Dear Peter: Thanks for your clarification. My confusion get resolved by your answer. But I got another question. Actually, the reason why I want to calculated the semi core dos is to get the total occupation number of a specific atom. In my calculation, as you can see in the output I pasted, the valence electron in the sphere is 6.9038. When I checked the .outputtup file, I found the corresponding atom's dos integral is also around this value. As I expected, the electron density in the interstitial space should also be taken into account. This obviously can't solve my problem. Could you please give me any suggestions to figure out the occupation number of a specific atom in the supercell?
Wenhao
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