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 13:34] koudai |
wien2k:電場勾配 [2020/04/02 13:38] koudai [SCF計算] |
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| - 内部構造最適化を行います< | - 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 -cc 0.001 -ec 0.0001 -fc 0.5 -i 100 -p -min | + | $ 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< | ||
wien2k/電場勾配.txt · Last modified: 2021/06/27 22:04 (external edit)
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