wien2k:tb-mbj交換ポテンシャル
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wien2k:tb-mbj交換ポテンシャル [2020/07/06 14:26] koudai [収束しない場合] |
wien2k:tb-mbj交換ポテンシャル [2021/06/27 22:04] (current) |
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| $ init_mbj_lapw | $ init_mbj_lapw | ||
| </ | </ | ||
| - | - 一度だけSCF計算を再実行する< | + | - 一度だけSCF計算を再実行し、ブロイデン法の履歴を削除する< |
| $ run_lapw -p -i 1 -NI | $ run_lapw -p -i 1 -NI | ||
| - | </ | ||
| - | - ブロイデン法の履歴を削除し、mBJの設定を完了させる< | ||
| $ rm *.broyd* | $ rm *.broyd* | ||
| + | </ | ||
| + | - mBJの設定を完了させる< | ||
| $ init_mbj_lapw | $ init_mbj_lapw | ||
| </ | </ | ||
wien2k/tb-mbj交換ポテンシャル.1594013186.txt.gz · Last modified: 2021/06/27 22:01 (external edit)
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