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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Dear </span><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Poonam Sharma,</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
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...</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">in the research papers, I observed that they mention that the U parameter they applying on the La 4f shell.</span></span><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Which papers are you referring too?</span></p>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">In our paper [1] we also applied Hubbard U to La-4f states. Even though La-4f states are empty, the </span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Hubbard
U correction helps to move them to higher energies and improve the agreement with the </span><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">near edge x-ray absorption fine structure
experiments.</span></p>
<p><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
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<p><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Best,</span></p>
<p><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Iurii</span></p>
<p><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
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<p><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">[1] </span><span style="color: rgb(85, 85, 85); font-family: "Proxima Nova", "Helvetica Neue", Helvetica, Helvetica, Arial, sans-serif; font-size: 1.14286rem;"><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Iurii
Timrov, Piyush Agrawal, Xinyu Zhang, Selma Erat, Riping Liu, Artur Braun, Matteo Cococcioni, Matteo Calandra, Nicola Marzari, and Daniele Passerone, "</span><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Electronic
structure of pristine and Ni-substituted </span><span style="font-family: Arial, Helvetica, sans-serif; white-space: pre; font-size: 12pt; word-spacing: normal; caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0);">La</span><span style="font-family: Arial, Helvetica, sans-serif; white-space: pre; font-size: 12pt; word-spacing: normal; caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0);">Fe</span><span style="font-family: Arial, Helvetica, sans-serif; white-space: pre; font-size: 12pt; word-spacing: normal; caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0);">O</span><span style="font-family: Arial, Helvetica, sans-serif; white-space: pre; font-size: 12pt; word-spacing: normal; caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0);">3
</span><span style="caret-color: rgb(51, 51, 51); color: rgb(0, 0, 0); font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">from near edge x-ray absorption fine structure experiments and first-principles simulations</span><span style="caret-color: rgb(51, 51, 51); font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">", </span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Phys.
Rev. Research</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"> </span><span style="font-size: 12pt; box-sizing: border-box; line-height: inherit; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">2</span></span><span style="color: rgb(85, 85, 85); font-family: "Proxima Nova", "Helvetica Neue", Helvetica, Helvetica, Arial, sans-serif; font-size: 12pt;"><span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">,
033265 (2020). </span></span><span style="font-size: 12pt;"><a href="https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.033265" class="OWAAutoLink" id="LPlnk499837" previewremoved="true">https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.033265</a></span></p>
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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 poonamsharma <poonamkaushik40@gmail.com><br>
<b>Sent:</b> Saturday, August 28, 2021 1:46:33 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Small query about U parameter.</font>
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<div dir="ltr">Dear users,
<div>I have one query about the on-site Coulomb interaction parameter apply to the La system. For La, the electronic configuration is [xe] 6s2 5d1 and in the research papers, I observed that they mention that the U parameter they applying on the La 4f shell.</div>
<div>While in the electronic configuration we don't have 4f state also in pseudopotential the occupancy is something like 5d: 0.9999<br clear="all">
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<div>and in 4f: 0.0001 (as the pseudopotential mention in the paper)</div>
<div>I am doubtful how this U interaction applies on the 4f.</div>
<div>I'll be very thankful for clarifying this doubt.</div>
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<div>Thanks and regards,</div>
<div>Poonam Sharma</div>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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<div>Mumbai - 400076<br>
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India.<br>
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