VASPfans 发表于 2022-4-18 20:18:16

关于用VASP计算能带（SOC）相关

您好，在查阅文献发现中发现我所计算的材料在计算能带时需要加SOC，同时在materialsproject看到它的磁矩为0,所以我计算的步骤就是先进行优化，然后先进行非SOC的能带计算，然后进行SOC的能带计算（读取前一步的电荷密度），在INCAR里添加（LSORBIT=.T ICHARG=11LMAXMIN=4）同时使用vasp_ncl进行计算就可以了吗？
谢谢大佬答复...

vaspkit 发表于 2022-4-20 22:07:10

! SOC calc (vasp_ncl)
ISPIN = 2
ISYM = -1
LSORBIT = .TRUE.
LNONCOLLINEAR = .TRUE.
GGA_COMPAT= .FALSE.
SAXIS = 0 0 1 ! quantization axis
LORBMOM = .TRUE.
! (case 1) SOC calc using vasp_ncl after non-SOC (but spin-polarized) calc using vasp_std (i.e. use non-SOC orbitals as initial guess)
ISTART = 1
ICHARG = 11
NBANDS = 100 ! (NBANDS in non-SOC run) x 2. see OUTCAR in non-SOC run. (not INCAR because NBANDS can be changed by vasp run)
! (case 2) SOC calc without initial orbitals
ICHARG = 2 ! set ICHARG=2 to use MAGMOM
MAGMOM = 15*0.0 ! spinor, 5 atoms.

VASPfans 发表于 2022-4-21 11:09:16

vaspkit 发表于 2022-4-20 22:07
! SOC calc (vasp_ncl)
ISPIN = 2
ISYM = -1


谢谢老师:lol
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