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<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear QE user,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Please sign your posts (you name and surname, affiliation).</span></div>
<div class="elementToProof"><br>
</div>
<ul data-editing-info="{"orderedStyleType":1,"unorderedStyleType":4}">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px; list-style-type: "➢ "; color: rgb(0, 0, 0);">
<span style="letter-spacing: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Because I beginner at Quantum Espressso,
so I would appreciate it if you could explain it in as much detail as possible!!</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></li></ul>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Have a look at one of the QE schools, e.g. this one:
<a href="https://indico.ictp.it/event/9616/other-view?view=ictptimetable" id="LPlnk165401">
https://indico.ictp.it/event/9616/other-view?view=ictptimetable</a></span></div>
<div class="elementToProof"><br>
</div>
<ul data-editing-info="{"orderedStyleType":1,"unorderedStyleType":4}">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; list-style-type: "➢ "; color: rgb(0, 0, 0);">
<span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; font-weight: 400; color: rgb(0, 0, 0);">Error in routine card_hubbard (3):</span></li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; list-style-type: "➢ "; color: rgb(0, 0, 0);">
<span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; font-weight: 400; color: rgb(0, 0, 0);">Not allowed to specify two Hubbard channels that are the same for the same
atom</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></li></ul>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
In your input file you have this:</div>
<div class="elementToProof"><span style="letter-spacing: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Jo Eu2-4f
1.0</span></div>
<div class="elementToProof"><span style="letter-spacing: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Note that instead of "Jo" you must have "J0". </span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">If this still does not solve all problems, try QE7.2. </span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<ul data-editing-info="{"orderedStyleType":1,"unorderedStyleType":4}">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; list-style-type: "➢ "; color: rgb(0, 0, 0);">
<span style="letter-spacing: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px; color: rgb(0, 0, 0);"><b><u>Can I know the psudopotential library or source including 4f-orbital of Eu atom? I
couldn't find that.</u></b></span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></li></ul>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">Try the SSSP library:
<a href="https://www.materialscloud.org/discover/sssp/table/efficiency" id="LPlnk866585">
https://www.materialscloud.org/discover/sssp/table/efficiency</a></span></div>
<div class="elementToProof"><br>
</div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Also, "</span><span style="letter-spacing: normal; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">conv_thr
= 1.0d-13</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">" is specified in the wrong namelist. Have a look at the QE input generator:
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" id="LPNoLPOWALinkPreview">
https://www.materialscloud.org/work/tools/qeinputgenerator</a></span></div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"><br>
</div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">HTH</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Iurii</span></div>
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<br>
</div>
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<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(102, 102, 102);">----------------------------------------------------------</span></div>
<div><span style="font-family: Cambria, Georgia, serif; font-size: 12pt; color: rgb(102, 102, 102);">Dr. Iurii TIMROV</span></div>
<div><span style="font-family: Cambria, Georgia, serif; font-size: 12pt; color: rgb(102, 102, 102);">Tenure-track scientist</span></div>
<div><span style="font-family: Cambria, Georgia, serif; font-size: 12pt; color: rgb(102, 102, 102);">Laboratory for Materials Simulations (LMS)</span></div>
<div><span style="font-family: Cambria, Georgia, serif; font-size: 12pt; color: rgb(102, 102, 102);">Paul Scherrer Institut (PSI)</span></div>
<div><span style="font-family: Cambria, Georgia, serif; font-size: 12pt; color: rgb(102, 102, 102);">CH-5232 Villigen, Switzerland</span></div>
<div><span style="font-family: Cambria, Georgia, serif; font-size: 12pt; color: rgb(102, 102, 102);">+41 56 310 62 14</span></div>
<div><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><a href="https://www.psi.ch/en/lms/people/iurii-timrov" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" data-linkindex="0">https://www.psi.ch/en/lms/people/iurii-timrov</a></span></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 임용식 <dydtlr5506@gm.gist.ac.kr><br>
<b>Sent:</b> Wednesday, November 22, 2023 14:28<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Problems related to Hubbard potential when vc-relax is calculated</font>
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<p class="x_elementToProof" style="margin-top:0px; margin-bottom:0px"><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Hello, </span></p>
<p class="x_elementToProof" style="margin-top:0px; margin-bottom:0px"><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">I have a difficulty in lattice relaxing
of the EuTiO3 material with Quantum Espresso 7.1 version. EuTiO3 material is antiferromagnetic. Eu atom of this material have 4f-shell electrons and spin-polarization. Hence, Hubbard potential U & Hund exchange J values are needed to do "vc-relax". Other papers
also use U&J potentials for optimization of this material, and I will give an example of application in one of them.</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">"Density functional calculations. Our first-principles calculations were carried out using the Vienna
ab-initio simulation package (VASP)47 with the Perdew</span><span style="letter-spacing:0pt; font-family:한컴바탕; font-size:12pt; color:rgb(0,0,0)">–</span><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Burke</span><span style="letter-spacing:0pt; font-family:한컴바탕; font-size:12pt; color:rgb(0,0,0)">–</span><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Ernzerhof
approximation to the exchange correlation functional48. Eu 4f electrons were treated with the GGA+U method, using Dudarev’s approach49, with U=6.0 eV and J=1.0 eV. Default projector augmented wave pseudopotentials were employed. A plane wave cutoff of 500
eV was used and the Brillouin zone was sampled using an 8×8×6 k-point grid."</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">- Multiferroic quantum criticality, 2019, Multiferroic quantum criticality</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">I intend to follow the method of the above paper almost similarly. But instead of VASP program, I use
