My Community

Hi, everyone
I would like to compare the orbital energies of different atoms. Is it feasible to compare directly the atomic eigenvalues through calculating a single atom? Or any other way to realize this aim?
Thanks.
<span class='smallblacktext'>[ Edited ]</span>

I believe you just need to look at the part about isolated atoms in the manual. I have tried this, but I did not look at the orbital energies. In this case, the energy cut-off should be high enough to see the narrow peaks in DOS of an isolated atom.

Thanks for your reply. The problem with which I am concerned is the reference point for the orbital energies. Whether the orbital energies for different atoms can be compared, or using other method to do so?

I calculated the orbital energies for a single atom; meanwhile calculated the property of 'total local potential'. Just as the work function, the orbial energies was obtained with respect to the vacuum level. But, I am not sure that this process is reasonable for obtaining the meaningful atomic orbital energies in vasp. Can anyone share your opinion on this question?
Thanks

I agree with riche^^^this seems like the reasonable thing to do.