# [CP2K-user] [CP2K:15461] Distinguish of the d and f orbitals in the pdos calculation

Krack Matthias (PSI) matthi... at psi.ch
Tue May 25 14:23:06 UTC 2021

```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.

Gesendet: Dienstag, 25. Mai 2021 12:32
Betreff: Re: [CP2K:15461] Distinguish of the d and f orbitals in the pdos calculation

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,

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.

Gesendet: Montag, 24. Mai 2021 17:38
Betreff: [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation

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!

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.