vasp-自旋轨道耦合（SOC）计算步骤

在VASP中执行自旋轨道耦合（SOC）计算，具体的计算步骤如下：

1. 结构优化获取CONTCAR文件
2. 自洽计算（collinear normal VASP calculations）获取CHGCAR文件。
3. 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
  
2.
  #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 = x y z    ! local magnetic moment in x,y,z
  SAXIS =  0 0 1    ! quantisation axis parallel to z
  NBANDS  = 2 * number of bands of collinear run
  GGA_COMPAT = .FALSE

For slabs, magnetic systems and insulating systems
  #Mixer
  AMIX      = 0.2
  BMIX      = 0.00001
  AMIX_MAG  = 0.8
  BMIX_MAG  = 0.00001