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

[Hiroki Takahashi]

Dear Wien2k users:

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.


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