On 20/07/2022 22:04, Daniel B. Straus wrote:
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?
it uses the spin-polarized version of PBE
Paolo
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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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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