I think the simplest way to see what hybridization you have is to look
at DRHO plot.
Looking at just LDOS of some energy window can mislead your conclusions.
For example, recently I've tried to do similar things for GaAs surface.
In some of my geometries (of something adsorbed on GaAs surface)
Hi Alexander,
Marcos,
you can see the PDOS for x,y,z (more correctly, for l=-1,0,1 components)
but keep in mind that the division into x,y,z, is absolutely arbitrary -
they are just the projections onto a given axis.
I mean that the (free) atoms are spherically symmetrical, so that x,y,z
Cherry:
Please see the second item in
http://fisica.ehu.es/ag/siesta-extra/issues.html
Alberto
El 04/12/2006, a las 7:19, Cherry Y. Yates escribió:
Dear developer,
I was trying to use denchar utility to plot
Wavefunctions. I copied the .DM, .DIM, .ion, .PLD,
.WFS files to a
Hello Siesta users
I am calcuting the band gape of C nannotubes.
The band gap (~4eV) which I calculated from Band plot is in agreemnet with
other calculations.
but when I plot the Density of sates, it shows smaller band gap (3.0 eV ).
Why I have such differences in the band gap values.
Dear developer,
I was trying to use denchar utility to plot
Wavefunctions. I copied the .DM, .DIM, .ion, .PLD,
.WFS files to a directory, and the input.fdf is
attached. It showed the following error message:
$ ./denchar input.fdf
Species number: 1 Label: H Atomic
number:
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