How do I calculate the atomic orbital energy using Vasp?

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zzhlax · #1 Post by **zzhlax** » Wed Jun 02, 2010 1:16 am

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.
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riche · #2 Post by **riche** » Wed Jun 02, 2010 9:21 am

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.

zzhlax · #3 Post by **zzhlax** » Wed Jun 02, 2010 2:52 pm

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?

zzhlax · #4 Post by **zzhlax** » Mon Jun 07, 2010 2:28 pm

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

panda · #5 Post by **panda** » Mon Jun 07, 2010 4:37 pm

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