wien2k:電場勾配
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| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
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wien2k:電場勾配 [2020/04/02 14:40] koudai [SCF計算] |
wien2k:電場勾配 [2020/04/02 15:02] koudai [SCF計算] |
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| ===== SCF計算 ===== | ===== SCF計算 ===== | ||
| - | - 内部構造最適化を行います< | + | - （任意）内部構造最適化を行います< |
| $ init_lapw -b -numk 1000 -rkmax 7.0 | $ init_lapw -b -numk 1000 -rkmax 7.0 | ||
| $ run_lapw -ec 0.0001 -cc 0.001 -fc 0.5 -i 100 -p -min | $ run_lapw -ec 0.0001 -cc 0.001 -fc 0.5 -i 100 -p -min | ||
wien2k/電場勾配.txt · Last modified: 2021/06/27 22:04 (external edit)
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