The ABINIT Users Mailing List ( CLOSED )

["Haverty, Michael G" <michael.g.haverty@intel.com>]

Hi everybody,
        Thanks for the info everybody.  I found the Al conducti example
and have been working with that.  Does anybody have experience with this
portion of Ab-init and can comment on its accuracy?  
        If I'm understanding the output correctly, it's reporting a
conductivity of about 7.7 X 10^5 (Ohm-cm)^-1 near omega = 0 at 300K, but
that doesn't compare well to the experimental value of 3.771 X 10^5
(Ohm-cm)^-1.  I'm checking convergence with k-points and ecut as well,
and trying to see if more relaxation of the cell parameters are needed
to approach the experimental value.
                        Mike