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wien2k:電場勾配 [2020/04/02 13:33] koudai [例:α-CaAlF5] |
wien2k:電場勾配 [2020/04/02 13:34] koudai |
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* https:// | * https:// | ||
+ | ===== SCF計算 ===== | ||
- 内部構造最適化を行います< | - 内部構造最適化を行います< | ||
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</ | </ | ||
- 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< | ||
- | $ init_lapw -b -numk 20000 -rkmax 7.5 -lvns 5 | + | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p -NI |
- | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p | + | |
</ | </ | ||