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cite="mid:CAE7kQ+whXrjfibe+Z0SkK4JP=d7HrQkttCQHy2GwVZx91xgVhg@mail.gmail.com">
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<div><b><u>What I did:</u></b></div>
<div>1) scf with pw.x</div>
<div>2) <a href="http://pp.in" moz-do-not-send="true">pp.in</a>
with pp.x</div>
<div>3) using a code to find the planar average electrostatic
potential in the z (vacuum) direction. As I could not figure
out how to use the average.x tool.</div>
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Which code, and what is wrong with average.x in your case?<br>
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<div>4) identify the vacuum potential, which in my case is not
zero (should be zero as written in literature <a
href="https://doi.org/10.1016/j.ijhydene.2022.09.249"
moz-do-not-send="true" class="moz-txt-link-freetext">https://doi.org/10.1016/j.ijhydene.2022.09.249</a>).</div>
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<p>It is not zero, it is taken to be zero, that's the entire point
of this calculation: to find the zero.<br>
</p>
<p>More specifically, when you do a calculation in periodic boundary
conditions, you set the zero so that the average of the local
potentials is zero, which is not the same as setting the vacuum
(i.e. infinite distance) potential to zero.<br>
</p>
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<div>all the files are attached. </div>
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<div><b><u>My question is that:</u></b></div>
<div>1) is my method correct ?</div>
<div>2) if yes then why is the vacuum potential non zero? What
can I do to make it zero ?</div>
<div>3) I am trying to find the vacuum potential so that I can
calculate work function and vbm cbm values with respect to
vacuum potential for photocatalytic application.</div>
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<p>You found it, that is your zero</p>
<p>hth<br>
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<p><br>
</p>
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<div>Kindly help me. I have been stuck at this for a long
time.</div>
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<div><a
href="https://drive.google.com/drive/folders/1knK2PNlKFH26ri84sLJGKM2LVRN789BC?usp=sharing"
moz-do-not-send="true">google drive link</a> . I have
attached all the files in the google drive link. If you
can't read it I'll send in whichever manner needed.<br>
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<div>Ashley Cooper</div>
<div>Phd</div>
<div>Assam University Silchar</div>
<div>Assam, India</div>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
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- <a href="https://anharmonic.github.io/"
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