| 查看: 12123 | 回复: 28 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
xianglannihao铜虫 (小有名气)
|
[求助]
VASP计算HOMO,LUMO轨道 已有1人参与
|
||
| 考虑自旋极化，用VASP计算HOMO,LUMO轨道时，HOMO、LUMO轨道系数如何确定，也就是IBAND如何设置。 |
回复此楼» 猜你喜欢
球磨粉体时遇到了大的问题，请指教！
已经有11人回复
-
江汉大学解明教授课题组招博士研究生/博士后
已经有3人回复
|
????????? ?????????y??k ?c?????c?????????????? HOMO and LUMO ?L????y??k ?c???????c ??r??????M???? ??B ???I??]?? "HOMO" or "LUMO" (????]?????^?? molecule orbital) ????????????? VBM (valence band maximum) and CBM (conduction band minimum) ??r?? VBM and CBM ???????????? k ?c???? ???????? direct band gap & indirect band gap ????? ???ε??f ?ЙC???????????棬??? VBM (HOMO) & CBM (LUMO) ???? ?c????ЙC??????? HOMO & LUMO ????~ ??????? ??e????~ ????ЙC????~????????? k ???ЙC???????????棬????????е? k ???^??????c????? HOMO LUMO ?@????????? ??????????????Щ states ???? ???? ??Щ???? surface states ???~???? ??? occupancy ?????????????? |
20楼2014-10-27 19:05:57
2楼2014-10-07 20:15:28
 本帖仅楼主可见 |
3楼2014-10-07 20:16:54
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
xianglannihao: 金币+5, ★有帮助 2014-10-08 16:28:20
感谢参与，应助指数 +1
xianglannihao: 金币+5, ★有帮助 2014-10-08 16:28:20
|
???_ OUTCAR ??? E-fermi ????? ???????@???|?? spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.7459 1.00000 2 -18.5308 1.00000 ........ ........ ........ ........ ........ ........ band No. ?@???_??????? ?@? band number??band energy??band occupancy ???????? band??????????? 1.00000 ?]???????? band ???? 0.00000 ?????????????F 1.00000 ????? band ???? HOMO ????????????? LUMO ??????????????????? IBAND |
4楼2014-10-07 22:41:08