LSORBIT : pymatgen.analysis.topological package

23 Sep 2024 —

计算磁各向异性的推荐步骤是先计算线性磁矩以产生WA.VECAR和CHGCAR.文件，然后在INCAR中加入LSORBIT=.TRUE.、ICHARG=11或ICHARG=1、LMAXMIX=4、SAXIS= .... Please Note: Buyers are responsible for Import Duties, Taxes & Custom Charges. They are not included in the item price.

Payment. Payment to be done using PayPal .... Requires path to WAVECAR files with and without LSORBIT = .TRUE. Parameters: wf_noso – WAVECAR without spin-orbit coupling.

wf_so – WAVECAR with spin-orbit .... EDIFF = 1e-06 ICHARG = 2 ISMEAR = -5 ISTART = 0 LMAXMIX = 4 LORBIT = 11 LSORBIT = True LWAVE = False MAGMOM = 10000*0.0 NELM = 300 LREAL = AUTO.. ISPIN = 2 ISYM = -1 LSORBIT = .TRUE.

LNONCOLLINEAR = .TRUE. ICHARG = 2 NBANDS = 68 MAGMOM = 0 0 0 \ 0 0 0 \ 0.5 0 0 \ -0.25 -0.43301 0 \ -0.25 0.43301 0 ....