<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Joseph,<div class=""><br class=""></div><div class="">In Ry a.u. the electric charge is sqrt(2), thus the units are correct.</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Lorenzo</div><div class=""><br class=""><div class="">
<meta charset="UTF-8" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div><div class="">********************************</div><div class="">Lorenzo Bastonero</div><div class=""><br class=""></div><div class="">PhD Student</div><div class="">U Bremen Excellence Chair,<br class="">Bremen Center for Computational Materials Science,<br class="">and MAPEX Center for Materials and Processes</div><div class=""><br class=""></div><div class="">University of Bremen</div><div class="">Faculty of Production Engineering</div><div class="">TAB-Building, Room 3.32</div><div class="">Am Fallturm 1</div><div class="">28359 Bremen, DE</div><br class="Apple-interchange-newline"><a href="http://www.hmi.uni-bremen.de/" class="">http://www.hmi.uni-bremen.de/</a></div></div></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">Il giorno 14 feb 2023, alle ore 23:43, Joseph Frimpong <<a href="mailto:gy1906@wayne.edu" class="">gy1906@wayne.edu</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><div class="elementToProof" style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; background-color: rgb(255, 255, 255);"><div class="ContentPasted0" style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; margin: 0px; background-color: rgb(255, 255, 255);"><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class="">Dear Users and Developers,</div><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class=""><br class="ContentPasted0"></div><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class="">I need clarifications on the finite e-field conversion factor for 1 a.u found on the input file description at <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm840" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" data-safelink="true" data-linkindex="0" class="ContentPasted0" data-loopstyle="link" style="margin: 0px; outline: 0px; color: rgb(5, 99, 193);">https://www.quantum-espresso.org/Doc/INPUT_PW.html</a> and in the source code <span class="ContentPasted0" style="margin: 0px; background-color: rgb(255, 255, 255); display: inline !important;">at $QEDIR/PW/src/extfield.f90.</span></div><p class="ContentPasted0" style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);"> </p><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class=""><span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px;"><b class="ContentPasted0">Reading the input file description online:<span class="ContentPasted0"> </span></b>under “efield”, says in Ry a.u.; </span><span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px;">1 a.u. = 36.3609*10^10 V/m</span></div><p class="ContentPasted0" style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);"> </p><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class="">We know E-field in a.u. is 5.14220674763(78)×10^11 V<span class="ContentPasted0" style="font-family: "Cambria Math", serif, serif, EmojiFont; margin: 0px;">⋅</span>m−1 from<span class="ContentPasted0" style="margin: 0px;"> </span><a href="https://en.wikipedia.org/wiki/Hartree_atomic_units" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" data-safelink="true" data-linkindex="1" class="ContentPasted0" style="margin: 0px; color: rgb(5, 99, 193); text-decoration: underline;">https://en.wikipedia.org/wiki/Hartree_atomic_units</a>; w<span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px;">hich means in Ry a.u., it should be 51.422/2 = 25.711, but the 36.3609 is actually 51.422/sqrt(2).</span></div><p class="ContentPasted0" style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);"> </p><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class=""><b class="ContentPasted0">In the source code:</b><span class="ContentPasted0"> </span>$QEDIR/PW/src/extfield.f90, line #38, in the variable “eamp”, the comment says “(1 a.u. = 51.44 10^11 V/m)” which matches the Wikipedia result but not the INPUT_PW webpage.</div><div style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class=""><br class="ContentPasted0"></div><p class="ContentPasted0" style="margin: 0in; font-family: Calibri, sans-serif; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);"></p><div style="margin: 0in; background-color: rgb(255, 255, 255);" class="">Which one is correct? <span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px; color: rgb(36, 36, 36);">Can someone please resolve this confusion?</span></div><p class="ContentPasted0" style="margin-top: 0px; margin-bottom: 0px;"></p><div style="font-size: 15px; margin: 0px; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class=""><div style="margin: 0px;" class=""><p style="margin: 0in; font-size: 12pt; font-family: Calibri, sans-serif;" class=""><span class="ContentPasted0" style="font-size: 10pt; margin: 0px;"> </span></p></div></div>Thanks for your time.</div><div style="font-size: 15px; font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; margin: 0px; color: rgb(36, 36, 36); background-color: rgb(255, 255, 255);" class=""><div style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont; margin: 0px;" class=""><br class="ContentPasted0"></div><div data-lt-sig-active="" style="margin: 0px;" class=""><div style="margin: 0px; background-color: white; color: rgb(33, 33, 33);" class=""><font face="Calibri, Helvetica, sans-serif" class=""><span data-lt-sig="" class="ContentPasted0" style="font-size: 14.6667px; margin: 0px;">-----------------------------------------</span></font></div><div style="margin: 0px; background-color: white; color: rgb(33, 33, 33);" class=""><font face="Calibri, Helvetica, sans-serif" class=""><span data-lt-sig="" class="ContentPasted0" style="font-size: 14.6667px; margin: 0px;">Joseph Frimpong</span></font></div><div style="margin: 0px; background-color: white; color: rgb(33, 33, 33); font-family: Calibri, sans-serif;" class=""><span style="font-size: 11pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; margin: 0px;" class=""><b data-lt-sig="" class="ContentPasted0">Graduate Research Assistant </b></span></div><div style="margin: 0px; background-color: white; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" class="ContentPasted0" style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; margin: 0px;">Department of Chemistry</span></div><div style="margin: 0px; background-color: white; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" class="ContentPasted0" style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; margin: 0px;">Wayne State University</span></div></div></div><br class=""></div><div class="elementToProof" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;" class=""><br class=""></div><div id="Signature" data-lt-sig-active="" class=""><div class=""><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33);" class=""><font face="Calibri, Helvetica, sans-serif" class=""><span data-lt-sig="" style="font-size: 14.6667px;" class="">-----------------------------------------</span></font></div><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33);" class=""><font face="Calibri, Helvetica, sans-serif" class=""><span data-lt-sig="" style="font-size: 14.6667px;" class="">Joseph Frimpong</span></font></div><div style="margin: 0px; background-color: white; font-size: 15px; text-align: start; color: rgb(33, 33, 33); font-family: Calibri, sans-serif;" class=""><span style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class=""><b data-lt-sig="" class="">Graduate Research Assistant </b></span></div><div style="margin: 0px; background-color: white; font-size: 15px; text-align: start; color: rgb(33, 33, 33); font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class="">Liu's Group</span></div><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class="">Department of Chemistry</span></div><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class="">Wayne State University</span></div><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class="">5101 Cass Ave, Detroit, MI 48202</span></div><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span data-lt-sig="" style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class="">Phone: (313) 577-0552</span></div><div style="margin: 0px; background-color: white; text-align: start; color: rgb(33, 33, 33); font-size: 11pt; font-family: Calibri, sans-serif;" class=""><span style="margin: 0px; font-size: 10pt;" class=""><a href="https://liugroupwsu.weebly.com/" style="margin: 0px;" class=""><span data-lt-sig="" style="margin: 0px; font-size: 11pt; font-family: Calibri, Helvetica, sans-serif;" class="">https://liugroupwsu.weebly.com/</span></a></span></div></div></div></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">The Quantum ESPRESSO community stands by the Ukrainian</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">people and expresses its concerns about the devastating</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">effects that the Russian military offensive has on their</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">country and on the free and peaceful scientific, cultural,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">and economic cooperation amongst peoples</span><br style="caret-color: rgb(0, 0, 0); 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text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Quantum ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">www.max-centre.eu</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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