[DFTB-Plus-User] px, py, pz PDOS for graphene

[Bálint Aradi]

Dear Peter,

we use real tesserals, instead of complex spherical harmonics. For p 
orbitals, the m indexing is the following:

-1: py
  0: pz
  1: px

I hope, this helps.

Best regards,

Bálint


On 10/8/25 1:19 PM, Peter Klaver wrote:
> Hello people,
> 
> I am a bit unclear about the PDOS files produced in a calculation of 
> graphene. I set
> 
> ShellResolved = Yes
> OrbitalResolved = Yes
> 
> so for p PDOS on C atoms I get output files with two numerical indices, 
> the second with values -1, 0, 1. I assumed the second index to be l_m
> 
> However, the DOS values in the files with indices -1 and 1 are nearly 
> the  same, so when I subtract them or add them up to get values for px 
> and py, the values are either twice as big as those reported by others, 
> or the values are all very close to 0. However, the values in the files 
> with indices -1 and 1 appear to already be equal to px and py PDOS?
> 
> Others reported PDOS for graphene e.g. at
> 
> https://docs.nanoacademic.com/rescu/getting_started/dos/pdos/
> 
> When I subtract and add the values in files with indices -1 and 1 the 
> result is as in the first figure below, when I presume files with 
> indices -1, 0, 1 to be px, pz, py, the outcome roughly matches the 
> outcome in the url above, see second figure below. In both figures 
>   below the Dirac cone at the Fermi level is not a sharp tip, due to the 
> broadening I applied.
> 
> So do the files with indices -1, 0, 1 contain PDOS data for px, pz, py 
> or for increasing values of l_m? Or is it something else still that I am 
> missing?
> 
> Kind regards,
> Peter Klaver
> 
> 
> Screenshot 2025-10-08 at 12.00.22.png
> 
> 
> Screenshot 2025-10-08 at 12.20.10.png
> 
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 5016 bytes
Desc: S/MIME Cryptographic Signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20251015/fc7ccbad/attachment.bin>