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<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif">Dear Iurii,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif">Thanks very much for your help. I tested with v7.3 (compatible with Pertubo) and the error is gone.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif">Since ph.x doesn’t support DFPT+U with SOC, I think Pertubo also doesn’t support this because there’s one ph.x preparation step.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif">Sorry that I didn’t indicate my affiliation before.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif">Yujia<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:standardcontextual">PhD Candidate<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:standardcontextual">Department of Physics and Astronomy</span><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:standardcontextual">,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:standardcontextual">Rutgers</span><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:standardcontextual">
University</span><span lang="EN-US" style="font-size:11.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:standardcontextual">, The State University of New Jersey<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"time",serif"><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"> users <users-bounces@lists.quantum-espresso.org>
</span><b><span style="font-size:11.0pt;font-family:等线">代表 </span></b><span lang="EN-US" style="font-size:11.0pt;font-family:等线">Timrov Iurii<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">7</span>月<span lang="EN-US">29</span>日<span lang="EN-US">
2:35<br>
</span><b>收件人<span lang="EN-US">:</span></b><span lang="EN-US"> users@lists.quantum-espresso.org<br>
</span><b>主题<span lang="EN-US">:</span></b><span lang="EN-US"> Re: [QE-users] Error in ph.x calculation of rare earth system<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" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black">Dear Yujia,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black">Please indicate your affiliation.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<![if !supportLists]><span lang="EN-US" style="font-size:10.0pt;font-family:Symbol;color:black"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:#242424">Error in routine sym_dns (1):</span><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p></o:p></span></p>
<p class="elementtoproof" style="margin-left:36.0pt;text-align:justify;text-justify:inter-ideograph;text-indent:0cm;mso-list:l2 level1 lfo1;background:white">
<![if !supportLists]><span lang="EN-US" style="font-size:10.0pt;font-family:Symbol;color:black"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:#242424"> nwfcU<>counter</span><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black">Try the latest version of Quantum ESPRESSO.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<li class="MsoNormal" style="color:black;mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">My final goal is computing e-ph coupling of this system with SOC<o:p></o:p></span></li></ul>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black">This cannot be done currently with the ph.x code because it does not support DFPT+U with noncolin=.true. and lspinorb=.true. <o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black">Greetings,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif;color:black">Iurii<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="color:#666666">----------------------------------------------------------<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Cambria",serif;color:#666666">Dr. Iurii TIMROV<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Cambria",serif;color:#666666">Tenure-track scientist<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Cambria",serif;color:#666666">Laboratory for Materials Simulations (LMS)<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Cambria",serif;color:#666666">Paul Scherrer Institut (PSI)<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Cambria",serif;color:#666666">CH-5232 Villigen, Switzerland<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Cambria",serif;color:#666666">+41 56 310 62 14<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="color:black"><a href="https://www.psi.ch/en/lms/people/iurii-timrov" target="_blank">https://www.psi.ch/en/lms/people/iurii-timrov</a><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Yujia Teng <<a href="mailto:yujia.teng@physics.rutgers.edu">yujia.teng@physics.rutgers.edu</a>><br>
<b>Sent:</b> Sunday, July 27, 2025 23:20<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Error in ph.x calculation of rare earth system</span><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="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Dear all,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Error in routine sym_dns (1):</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> nwfcU<>counter</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsolistparagraph" style="margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo3">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">1.<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsolistparagraph" style="margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo3">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">2.<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsolistparagraph" style="margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo3">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">3.<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">The input files are below.</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">-------------------scf.in--------------------------</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&CONTROL</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> prefix='GdAuGe',
</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> calculation='scf', pseudo_dir='./', outdir='./tmp', verbosity='high',</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> tprnfor=.true., tstress=.true.,
</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&SYSTEM</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> ecutwfc = 45, ecutrho = 200, nbnd = 160,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> nspin = 2,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> starting_magnetization(1)= 0.4,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> starting_magnetization(2)=-0.4,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> nosym=.true.</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&ELECTRONS</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> conv_thr = 1.0d-8</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> mixing_beta = 0.3</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&IONS</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&CELL</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> press_conv_thr=0.1</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">ATOMIC_SPECIES</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><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><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">ATOMIC_POSITIONS (crystal)</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd1 0.0000000000 0.0000000000 0.0000000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd2 0.5000000000 0.0000000000 0.0000000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd1 0.0000000000 0.0000000000 0.5000000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd2 0.5000000000 0.0000000000 0.5000000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.1666670000 0.6666670000 0.2796800000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.6666670000 0.6666670000 0.2796800000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.3333330000 0.3333330000 0.7796800000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.8333330000 0.3333330000 0.7796800000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.3333330000 0.3333330000 0.2114000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.8333330000 0.3333330000 0.2114000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.1666670000 0.6666670000 0.7114000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.6666670000 0.6666670000 0.7114000000</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">K_POINTS {automatic}</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> 4 8 4 0 0 0</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">HUBBARD (atomic)</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">U Gd1-4f 6.0</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">U Gd2-4f 6.0</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">-------------------ph.in--------------------------</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">phonons of GdAuGe at Gamma</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&inputph</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> tr2_ph=1.0d-14,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> prefix='GdAuGe',</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> outdir='./tmp',</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(1)=157.25,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(2)=157.25,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(3)=196.96655,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(4)=72.61,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> fildyn='gdauge.dynG',</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsolistparagraph" style="text-indent:-36.0pt"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">0.0</span><span lang="EN-US" style="font-size:7.0pt;font-family:"Times New Roman",serif">
</span><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">0.0 0.0</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Best,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="xmsonormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Yujia</span><span lang="EN-US"><o:p></o:p></span></p>
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