The process of SOC calculation is described below. 1. First do the normal optimization 2.
Then make the normal DOS calculation. 3.
From there make the SOC .... by S Löffelsender · 2021 · Cited by 9 — While the color of metallic gold is a prominent and well-investigated example ... potentials from the VASP library. The defaults PAWs.
have 11 .... In order to do calculations including SOC in VASP you necessarily have to perform non-collinear calculations, no matter if your system is spin-polarised or not..
25 Sept 2023 — LSORBIT = True switches on spin-orbit coupling (SOC) [1] and automatically sets LNONCOLLINEAR = True. It requires using vasp_ncl..
LSORBIT = .FALSE. ! LNONCOLLINEAR = .FALSE. ! ICHARG = 2 ! set ICHARG=2 to use MAGMOM ! MAGMOM = 5*0.0 ! scalar, 5 atoms !! SOC calc ....