这里会显示出您选择的修订版和当前版本之间的差别。
后一修订版 | 前一修订版 | ||
adf:esroccproblem [2018/02/12 15:29] – 创建 liu.jun | adf:esroccproblem [2023/10/26 12:29] (当前版本) – liu.jun | ||
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行 1: | 行 1: | ||
- | ======*.logfile提示 ERROR DETECTED: NOCC numbers and total q-elec differ by more than 0.001. Fractional occupations? | + | ======*.logfile提示:ERROR DETECTED: NOCC numbers and total q-elec differ by more than 0.001. Fractional occupations? |
- | 可以检查一下电子占据方式是否正确,往往< | + | 可以检查一下电子占据方式是否正确,往往< |
+ | |||
+ | 如果是采用了Spin-Orbit计算,则请参考:[[adf: |