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 [2020/07/02 18:52] koudai 作成 |
wien2k:tb-mbj交換ポテンシャル [2020/07/02 18:53] koudai [計算方法] |
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| 0.5 | 0.5 | ||
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| - | * $\bar{g}$の定義や$A$, | ||
| - | * 特に設定がなければcは元のTB-mBJの論文に出てくる値[[http:// | ||
| - | - | ||
| - | |||
| - | - [Utils. >> init_mbj_lapw] 二回クリックしたらダメになるので注意 | ||
| - | - [Execution >> run SCF] -> [Remove the files case.broyd[1|2]] | ||
| - | - [Execution >> run SCF] It-numberを1にして[Start SCF cycle] | ||
| - | - [Utils. >> init_mbj_lapw] -> [Remove the files case.broyd[1|2]] | ||
| - | - [Utils. >> init_mbj_lapw]を再びクリック | ||
| - | - [Files >> input_files]から// | ||
| - | * 例えば$A=−0.012$, | ||
| - | -0.012 | ||
| - | 1.023 | ||
| - | 0.5 | ||
| - | </ | ||
| * $\bar{g}$の定義や$A$, | * $\bar{g}$の定義や$A$, | ||
| * 特に設定がなければcは元のTB-mBJの論文に出てくる値[[http:// | * 特に設定がなければcは元のTB-mBJの論文に出てくる値[[http:// | ||
wien2k/tb-mbj交換ポテンシャル.txt · Last modified: 2021/06/27 22:04 (external edit)
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