wien2k:電場勾配
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wien2k:電場勾配 [2020/04/02 15:03] koudai [注意] |
wien2k:電場勾配 [2020/04/02 15:39] koudai [SCF計算] |
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| ===== SCF計算 ===== | ===== SCF計算 ===== | ||
| - | - （任意）内部構造最適化を行います< | ||
| - | $ init_lapw -b -numk 1000 -rkmax 7.0 | ||
| - | $ run_lapw -ec 0.0001 -cc 0.001 -fc 0.5 -i 100 -p -min | ||
| - | </ | ||
| - 収束を厳し目にして、SCF計算を再実行します< | - 収束を厳し目にして、SCF計算を再実行します< | ||
| - | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p -NI | + | $ init_lapw -b -numk 2000 -rkmax 7.0 |
| + | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p | ||
| </ | </ | ||
| - | * 構造最適化のフラグ-minをつけて厳しい収束条件にすると、いつまでたっても計算が終わらなくなります。 | ||
| ===== 計算結果 ===== | ===== 計算結果 ===== | ||
wien2k/電場勾配.txt · Last modified: 2021/06/27 22:04 (external edit)
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