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

Tue May 25 17:03:40 UTC 2021

```Thanks very much! I will try it.

Best,

> 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.
>
>
>
> panda
> *Gesendet:* Dienstag, 25. Mai 2021 12:32
> *An:* cp2k <c... at googlegroups.com>
> *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,
>
>
>
>
> 在2021年5月25日星期二 UTC+8 上午1:01:35<Matthias Krack> 写道：
>
> 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.
>
>
>
> panda
> *Gesendet:* Montag, 24. Mai 2021 17:38
> *An:* cp2k <c... at googlegroups.com>
> *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.
> To view this discussion on the web visit
> .
>
> --
> 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.
>
> To view this discussion on the web visit
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210525/aa0ef5b0/attachment.htm>
```