LSORBIT

LSORBIT : LNONCOLLINEAR tag

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Check if the calculations is spin-orbit, LSORBIT=T. modify_grid(chg_set=0, multiply_volume=True, final_grid=[50, 50, 50], write_file=True, .... Next: LSORBIT tag Up: Non-collinear calculations and spin Previous: Non-collinear calculations and spin Contents. LNONCOLLINEAR tag.

Supported only by VASP .... The flags in the INCAR file are set a follows: • First try: ENCUT= 520, EDIFF = 10−8, ISMEAR = 0, SIGMA = 0.02, NELM = 999, LSORBIT = True, LNONCOLLINEAR.. LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = T aspherical Exc in radial PAW .... 我在用vasp计算能带结构时考虑旋轨耦合效应。以下是我的输入文件，但是它一上去就掉下来，当我去除关键词“LSORBIT=.T.”和“SAXIS=0 0 1”后，它计算正常 ....

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