265334
From: users on behalf of Paolo
Giannozzi
Sent: Wednesday, July 20, 2022 10:24:31 PM
To: Quantum ESPRESSO users Forum; Daniel B. Straus
Subject: Re: [QE-users] Reference for LSDA as used in quantum espresso?
On 20/07/2022 22:04, Daniel B. Straus wrote:
>
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
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= S
