quantumespresso:構造緩和
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| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
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quantumespresso:構造緩和 [2021/07/08 21:36] koudai |
quantumespresso:構造緩和 [2021/07/08 21:44] koudai [格子定数の構造緩和] |
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| Line 108: | Line 108: | ||
| / | / | ||
| &cell | &cell | ||
| - | press_conv_thr = 0.2 | + | press_conv_thr = 0.1 |
| / | / | ||
| ATOMIC_SPECIES | ATOMIC_SPECIES | ||
| Line 120: | Line 120: | ||
| ^変数^初期値^説明^ | ^変数^初期値^説明^ | ||
| - | |press_conv_thr|0.5|構造緩和の各ステップで、単位胞に加わる力がこの値よりも小さくなったときに収束したと判断する| | + | |press_conv_thr|0.5 |
| 実行は次のようにします。 | 実行は次のようにします。 | ||
quantumespresso/構造緩和.txt · Last modified: 2024/03/30 23:58 by koudai
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