vasp計算aggas2能帶及態(tài)密度及光學(xué)性質(zhì)-資料下載頁
2025-08-21 13:18本頁面
【正文】 ) SHG (real part)= and (imag part) (pm/V) d( 1, 6) SHG (real part)= and (imag part) (pm/V) d( 2, 1) SHG (real part)= and (imag part) (pm/V) d( 2, 2) SHG (real part)= and (imag part) (pm/V) d( 2, 3) SHG (real part)= and (imag part) (pm/V) d( 2, 4) SHG (real part)= and (imag part) (pm/V) d( 2, 5) SHG (real part)= and (imag part) (pm/V) d( 2, 6) SHG (real part)= and (imag part) (pm/V) d( 3, 1) SHG (real part)= and (imag part) (pm/V) d( 3, 2) SHG (real part)= and (imag part) (pm/V) d( 3, 3) SHG (real part)= and (imag part) (pm/V) d( 3, 4) SHG (real part)= and (imag part) (pm/V) d( 3, 5) SHG (real part)= and (imag part) (pm/V) d( 3, 6) SHG (real part)= and (imag part) (pm/V)由上可得最大倍頻系數(shù)為d（）動態(tài)倍頻系數(shù)計算 運行vasp需要輸入以下數(shù)據(jù)momentum_matrix 存放躍遷矩陣元的文件名 單胞體積 實驗帶隙1 起始能帶26 終止能帶T 為True時表示要計算動態(tài)倍頻系數(shù)10 考察動態(tài)倍頻系數(shù)時的能量范圍500 格點數(shù)1 4 倍頻系數(shù)分量d14
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