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<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear
</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);">Wenlong</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">,</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);">You can compute U for your system using the HP code of Quantum ESPRESSO.</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);"><a href="https://www.sciencedirect.com/science/article/pii/S0010465522001746" id="LPlnk845557">https://www.sciencedirect.com/science/article/pii/S0010465522001746</a></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>
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<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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<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 XI Wenlong <wenlongxi2-c@my.cityu.edu.hk><br>
<b>Sent:</b> Thursday, December 7, 2023 13:16<br>
<b>To:</b> users <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] hubbard u value of mos2</font>
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<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Dear QE users:</span></div>
<div class="x_elementToProof" style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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<div class="x_elementToProof"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">I was doing the vc-relax calculation of MoS2 with doping some transition metals, like Fe,Co,
Ni, Ti, and V. We want to do the DFT + U calculation, could you please tell me the suggested U value of the
</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)">Mo, Fe,Co, Ni, Ti, and V in the MoS2 system?</span></div>
<div class="x_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)">Thanks a lot for your
help.</span></div>
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Regards,</div>
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Wenlong</div>
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