wien2k:電場勾配
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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 21:00] 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 1000 -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 |
| </ | </ | ||
wien2k/電場勾配.txt · Last modified: 2021/06/27 22:04 (external edit)
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