The ABINIT Users Mailing List ( CLOSED )

[David Pullman <dpullman@sciences.sdsu.edu>]

Hi,
Thanks for your response.  I think I'm still unsure as to how the command 
"stmbias" actually works.  My impression of how one would generate STM 
image data in ABINIT is (please correct me if / where I'm wrong): 1) do a 
self-consistent energy calculation for a slab using a k-point grid 
sufficiently dense to converge the energy. Although this grid may be dense 
enough to converge the energy, it may be too sparse in the region near the 
Fermi level to generate a good STM image 2) So, one then does a 
non-self-consistent energy calculation with many k-points very near the 
Fermi level.  I had thought that "stmbias" implements step 2, but perhaps 
I'm wrong?
Dave

At 11:14 PM 10/30/2007, you wrote:
> Hi,
>
> From the informations in the "input variable" files, it looks like all
> the k-point are used. You just build a new density using all k-points
> and wave functions close to the Fermi level.
> If your k-mesh is converged this looks sensible. Otherwise I would say
> you'd better restart your ground state calculation with a better mesh.
>
> Regards
>
> PMA
>
> On 10/30/07, dpullman@sciences.sdsu.edu <dpullman@sciences.sdsu.edu> wrote:
> > Dear colleagues,
> >
> > When ABINIT computes STM data using the command "stmbias energy-range", 
> how many k-points are sampled near the Fermi level? I would guess that 
> it's more than ABINIT used in the previous self-consistent calculations 
> of the energies and wavefunctions, but I can't seem to find this 
> information in the output files.  Also, is there a way of selecting which 
> k-points are actually sampled by the stmbias routine?
> >
> > Thanks in advance
> > Dave Pullman
> >
>
>
> --
> Pierre-Matthieu Anglade