[Wien] calculation of orbital energy

[Hiroki Takahashi]

Dear Wien2k users:

I am trying to calculate the orbital energy by the difference
of total energy before or after introducing one core electron.
Though O1s orbital energies(about 39 Ry) of NiO and MgO are
in good agreement with experiment, O1s orbital energies of TiO2
and Fe3O4 become very large value(135 Ry and 312 Ry, respectively). 

I think that my calculation of total energy is not correct. I
wonder if somebody tell me how to calculate the total energy
in this situation.


Best regards,
Hiroki Takahashi

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Hiroki Takahashi
hiroki_takahashi at mitsui-kinzoku.co.jp
Mitsui Mining & Smelting Co., Ltd.
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