quantumespresso:respack
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| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
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quantumespresso:respack [2020/09/19 20:00] koudai [計算の収束] |
quantumespresso:respack [2020/09/19 20:01] koudai [計算の収束] |
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| 分極関数の計算で収束させなければならないパラメータは次の3つです | 分極関数の計算で収束させなければならないパラメータは次の3つです | ||
| - | * k点数 | + | * k点数（SCF計算） |
| * N_CALC_BAND ... バンドの数 | * N_CALC_BAND ... バンドの数 | ||
| * Ecut_for_eps ... 分極関数のカットオフ (Ry) | * Ecut_for_eps ... 分極関数のカットオフ (Ry) | ||
quantumespresso/respack.txt · Last modified: 2024/02/03 18:42 by koudai
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