... LSORBIT = .TRUE. (Activate SOC) GGA_COMPAT = .FALSE. (Apply spherical cutoff on gradient field) ##VOSKOWN = 1 (Enhances the magnetic moments ....
the VASP manual under the "LSORBIT tag". In particular, first I do a collinear calculation and save the WAVECAR and CHGCAR files. Then I do a non- collinear ....
首先进行自旋极化计算(当然,如果体系没有磁矩,如Bi2Se3,初始磁矩取为零)。 然后进行非自洽SOC计算: ICHARG = 11. Spin orbit.
LSORBIT = .TRUE. SAXIS = 0 .... 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 .... Spin-orbit interaction switched on (LSORBIT=.TRUE.). For the second calculation, switch to in-plane magnetization by setting MAGMOM = 1.0 ....