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

[jade panda]

Thanks very much! I will try it.

Best,
Jade

在2021年5月25日星期二 UTC+8 下午10:23:10<Matthias Krack> 写道：

> 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:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *jade 
> 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,
>
> 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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