[Wien] How to calculate the electron density plots of specific bands

[Hiroki Takahashi]

Dear Prof. Blaha,

Thank you very much for your reply. I could calculate the density which
I needed.

Best regards,
Hiroki Takahashi

-----------------------
Hiroki Takahashi
hiroki_takahashi at mitsui-kinzoku.co.jp
Mitsui Mining & Smelting Co., Ltd.
-----------------------


On Wed, 29 Mar 2006 08:37:35 +0200 (CEST)
Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> At least when bands are crossing a lot, it does not make sense to speak
> about the density of a specific band, becuase they might have 
> very different characters anyway.
> 
> You should plot bands from a specific energy region, uusally selected
> according to regions in the DOS.
> 
> edit case.in2 and specify a selective EMIN, but also "ALL" with a specific
> "eval" as upper bound. (see UG)
> 
> With this method you can calculate the density of arbitrarily small
> E-regions, and of course therefore also of one single k-point.
> 
> > I am trying to calculate the electron density plots of specific bands by
> > using two methods as shown below. I am sure that I should get the same
> > plots by two methods, but I cannot get them. So, I wonder if somebody
> > would show me the right way to calculate he electron density plots of
> > specific bands.
> > 
> > method 1.
> > According to UG(ex. TiC),
> > 1. edit case.in2 and set EMIN to -1.0 to eliminate Ti 3s and Ti 3p.
> > 2. x lapw2 and x lapw5.
> > 3. Then, I can calculate the the electron density plots of valence
> > band(which consists mainly of Ti 3d, C2s, C2p). (But this method isn't
> > sufficient for me, because I cannot calculate the density of a specific
> > band.)
> > 
> > method 2.
> > 1. I use FILTVEC and edit case.inf to get the density of TiC valence
> > band(I edited 2nd line in case.inf as 2 5 -13 to eliminate Ti3s,3p).
> > 2. x filtvec
> > 3. rename case.vectorf to case.vector
> > 4. x lapw2 and x lapw5
> > 
> > I expected to get the same density(TiC valence band) with two methods,
> > but I got different result. Especially, the density profile of Ti-d band
> > was different.
> > 
> > 
> > -----------------------
> > Hiroki Takahashi
> > hiroki_takahashi at mitsui-kinzoku.co.jp
> > Mitsui Mining & Smelting Co., Ltd.
> > -----------------------
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> 
> 
>                                       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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