[Wien] How p-DOS calculated?

[whoming]

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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