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

[Peter Blaha]

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.
> -----------------------
> 
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> Wien at zeus.theochem.tuwien.ac.at
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> 


                                      P.Blaha
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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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