[Wien] How p-DOS calculated?

[Kevin Jorissen]

If I remember well, the vector-files are read at the beginning of
l2main.for, a long and somewhat complicated program.
There is no need to integrate explicitly, since our basis is (inside the MT
spheres) already l,m-decomposed by definition!  So all one has to do is a
clever summation of the coefficients of the eigenfunctions in our basis of
spherical harmonics.

Kevin.

----- Original Message -----
From: "whoming" <whoming at sohu.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Cc: <kevin.jorissen at ua.ac.be>
Sent: Tuesday, July 08, 2003 4:05 AM
Subject: Re: [Wien] How p-DOS calculated?


> 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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