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?
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. What paper should I reference for the LSDA as implemented in QE? Thank you, Daniel Daniel Straus Postdoctoral Research Associate Department of Chemistry Princeton University Frick Laboratory A09 Princeton, NJ 08544 [email protected]<mailto:[email protected]>
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