在VASP中执行自旋轨道耦合(SOC)计算,具体的计算步骤如下:
- 结构优化获取CONTCAR文件
- 自洽计算(collinear normal VASP calculations)获取CHGCAR文件。
- 能带结构计算,在此步骤中,将KPOINTS改为高对称点,读取步骤2中的CHGCAR文件。
SOC主要参数:
1.
#SOC
LSORBIT = .TRUE.
ISYM = -1
ICHARG = 11 ! non selfconsistent run, read CHGCAR
LMAXMIX = 4 ! for d-elements increase LMAXMIX to 4, f-elements: LMAXMIX = 6
MAGMOM = 0 0 total_magnetic_moment ! local magnetic moment parallel to SAXIS
SAXIS = x y z ! quantization axis parallel to vector (x,y,z)
NBANDS = 2 * number of bands of collinear run
GGA_COMPAT = .FALSE