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Hello again,<br>
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I checked , and found the work of Tromach et al., <a title="Link to landing page via DOI" href="https://doi.org/10.1039/C9CP02455G" id="LPlnk657498">
https://doi.org/10.1039/C9CP02455G</a> / .<br>
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Authors constructed D3 enhanced PAW potentials for some superheavy elements, but only in VASP POTCAR format (see
<a href="http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip" id="LPlnk345683">
http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip</a> ) . </div>
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Is there a viable way to convert POTCAR files into format suitable for Quantum Espresson ?</div>
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Best, Miro<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Od:</b> users <users-bounces@lists.quantum-espresso.org> v mene používateľa Lorenzo Paulatto <paulatz@gmail.com><br>
<b>Odoslané:</b> nedeľa 5. júla 2020 16:35<br>
<b>Komu:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Predmet:</b> Re: [QE-users] pseudopotentials up to Z=118 ?</font>
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<div class="PlainText">Hello,<br>
you can find some pseudopotentials for some heavier elements by <br>
selecting another library in the left column of the web page.<br>
A part from that, building pseudpotentials for these heavy elements is a <br>
very difficult task. I doubt that anybody will tackle it (especially for <br>
the non-existing elements) without a strong return (money, publications <br>
or at least glory)<br>
<br>
cheers<br>
<br>
On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:<br>
> Dear all,<br>
> <br>
> I checked the available pseudopotentials at <br>
> <a href="http://www.quantum-espresso.org/pseudopotentials">http://www.quantum-espresso.org/pseudopotentials</a> and I wonder if there
<br>
> would be fully relativistic PP up to Z=118 (currently these are up to Z=94).<br>
> <br>
> Miro<br>
> <br>
> _______________________________________________<br>
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> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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