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Dear Users and Developers,</p>
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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 style="margin:0px;background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted0">at $QEDIR/PW/src/extfield.f90.</span></p>
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<span style="font-family:Calibri, sans-serif, serif, EmojiFont;margin:0px" class="ContentPasted0"><b class="ContentPasted0">Reading the input file description online:<span class="ContentPasted0"> </span></b>under “efield”, says in Ry a.u.; </span><span style="font-family:Calibri, sans-serif, serif, EmojiFont;margin:0px" class="ContentPasted0">1
a.u. = 36.3609*10^10 V/m</span></p>
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We know E-field in a.u. is 5.14220674763(78)×10^11 V<span style="font-family:"Cambria Math", serif, serif, EmojiFont;margin:0px" class="ContentPasted0">⋅</span>m−1 from<span style="margin:0px" class="ContentPasted0"> </span><a href="https://en.wikipedia.org/wiki/Hartree_atomic_units" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" data-safelink="true" data-linkindex="1" style="margin:0px;color:rgb(5, 99, 193);text-decoration:underline" class="ContentPasted0">https://en.wikipedia.org/wiki/Hartree_atomic_units</a>;
w<span style="font-family:Calibri, sans-serif, serif, EmojiFont;margin:0px" class="ContentPasted0">hich means in Ry a.u., it should be 51.422/2 = 25.711, but the 36.3609 is actually 51.422/sqrt(2).</span></p>
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<b class="ContentPasted0">In the source code:</b><span class="ContentPasted0"> </span>$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.</p>
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Which one is correct? <span style="font-family:Calibri, sans-serif, serif, EmojiFont;margin:0px;color:rgb(36, 36, 36)" class="ContentPasted0">Can someone please resolve this confusion?</span></p>
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Thanks for your time.</div>
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