[Wien] How p-DOS calculated?
whoming
whoming at sohu.com
Fri Jul 11 05:51:57 CEST 2003
Dear Kevin and other USERs,
Thank you very much for your kind comments.
And I have get the things clear. In p3splt or d5splt it shows
clearly the idea of p-DOS calculation. Now I still have a question
on the neglect of interstitial contribution. Can I do a projection of
the it onto the d- or p orbital by doing <d | vector > ? Then it will
count all the
space not only in the Muffin-Tin sphere.
In another famous ab-init program CASTEP, it has no the
idea of Muffin-Tin sphere but pseudo-potential and both have
the idea of plane-wave. But in CASTEP it can give out the d-
or p- partial DOS. So I think in WIEN it can do so too. But
who give me any idea of how to do <d | vector> projection in
WIEN?
Thank you!
Yours,
whoming
----- Original Message -----
From: "Kevin Jorissen" <kevin.jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, July 09, 2003 4:29 PM
Subject: Re: [Wien] How p-DOS calculated?
> 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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