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心有秦天玥新蟲 (正式寫手)
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[求助]
磁各向異性 已有1人參與
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誰有用castep算過磁各向異性 |
木蟲 (正式寫手)
newbie
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try ELK https://elk.sourceforge.io/ Magnetism • Spin polarised calculations performed in the most general way: only (n(r); m(r)) and (vs(r); Bs(r)) are referred to in the code • Spin symmetry broken by infinitesimal external fields • Spin-orbit coupling (SOC) included in second-variational scheme • Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields • Fixed spin-moment calculations (with SOC and NCM) • Fixed tensor moment calculations (experimental) • Spin-spirals for any q-vector • Spin polarised cores • Automatic determination of the magnetic anisotropy energy (MAE) • Classical contribution of the spin and orbital dipole interaction can be added to the Kohn-Sham magnetic field |
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