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<p>Dear Daniel,</p>
<p><br>
</p>
<p><span lang="en-US"><font size="2" face="Calibri,sans-serif" style="font-family:Calibri,sans-serif,serif,"EmojiFont""><span style="font-size:11pt">> ...I can’t find any references or documentation for how the LSDA can be implemented within the PBE functional</span></font></span><br>
</p>
<p><br>
</p>
<p><span style="font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">This is
</span><span dir="ltr" style="left:597.929px; top:220.304px; font-size:14.9667px; font-family:serif"><span style="font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">a
</span><span style="font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">spin-</span></span><span dir="ltr" style="left:175.741px; top:238.596px; font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">polarized generalized
gradient approximation, check Eqs. (1)-(3) in this paper:</span><br>
</p>
<p><span dir="ltr" style="left:359.933px; top:137.544px; font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">Andrea Dal Corso and Stefano de Gironcoli</span><span style="font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">,
Phys. Rev. B </span><b><span style="font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">62</span></b><span style="font-size:11pt; font-family:Arial,Helvetica,sans-serif; color:rgb(0,0,0)">, 273 (2000)</span></p>
<p><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.273" class="x_OWAAutoLink" id="LPlnk760031">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.273</a></p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Wednesday, July 20, 2022 10:24:31 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum; Daniel B. Straus<br>
<b>Subject:</b> Re: [QE-users] Reference for LSDA as used in quantum espresso?</font>
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<div class="PlainText">On 20/07/2022 22:04, Daniel B. Straus wrote:<br>
<br>
> If I do a spin-polarized scalar-relativistic LSDA calculation (nspin = <br>
> 2, noncolin = .FALSE., lspinorb = .FALSE.), what functional is actually <br>
> being used if I am using PBE pseudopotentials? Is it still PBE?<br>
<br>
it uses the spin-polarized version of PBE<br>
<br>
Paolo<br>
<br>
<br>
> Looking at the output file, it seems to be PBE (the output lists <br>
> Exchange-correlation= SLA PW PBX PBCs), but I can’t find any references <br>
> or documentation for how the LSDA can be implemented within the PBE <br>
> functional. I only find references indicating that LSDA is its own <br>
> functional that doesn’t use the GGA.<br>
> <br>
> What paper should I reference for the LSDA as implemented in QE?<br>
> <br>
> Thank you,<br>
> <br>
> Daniel<br>
> <br>
> Daniel Straus<br>
> <br>
> Postdoctoral Research Associate<br>
> <br>
> Department of Chemistry<br>
> <br>
> Princeton University<br>
> <br>
> Frick Laboratory A09<br>
> <br>
> Princeton, NJ 08544<br>
> <br>
> dstraus@princeton.edu <<a href="mailto:dstraus@princeton.edu">mailto:dstraus@princeton.edu</a>><br>
> <br>
> <br>
> _______________________________________________<br>
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<br>
-- <br>
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>
_______________________________________________<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 (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
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