Respected Prof. Blaha,

Thanks for your detailed explation. The method I followed in the core-EELS 
calculation is consistent with what you said, setting core hole, adding 
electrons to background charge, etc. However, if I simply remove one oxygen 2p 
electron and simply add one electron in Cu 3d orbit to simulate Cu-based HTSC 
oxides charge transfer insulators, is this method feasible in Wien2k ? 


Best wishes !


Yifan Ding (Ph.D candidate)


Institute of Physics, Chinese Academy of Sciences (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfding0...@foxmail.com
 
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