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wien2k:電場勾配 [2020/03/31 20:52] koudai [注意] |
wien2k:電場勾配 [2020/03/31 21:02] koudai [例:CaGa4] |
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- | 電荷の収束を厳し目にして、通常のSCF計算を実行します | + | 収束を厳し目にして、通常のSCF計算を実行します |
< | < | ||
- | $ init_lapw -b -numk 1000 -rkmax 7.5 | + | $ init_lapw -b -numk 3000 -rkmax 7.5 |
- | $ run_lapw -ec 0.00001 -cc 0.00001 -i 100 -p | + | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p |
</ | </ | ||