[DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Fri Sep 23 16:06:58 CEST 2016

Dear Balint,

Thank you. I understood that you are using rotated tesseral (real)
spherical harmonics and for p-orbitals, I was able to match the equations
with the subroutines. I want to know the order of dxy,dyz,dxy,dx2-y2,dz2 in
the current implementation in terms of 'm' (=-2,-1,0,1,2). Based on the
equations in the paper,  dxy=-2, dyz=-1, dzx=1. I am assuming dz2=0 and
dx2-y2=2. Could you please let me know whether this order is correct or
not? Also, would it be possible to you to tell me on how do you decide this
kind of order, apriori (I have seen textbooks with different orders, and
hence, the question)?

Thanking you,


On Fri, Sep 23, 2016 at 2:14 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sharma,
> > hh(4,1) matches exactly when L and M (directional cosines) are
> > interchanged. I guess, this could be because of the order of the
> > orbitals considered. Could you please correct me, if I am wrong?
> We use real tesserals, and order them as -l, -l+1, ..., l-1, l.
> (For example, for p-orbitals, the order would be accordingly py, pz, px).
> I hope, this helps.
>   Best regards,
>   Bálint
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
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