ABINIT Discussion Forums

hello abinit users
we are working on Tellurium based alloys using abinit package. I have plotted partial density of states of Tellurium atom.
it is known that Te has lone pair states. my question is that is there any method to find out the lone pair states in the partial density of states of Te near fermi level.

Janpreet

If you are using PAW you can use pawfatbnd which will give you band structure files with a width proportional to atomic projections.

In any case you can use prtdos 3 which projects on atoms (all by default, or fixed by natsph and iatsph) and eventually prtdosm for m-resolved details. Use this on your Te and it will at least narrow things down.

In any event you may have to print individual wf using cut3d to check their density really looks like a lone pair...

Matthieu