Distinguish of the d and f orbitals in the pdos calculation

[jade panda]

Dear CP2K users,

I am just learning CP2K and try to calculate the PDOS of CrI3 using CP2K.8.1. In the second line of outfile (*.pdos), the 3d orbitals are divided into five (d-2, d-1, d0, d+1 and d+2), which is same to official website (https://www.cp2k.org/exercises:2018_uzh_cmest:pdos). I don't know which one of them is dxy, dxz, dyz, dx2-y2 or dz2? The same question is for f orbits.

I attach the the first few lines of *.pdos file here. Thanks for any suggestions!

[Krack Matthias (PSI)]

Hi

 

You may find the information about the assignment of orbital labels in textbooks or check Wikipedia:

https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table

 

M.

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[jade panda]

Hi matthias,

Thanks for your suggestion. I can find that the dz2 orbital is the same as the d0 orbital, but the dxz and dyz are formed by taking linear combinations of the d+1 and d−1 orbitals. It's similar for dx2-y2 and dxy. So I can't get the respective contribution of eg and t2g orbitals to the DOS. Can you give some suggestions on this problem, thanks.

Regards,

Jade

[Krack Matthias (PSI)]

CP2K deals with real and not complex orbitals. You can try the assignment t(2g): d(-1), d(+1), d(-2); e(g): d(0), d(+2).

 

M.

 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e4128789-ff8d-4af1-b618-7bb41c02b0fen%40googlegroups.com.

[jade panda]

Thanks very much! I will try it.

Best,
Jade