quantumespresso:respack
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quantumespresso:respack [2020/09/19 19:23] koudai [計算の収束] |
quantumespresso:respack [2020/09/19 19:30] koudai [計算の収束] |
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| 最初は次の値を使用します | 最初は次の値を使用します | ||
| - | * k点数 ... SCF計算で全エネルギーを収束させたもの | + | * k点数 ... ワニエでバンドが再現できる最低限の数 |
| * Ecut_for_eps ... 2, 3, 4 Ryあたりで計算して様子を見る | * Ecut_for_eps ... 2, 3, 4 Ryあたりで計算して様子を見る | ||
quantumespresso/respack.txt · Last modified: 2024/02/03 18:42 by koudai
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