[Wien] How p-DOS calculated?

[whoming]

Dear Kevin and USERS,
         The idea in WIEN2K calculating p-DOS is firstly in Lapw2 giving 
out  the percent of each orbital and then in TETRA outputting all the p-DOS.
Am I right? But I am still puzzled by the problem that in which subroutine it dose 
the integration of  <d | vector>? Here |d> is the local d-orbital and |vector> is the
wave-funtion in case.vector file. Need this integration to be done for getting the 
contribution of each local orbital?Any other way to do so?
         Thank you!
Yours,
whoming
----- Original Message ----- 
From: "Kevin Jorissen" <kevin.jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, July 03, 2003 3:19 PM
Subject: Re: [Wien] How p-DOS calculated?


> 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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