wien2k:scf計算
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wien2k:scf計算 [2020/03/20 16:16] koudai [計算の設定の初期化] |
wien2k:scf計算 [2020/03/27 11:40] koudai [k点数の変更] |
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| < | < | ||
| - | $ run_lapw -cc 0.00001 -ec 0.00001 -i 100 | + | $ run_lapw -cc 0.0001 -ec 0.00001 -i 100 |
| </ | </ | ||
| Line 221: | Line 221: | ||
| </ | </ | ||
| - | 再び計算を実行するには | + | 再び計算を実行するには、オプション-NIをつけて run_lapw を実行します。 |
| < | < | ||
| - | $ rm *.broyd* | + | $ run_lapw -cc 0.0001 -ec 0.00001 |
| - | $ run_lapw -ec 0.00001 -cc 0.0001 | + | |
| </ | </ | ||
wien2k/scf計算.txt · Last modified: 2023/04/23 19:47 by koudai
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