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SCM - Output - Band gap,紧接往上即是电子的占据方式,例如:
The energies below are in Hartree. band min max occupation 121 -0.78694 -0.78694 2.00000 122 -0.78604 -0.78604 2.00000 123 -0.76297 -0.76297 2.00000 124 -0.75450 -0.75450 2.00000 125 -0.74765 -0.74765 2.00000 126 -0.73756 -0.73756 2.00000 127 -0.69232 -0.69232 2.00000 128 -0.67963 -0.67963 2.00000 129 -0.67130 -0.67130 2.00000 省略... 199 -0.24417 -0.24417 2.00000 200 -0.24225 -0.24225 2.00000 201 -0.24050 -0.24050 2.00000 202 -0.23762 -0.23762 2.00000 203 -0.23337 -0.23337 2.00000 204 -0.22989 -0.22989 2.00000 205 -0.22579 -0.22579 2.00000 206 -0.21754 -0.21754 2.00000 207 -0.21684 -0.21684 2.00000 208 -0.21404 -0.21404 2.00000 209 -0.20779 -0.20779 2.00000 210 -0.20116 -0.20116 2.00000 211 -0.20025 -0.20025 2.00000 212 -0.19949 -0.19949 2.00000 213 -0.18227 -0.18227 1.72256 214 -0.18213 -0.18213 0.27744 215 -0.17043 -0.17043 0.00000 216 -0.15889 -0.15889 0.00000
212及其之前的能带(如果只计算γ点,则是能级)为满占据,213占据1.72256电子,214占据0.27744。