LSORBIT VASP : Validity of perturbative methods to treat the spin–orbit interaction

23 Sep 2024 —

For SOC calculations LSORBIT tag works fine, but this tag will not work with the normal vasp setting in the makefile.. LSORBIT = .FALSE. ! LNONCOLLINEAR = .FALSE.

! ICHARG = 2 ! set ... VASP VASPKIT. 最近回复. Flipped: 请问在计算二维材料的线性光学性质 ....

Right: VASP calculations, i.e. the dashed line is obtained from equation (14), with a Fermi–Dirac smearing of kT = 50 meV. Table 4. MAE values ....

我在用vasp计算能带结构时考虑旋轨耦合效应。以下是我的输入文件，但是它一上去就掉下来，当我去除关键词“LSORBIT=.T.”和“SAXIS=0 0 1”后，它计算正常 ....