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wien2k:電場勾配 [2020/06/27 12:51] koudai [電場勾配] |
wien2k:電場勾配 [2020/07/04 17:14] koudai [SCF計算] |
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===== SCF計算 ===== | ===== SCF計算 ===== | ||
- | - 収束を厳し目にして、SCF計算を再実行します< | + | - SCF計算を実行します< |
$ init_lapw -b -numk 100 -rkmax 7.0 | $ init_lapw -b -numk 100 -rkmax 7.0 | ||
- | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p | + | $ run_lapw -ec 0.00001 -cc 0.0001 -i 100 -p |
</ | </ | ||
===== 計算結果 ===== | ===== 計算結果 ===== |