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Another approach is to calculate a dipole correction and apply a potential to your slab. You’re mileage may vary. You can read (and test) more here: <a href="https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/">https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/</a> (Courtesy
C. Wolf).
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<div>What is the composition of your system?</div>
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<div>Will DeBenedetti</div>
<div>Cornell University<br>
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<div id="AppleMailSignature" dir="ltr">Sent from my iPad</div>
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On May 13, 2019, at 7:54 AM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br>
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<div dir="ltr">Are you referring to H pseudopotentials with fractional charge, used to saturate bonds? They aren't "true" pseudopotentials actually. Some explanations here:
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<div> <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35407.html">
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35407.html</a></div>
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<div>Paolo<br>
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<div dir="ltr" class="gmail_attr">On Mon, May 13, 2019 at 11:26 AM Felix Mayr <<a href="mailto:felix.mayr@tum.de">felix.mayr@tum.de</a>> wrote:<br>
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Dear qe-users,<br>
<br>
I'm running slab calculations of polar surfaces and I am currently using <br>
some old pz-pseudopotentials ("recommended" in an old post on this list) <br>
with fractional charges for saturating the bottom layer of the slab <br>
together with the PSlibrary-PAW-potentials. While this approach is <br>
validated by the fact that it reproduces a reasonable electronic <br>
structure, I am still a little bugged by the fact that this PPs are <br>
basically just there and I can't reproduce them. A while ago, I tried <br>
creating some ld.x-input files but didn't figure out how to specify the <br>
fractional charges; however I successfully created some PPs for <br>
dSCF-bonding-energy-simulation. So: does anyone have a working <br>
(ld1.x)recipe for creating such PPs or has any hints on input-file <br>
generation?<br>
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Best Regards<br>
-- <br>
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Felix Mayr, B.Sc.<br>
research assistant<br>
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Technical University of Munich<br>
Department of Electrical and Computer Engineering<br>
Simulation of Nanosystems for Energy Conversion<br>
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Arcisstraße 21<br>
80333 Munich, Germany<br>
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email: <a href="mailto:felix.mayr@tum.de" target="_blank">felix.mayr@tum.de</a><br>
_______________________________________________<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<div dir="ltr"><span>_______________________________________________</span><br>
<span>Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)</span><br>
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