[Wien] How p-DOS calculated?

[Kevin Jorissen]

in SRC_lapw2 you will find the routines in psplt.f and dsplt.f (or maybe
dsplit.f or so).
Anyway, I think you can trust those routines ...  And the decomposition is
done like you'd expect it to be done.

Kevin.

----- Original Message -----
From: "whoming" <whoming at sohu.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, July 03, 2003 3:53 AM
Subject: [Wien] How p-DOS calculated?


> Dear USERs,
>
>          Would you please describe how the WIEN2k calculate the
contribution of partial DOS(e.g. dz2, dxy, dyz,etc's
> DOS contribution)? Would someone tell me in which subroutine it does the
projection, e. g. dz2, to the wave function
> stored in case.vector?
>          Thank you!
>
> Yours,
> Whoming
>
> ----- Original Message -----
> From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, July 01, 2003 2:56 PM
> Subject: Re: [Wien] Constructing lattice harmonics from "real" spherical
harmonics
>
>
> > >         I am going to find out how the WIEN get the projected-DOS( e.
g. dz2, dxy, dyz, etc).
> > > Would you kindly tell me is there any relationship between the el-em
combinations and
> > > d-splitting or p-splitting in projecting DOS?
> >
> > The d or p splitting is a property of the pointgroup of the specific
> > lattice site. In case.outputs you find these pointgroups for all your
atoms.
> >
> > Now get yourself a good group theory book, which lists all pointgroup
tables
> > and than hopefully you find for each irreducible representation the
> > characters, but in good tables also some "basis" functions, denoted by
> > x,y,z and xy,xz,z^2,...). From this info you can "read" how your p and d
> > contributions split into which irreducible representations.
> >
> > Regards
> >
> >                                       P.Blaha
>
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> > Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
>
> --------------------------------------------------------------------------
> >
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