The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Waigen Zhang,

You will find four different ways to specify the structure of alpha-Al2O3 in the file

tests/v1/Input/t96.in of the ABINIT package.

In this file, ecut and ngkpt are ridiculously low : the purpose of this automatic test

was precisely, and only, to examine the correspondance between rhombohedral  and

hexagonal primitive cells ...

Best,

Xavier

On 08 Jun 2007, at 21:52, waigen zhang wrote:

Dear all,
Dose anybody have idea about the structural geometry about alfa-Al2O3 ? Should we use the rhombohedral or hexagonal primitive cell for ABINIT calculation of elastic constant?
I followed the instruction on webpage http://cst-www.nrl.navy.mil/lattice/struk/d5_1.html.
But still not sure about that. Your suggestion is welcome.

Best,
W.G.Zhang