Re: [SIESTA-L] About PDOS for 2p orbitals

2006-12-04 Thread Oleksandr Voznyy
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)

Re: [SIESTA-L] About PDOS for 2p orbitals

2006-12-04 Thread Marcos Verissimo Alves
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

Re: [SIESTA-L] denchar HELP!

2006-12-04 Thread Alberto Garcia
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

Re: [SIESTA-L] Bandgap-problem

2006-12-04 Thread Michael Shin
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.

[SIESTA-L] denchar HELP!

2006-12-04 Thread Cherry Y. Yates
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: