<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-4">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear
</span><span style="letter-spacing: normal; font-family: Arial, Helvetica, sans-serif; font-size: 12pt; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Chad Junkermeier,</span></div>
<div class="elementToProof"><span style="letter-spacing: normal; font-family: Arial, Helvetica, sans-serif; font-size: 12pt; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<ul data-editing-info="{"orderedStyleType":1,"unorderedStyleType":4}">
<li style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; list-style-type: "➢ "; color: rgb(0, 0, 0);">
<span style="letter-spacing: normal; font-family: Arial, Helvetica, sans-serif; font-size: 12pt; font-weight: 400; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">How do I determine what the U and V values should be without using hp.x? </span><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></li></ul>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">You can try to compute U and V using supercells and finite differences with the pw.x code.</span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">HTH</span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Iurii</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>
<div id="Signature">
<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>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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 Chad Junkermeier <junkerme@hawaii.edu><br>
<b>Sent:</b> Tuesday, November 21, 2023 02:32<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] hp.x and background orbitals</font>
<div> </div>
</div>
<div>
<div name="x_messageBodySection">
<div dir="auto">Hi,<br>
I want to check the electronic structure of a few materials and think that DFT+U+V would be a good choice for doing so. I watched the QE summer school videos uploaded by Materials Cloud to see how to do this in QE. In particular, I am interested in sp2 hybridized
2D materials and thought that I should use something like what Prof. Matteo Cococcioni presents for sp3 hybridized silicon (<a href="https://youtu.be/64JKOF5lh2U?list=PL19kfLn4sO_-ox_Oylwi4IEb5qUp0dXfJ&t=2919" target="_blank">https://youtu.be/64JKOF5lh2U?list=PL19kfLn4sO_-ox_Oylwi4IEb5qUp0dXfJ&t=2919</a>). The
problem is that hp.x does not work with the background s-orbitals. How do I determine what the U and V values should be without using hp.x? <br>
<br>
Thank you.</div>
</div>
<div name="x_messageSignatureSection"><br>
<div dir="auto"><span style="">Chad Junkermeier, PhD </span><br>
</div>
<div dir="auto">Instructor, Dept. of Physics and Astronomy</div>
<div dir="auto">University of Hawai'i at Mànoa <br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
</div>
</div>
</body>
</html>