it shows the error:</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Error in routine sym_dns (1):</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> nwfcU<>counter</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">And I’m wondering if there’s a solution to this.</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">My system is GdAuGe with U=6 eV on Gd-4f orbital. My final goal is computing e-ph coupling of this system with SOC and I’ve ran example18 of LiCoO2 successfully.
</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">Before encountering this error, I also ran into a few other issues that I managed to resolve according to the user forum. I’m not sure if they’re related,
but I’ve included them below to help clarify my setup.</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<ol start="1" type="1" style="margin-top:0cm">
<li class="x_MsoListParagraph" style=""><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">I use norm conserving pseudopotential instead of those from PSlibrary to solve the ‘The phonon code for this Hubbard projectors type is
not implemented’ error.</span></li><li class="x_MsoListParagraph" style=""><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">In Hubbard tag, I use ‘atomic’ instead of ‘ortho-atomic’ to solve ‘m_start > m_end’ error.</span></li><li class="x_MsoListParagraph" style=""><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">I use nosym=.true. to solve the ‘FFT grid incompatible with symmetry’ error. I don’t know why the kpoint mesh 4 8 4 doesn’t work, but currently
this is the only solution to this FFT issue I have.</span></li></ol>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">The input files are below.</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">-------------------scf.in--------------------------</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">&CONTROL</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> prefix='GdAuGe',
</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> calculation='scf', pseudo_dir='./', outdir='./tmp', verbosity='high',</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> tprnfor=.true., tstress=.true.,
</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">/</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">&SYSTEM</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> ibrav= 12, nat= 12, ntyp= 4, celldm(1)=16.735377, celldm(2)=0.500000, celldm(3)=0.837581, celldm(4)=-0.500000,
</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> ecutwfc = 45, ecutrho = 200, nbnd = 160,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> nspin = 2,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> starting_magnetization(1)= 0.4,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> starting_magnetization(2)=-0.4,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> nosym=.true.</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">/</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">&ELECTRONS</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> conv_thr = 1.0d-8</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> mixing_beta = 0.3</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">/</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">&IONS</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">/</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">&CELL</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> press_conv_thr=0.1</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">/</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">ATOMIC_SPECIES</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Gd1 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Gd2 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Au 196.96655 Au_ONCV_PBE-1.2.upf</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Ge 72.61 Ge_ONCV_PBE-1.2.upf</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">ATOMIC_POSITIONS (crystal)</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Gd1 0.0000000000 0.0000000000 0.0000000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Gd2 0.5000000000 0.0000000000 0.0000000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Gd1 0.0000000000 0.0000000000 0.5000000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Gd2 0.5000000000 0.0000000000 0.5000000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Au 0.1666670000 0.6666670000 0.2796800000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Au 0.6666670000 0.6666670000 0.2796800000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Au 0.3333330000 0.3333330000 0.7796800000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Au 0.8333330000 0.3333330000 0.7796800000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Ge 0.3333330000 0.3333330000 0.2114000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Ge 0.8333330000 0.3333330000 0.2114000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Ge 0.1666670000 0.6666670000 0.7114000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> Ge 0.6666670000 0.6666670000 0.7114000000</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">K_POINTS {automatic}</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> 4 8 4 0 0 0</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">HUBBARD (atomic)</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">U Gd1-4f 6.0</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">U Gd2-4f 6.0</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">-------------------ph.in--------------------------</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">phonons of GdAuGe at Gamma</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">&inputph</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> tr2_ph=1.0d-14,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> prefix='GdAuGe',</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> outdir='./tmp',</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> amass(1)=157.25,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> amass(2)=157.25,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> amass(3)=196.96655,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> amass(4)=72.61,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> fildyn='gdauge.dynG',</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">/</span></p>
<p class="x_MsoListParagraph" style="text-indent:-36.0pt"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"><span style="mso-list:Ignore">0.0<span style="font:7.0pt "Times New Roman"">
</span></span></span><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">0.0 0.0</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">Best,</span></p>
<p class="x_MsoNormal"><span lang="EN-US" style="font-size:16.0pt; font-family:"Times New Roman",serif">Yujia</span></p>
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