[Wien] A question about Al-L2,3 ELNES edge
lu wei
weilu7910 at yahoo.com.cn
Fri Sep 22 03:19:32 CEST 2006
Dear All;
I want to simulate Al atom L2,3 edge ELNES. Since L2,3 edge corresponde to 2p->3d transition. To consider core hole effect, I have to reduce one electron from Al 2p state (one Al in supercell). Am I right?
However, when we use the recommed energy -6 Ry to seperate core state, 2p state does not include in the core state ( I did not find 2p state in case.inc ). So how can I resolve this problem?
Thank you in advance !
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Mp3疯狂搜-新歌热歌高速下
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