The ABINIT Users Mailing List ( CLOSED )

[James Raynolds <JRaynolds@uamail.albany.edu>]

Dear abinitioners,

        I have used the tetrahedron method to calculate the DOS of an 8-atom
unit cell of Si with no problem but when I remove an atom (to create a
vacancy) the ground state runs fine but the tetrahedron method dies.  The
k-point grid was specified with 
kptrlatt 4 0 0 0 4 0 0 0 4 and shiftk 0.5 0.5 0.5.

The error is:

get_full_kgrid: BUG -
  indkpt(ikpt) is still 0
  no irred kpoint is equiv to ikpt  3
  Action : contact ABINIT group

I looked at the code and what it seems to be doing is applying the symmetry
operations to the irreducible kpts to generate the full grid and then
checking to see if shiftk will bring you back to one of the irreducible
points.

Does anyone know how to fix this?  Do I need to specify special shiftk's?
Or perhaps specify the symrel and tnons as if the full symmetry were there
(i.e. from the 8-atom cell) in doing the DOS?

Sincerely,
Jim Raynolds