This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
wien2k:電場勾配 [2020/03/31 20:33] koudai [例:CaGa4] |
wien2k:電場勾配 [2020/03/31 20:40] koudai [電場勾配] |
||
---|---|---|---|
Line 47: | Line 47: | ||
< | < | ||
$ init_lapw -b -numk 1000 -rkmax 7.5 | $ init_lapw -b -numk 1000 -rkmax 7.5 | ||
- | $ run_lapw -cc 0.00001 -ec 0.00001 -i 100 -p | + | $ run_lapw -ec 0.00001 -cc 0.00001 -i 100 -p |
</ | </ | ||
Line 74: | Line 74: | ||
: | : | ||
</ | </ | ||
- | が1番目の原子のEFG計算の結果です。 | + | が1番目(今の例ではCa)の原子のEFG計算の結果です。 |
===== 電場勾配 ===== | ===== 電場勾配 ===== |