MAGMOM VASP : VASP calculation of spin-polarized fcc Ni
17 Sep 2024 —
... Vasp keyword magmom.
The default is 1. for each atom when spin polarization is enabled (with ispin=2). > > Eric > > From: ase-users-bounces .... 0.
A single k point in the calculation is sufficient. Calculation.
By using the initial ferromagnetic initialization of MAGMOM = .... INCAR.
general: SYSTEM = fcc Ni ISTART = 0 ICHARG = 2 ENCUT = 270 ISMEAR = 1 SIGMA = 0.2 LORBIT = 11 spin: ISPIN = 2 MAGMOM = 1.. MAGMOM 的设定 · 首先：MAGMOM是一个实数的排列（real array） · 其次：注意红色框框中的部分。默认值是，原子的个数乘以1.0，也就是原子个数在前面，MAGMOM的值 .... Examples:: >>> path = 'analysis/vasp/files/magnetic/standard' >>> calc ... magmom=magmom) a.coord = np.dot(inv, coord) a.forces = forces atoms.append(a) ....