... VASP simulations? ISTART = 0 ; ICHARG=2 ENCUT = 500 ISMEAR = 1 ; SIGMA = 0.005 ISPIN = 2 ISIF =3 EDIFF = 1E-8 EDIFFG = -0.0001 NSW = 200 ....
Get help with VASP parameters from VASP wiki. class VaspDoc ... spin (int) – spin index for the desired wavefunction (only for ISPIN = 2, default = 0)..
ISPIN: Specifies spin polarization. 1-non spin polarized calculations, 2-spin polarized calculations (collinear).
Default: 1. MAGMON: Specifies .... 对于复杂体系来说，合理的初始值可以加快计算速度，并保持计算结果的正确性。但是对于一些简单的磁性体系，我们可以直接使用 ISPIN=2 , MAGMOM不必进行设置。.
ISPIN = 1 | 2. Default: ISPIN = 1. Description: ISPIN specifies spin polarization.
ISPIN=1: non-spin-polarized calculations are performed..