The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello all,

In the next abinit version there is a partial DOS scheme decomposing the
total DOS on each atom and angular momentum. It will be very easy to
generalize eg. for all atoms in a slab of space:

for each partial DOS you want, you will need the corresponding fraction
for each kpoint band sppol, then you feed the fractions to tetrahedron.f
which does the integrations.

Will you need more than the decomposition on each atom and l channel? I'm
not sure how you use the LDOS directly to get the STM image, Jim. Could
you explain exactly what you do? (I was also looking into getting STM
images from abinit).

Bye

Matthieu


Quoting James Raynolds <JRaynolds@uamail.albany.edu>:

> Riad Shaltaf,
> 
>       I actually implemented LDOS in my own "personal version" of abinit
> in a very dirty manor.  I did it so that I can make STM images and it
> worked.  This was about a year ago and I got onto other projects
> before
> cleaning it to so as to be appropriate for submission to abinit.
> 
>       Wait 'till you hear from others to see if there is an official
> implementation yet.  If not, I can give you mine to use at your own
> risk.
> Incidentally, I do anticipate getting back into the STM image business
> shortly since I have a student who wants to work on it.  Perhaps we
> should
> coordinate our efforts...
> 
> Sincerely,
> Jim Raynolds
> 
> -----Original Message-----
> From: Riad Shaltaf [mailto:shaltaf@photon.physics.metu.edu.tr]
> Sent: Thursday, April 24, 2003 1:05 PM
> To: forum@abinit.org
> Subject: [abinit-forum] LDOS
> 
> 
> Dear abinitors,
> Is there any body who knows how to calculate local density of states?
> using prtdos we can only have total DOS. i wounder if there is anyway
> to
> calculate or extract it from the diffrent output files.
> 
> R. Shaltaf
> Department of physics
> METU
> 
>