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<p class="MsoNormal">If I do a spin-polarized scalar-relativistic LSDA calculation (nspin = 2, noncolin = .FALSE., lspinorb = .FALSE.), what functional is actually being used if I am using PBE pseudopotentials? Is it still PBE?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Looking at the output file, it seems to be PBE (the output lists Exchange-correlation= SLA PW PBX PBCs), but I can’t find any references or documentation for how the LSDA can be implemented within the PBE functional. I only find references
indicating that LSDA is its own functional that doesn’t use the GGA. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">What paper should I reference for the LSDA as implemented in QE?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you,<o:p></o:p></p>
<p class="MsoNormal">Daniel<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Postdoctoral Research Associate<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Princeton University<o:p></o:p></p>
<p class="MsoNormal">Frick Laboratory A09<o:p></o:p></p>
<p class="MsoNormal">Princeton, NJ 08544<o:p></o:p></p>
<p class="MsoNormal"><a href="mailto:dstraus@princeton.edu"><span style="color:#0563C1">dstraus@princeton.edu</span></a><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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