vasp計(jì)算aggas2能帶及態(tài)密度及光學(xué)性質(zhì)-資料下載頁(yè)
2025-08-21 13:18本頁(yè)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(dòng)態(tài)倍頻系數(shù)計(jì)算 運(yùn)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(shí)驗(yàn)帶隙1 起始能帶26 終止能帶T 為True時(shí)表示要計(jì)算動(dòng)態(tài)倍頻系數(shù)10 考察動(dòng)態(tài)倍頻系數(shù)時(shí)的能量范圍500 格點(diǎn)數(shù)1 4 倍頻系數(shù)分量d14
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