tb_harrison 実行例
help出力 tb_harrison.py --help
Eigenvalues (Orbital Energies) [eV]: [-7.41543855 -6.26501218 -6.26501218 -6.15095065 -5.54400064 -3.85770665 -3.85770665 -3.84049144 -3.26664327 -2.3925 -1.68588784 -1.68588784 -0.7725 -0.70991442 -0.70991442 0.72150064 1.32852109 1.32852109 1.48164327 4.55938063] No. | Energy (eV) | Dominant components ------------------------------------------------------------------------ 1 | -7.4154 Ba(0.000,0.000,0.000)_dxy:+0.000 Ba(0.000,0.000,0.000)_dyz:-0.000 Ba(0.000,0.000,0.000)_dzx:-0.000 Ba(0.000,0.000,0.000)_dx2-y2:-0.000 Ba(0.000,0.000,0.000)_dz2:-0.219 N(0.000,0.000,0.800)_px:-0.000 N(0.000,0.000,0.800)_py:-0.000 N(0.000,0.000,0.800)_pz:+0.658 N(1.000,0.000,0.000)_px:+0.349 N(1.000,0.000,0.000)_py:-0.000 N(1.000,0.000,0.000)_pz:-0.091 N(-1.000,0.000,0.000)_px:-0.349 N(-1.000,0.000,0.000)_py:-0.000 N(-1.000,0.000,0.000)_pz:-0.091 N(0.000,1.000,0.000)_px:+0.000 N(0.000,1.000,0.000)_py:+0.349 N(0.000,1.000,0.000)_pz:-0.091 N(0.000,-1.000,0.000)_px:-0.000 N(0.000,-1.000,0.000)_py:-0.349 N(0.000,-1.000,0.000)_pz:-0.091 2 | -6.2650 Ba(0.000,0.000,0.000)_dxy:+0.000 Ba(0.000,0.000,0.000)_dyz:-0.001 Ba(0.000,0.000,0.000)_dzx:+0.346 Ba(0.000,0.000,0.000)_dx2-y2:+0.000 Ba(0.000,0.000,0.000)_dz2:+0.000 N(0.000,0.000,0.800)_px:+0.683 N(0.000,0.000,0.800)_py:-0.002 N(0.000,0.000,0.800)_pz:-0.000 N(1.000,0.000,0.000)_px:-0.230 N(1.000,0.000,0.000)_py:-0.001 N(1.000,0.000,0.000)_pz:+0.337 N(-1.000,0.000,0.000)_px:-0.230 N(-1.000,0.000,0.000)_py:-0.001 N(-1.000,0.000,0.000)_pz:-0.337 N(0.000,1.000,0.000)_px:+0.201 N(0.000,1.000,0.000)_py:+0.001 N(0.000,1.000,0.000)_pz:-0.001 N(0.000,-1.000,0.000)_px:+0.201 N(0.000,-1.000,0.000)_py:+0.001 N(0.000,-1.000,0.000)_pz:+0.001 3 | -6.2650 Ba(0.000,0.000,0.000)_dxy:+0.000 Ba(0.000,0.000,0.000)_dyz:+0.346 Ba(0.000,0.000,0.000)_dzx:+0.001 Ba(0.000,0.000,0.000)_dx2-y2:-0.000 Ba(0.000,0.000,0.000)_dz2:-0.000 N(0.000,0.000,0.800)_px:+0.002 N(0.000,0.000,0.800)_py:+0.683 N(0.000,0.000,0.800)_pz:+0.000 N(1.000,0.000,0.000)_px:-0.001 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| -5.5440 Ba(0.000,0.000,0.000)_dxy:+0.339 Ba(0.000,0.000,0.000)_dyz:+0.000 Ba(0.000,0.000,0.000)_dzx:+0.000 Ba(0.000,0.000,0.000)_dx2-y2:+0.000 Ba(0.000,0.000,0.000)_dz2:+0.000 N(0.000,0.000,0.800)_px:+0.000 N(0.000,0.000,0.800)_py:+0.000 N(0.000,0.000,0.800)_pz:+0.000 N(1.000,0.000,0.000)_px:+0.000 N(1.000,0.000,0.000)_py:+0.470 N(1.000,0.000,0.000)_pz:+0.000 N(-1.000,0.000,0.000)_px:+0.000 N(-1.000,0.000,0.000)_py:-0.470 N(-1.000,0.000,0.000)_pz:+0.000 N(0.000,1.000,0.000)_px:+0.470 N(0.000,1.000,0.000)_py:+0.000 N(0.000,1.000,0.000)_pz:+0.000 N(0.000,-1.000,0.000)_px:-0.470 N(0.000,-1.000,0.000)_py:+0.000 N(0.000,-1.000,0.000)_pz:+0.000 6 | -3.8577 Ba(0.000,0.000,0.000)_dxy:+0.000 Ba(0.000,0.000,0.000)_dyz:-0.000 Ba(0.000,0.000,0.000)_dzx:+0.219 Ba(0.000,0.000,0.000)_dx2-y2:+0.000 Ba(0.000,0.000,0.000)_dz2:+0.000 N(0.000,0.000,0.800)_px:+0.097 N(0.000,0.000,0.800)_py:-0.000 N(0.000,0.000,0.800)_pz:-0.000 N(1.000,0.000,0.000)_px:+0.319 N(1.000,0.000,0.000)_py:+0.001 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生成されたデータファイル
（データファイルが見つかりませんでした）
生成された画像一覧
（画像ファイルが見つかりませんでした）