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In anything, there may be discrepancies in the cp.x code, which uses Hartree a.u. (e=1 in those units). SB<br>
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<div>On 15 Feb 2023, at 09:45, Lorenzo Bastonero <lbastone@uni-bremen.de> wrote:</div>
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Dear Joseph,
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<div>In Ry a.u. the electric charge is sqrt(2), thus the units are correct.</div>
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<div>Best,</div>
<div>Lorenzo</div>
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<div>********************************</div>
<div>Lorenzo Bastonero</div>
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<div>PhD Student</div>
<div>U Bremen Excellence Chair,<br>
Bremen Center for Computational Materials Science,<br>
and MAPEX Center for Materials and Processes</div>
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<div>University of Bremen</div>
<div>Faculty of Production Engineering</div>
<div>TAB-Building, Room 3.32</div>
<div>Am Fallturm 1</div>
<div>28359 Bremen, DE</div>
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<a href="http://www.hmi.uni-bremen.de/">http://www.hmi.uni-bremen.de/</a></div>
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<div>Il giorno 14 feb 2023, alle ore 23:43, Joseph Frimpong <<a href="mailto:gy1906@wayne.edu">gy1906@wayne.edu</a>> ha scritto:</div>
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Dear Users and Developers,</div>
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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 $QEDIR/PW/src/extfield.f90.</span></div>
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<span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px;"><b class="ContentPasted0">Reading the input file description online:<span class="ContentPasted0"> </span></b>under “efield”, says in Ry a.u.; </span><span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px;">1
a.u. = 36.3609*10^10 V/m</span></div>
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We know E-field in a.u. is 5.14220674763(78)×10^11 V<span class="ContentPasted0" style="font-family: "Cambria Math", serif, serif, EmojiFont; margin: 0px;">⋅</span>m−1 from<span class="ContentPasted0" style="margin: 0px;"> </span><a href="https://en.wikipedia.org/wiki/Hartree_atomic_units" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" data-safelink="true" data-linkindex="1" class="ContentPasted0" style="margin: 0px; color: rgb(5, 99, 193); text-decoration: underline;">https://en.wikipedia.org/wiki/Hartree_atomic_units</a>;
w<span class="ContentPasted0" style="font-family: Calibri, sans-serif, serif, EmojiFont; margin: 0px;">hich means in Ry a.u., it should be 51.422/2 = 25.711, but the 36.3609 is actually 51.422/sqrt(2).</span></div>
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<b class="ContentPasted0">In the source code:</b><span class="ContentPasted0"> </span>$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>
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<div style="margin: 0in; background-color: rgb(255, 255, 255);">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>
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Thanks for your time.</div>
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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;">
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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;">
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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;">
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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;">
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_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br>
users mailing list users@lists.quantum-espresso.org<br>
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<div style="margin: 0px;"><font class="Apple-style-span"><span style="font-size: 12px;">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;">http://stefano.baroni.me</a><span style="font-size: 12px;"> </span></font></div>
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