Quantum Espresso. I couldn't search paper following the above method with Quantum Espresso.</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">My input data is as follows:</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">&control</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">calculation = 'vc-relax'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">restart_mode='from_scratch',</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">prefix='ETO',</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">pseudo_dir ='/home/dydtlr5506/pseudo',</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">outdir='./wavefunc'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">tstress = .true.</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">forc_conv_thr = 1.0d-7</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">dt = 20</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">disk_io = 'none'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">nstep =9910</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">/</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">&system</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">ibrav= 0,</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">nat=20, ntyp= 4,</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">ecutwfc = 80.0, ecutrho = 640.0,</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">occupations = 'smearing',</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">smearing = 'gaussian'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">degauss = 0.0010</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">nspin = 2</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">starting_magnetization(1)=0.5</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">starting_magnetization(2)=-0.5</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">/ &electrons</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">mixing_mode = 'plain'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">electron_maxstep = 100</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">conv_thr = 1.0d-13</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">/</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">&ions</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">ion_dynamics = 'bfgs'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">/ &cell</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">cell_dofree='xyz'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">cell_dynamics = 'bfgs'</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">/</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">ATOMIC_SPECIES</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu1 151.964 Eu.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu2 151.964 Eu.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Ti 47.86 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">K_POINTS {automatic}</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">6 6 4 0 0 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">CELL_PARAMETERS (angstrom)</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">5.4810958704672510 0.0000000000000000 0.0000000000000003</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">0.0000000000000009 5.4810958704672510 0.0000000000000003</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">0.0000000000000000 0.0000000000000000 7.8763673700122299</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">ATOMIC_POSITIONS (crystal)</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu1 0.0000000000000000 0.5000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu2 0.5000000000000000 0.0000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu1 0.5000000000000000 0.0000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu2 0.0000000000000000 0.5000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Ti 0.0000000000000000 0.0000000000000000 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Ti 0.0000000000000000 0.0000000000000000 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Ti 0.5000000000000000 0.5000000000000000 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.5000000000000000 0.5000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.0000000000000000 0.0000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.7079342699999996 0.2079342699999996 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.7920657300000004 0.2920657300000004 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.2920657300000004 0.2079342699999996 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.2079342699999996 0.2920657300000004 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.0000000000000000 0.0000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.5000000000000000 0.5000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.2079342699999995 0.7079342699999996 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.2920657300000005 0.7920657300000004 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.7920657300000004 0.7079342699999996 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">O 0.7079342699999996 0.7920657300000004 0.5000000000000000 1 1 0</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">HUBBARD (ortho-atomic)</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">U Eu1-4f 6.0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">J0 Eu1-4f 1.0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">U Eu2-4f 6.0</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Jo Eu2-4f 1.0</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">But, I checked the following error:</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Error in routine card_hubbard (3):</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Not allowed to specify two Hubbard channels that are the same for the same atom</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><b><u>Q1) Please let me know how to solve this problem.</u></b></span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Morever, The orbital shell of Eu atom used to Hubbard energy is 4f(since Eu orbital valency configuration:
5s2 5p6 4f7 6s2). My pseudopotential of Eu only has 5s, 5p & 6s. So. following error occurs:</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Error in routine offset_atom_wfc (1):</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Mismatch between the requested and available manifolds</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Eu pseudopotential contains the orbitals: 5S 6S 5P 6P 5D</span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Requested Hubbard manifold from the input: 4F</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><b><u>Q2) Can I know the psudopotential library or source including 4f-orbital of Eu atom? I couldn't
find that.</u></b></span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Because I beginner at Quantum Espressso, so I would appreciate it if you could explain it in as much
detail as possible!!</span></p>
<p><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
<p><span style="letter-spacing:0pt; font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Thank you.</span></p>
<p class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"> </span></p>
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