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

[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.

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von jade panda
Gesendet: Dienstag, 25. Mai 2021 12:32
An: cp2k <cp... 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,
Jade

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.

Von: c... at googlegroups.com <c... at googlegroups.com> Im Auftrag von jade 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!

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