The ABINIT Users Mailing List ( CLOSED )

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

Dear Sundar Amancher,

sundar.amancherla@geind.ge.com wrote:
> Hello
>
> I am a new user of ABINIT and also electronic structure calculations. I need 
> a little help in constructing a crystal of alpha-alumina. If I do not have 
> all the atomic positions (10 atoms) considering a primitive rhombohedral 
> cell, would it be difficult to create the crystal.
>
> I have gone through the tutorial and examples' input files, and could not get 
> how to use the spgroup,brvlatt,natom combination.
>
> I have these info -
>
> Spacegroup 167 (R-3c)
> a = 3.621A; b = 0.257A
>
> Do I need any other info? Could you point me towards an example. Thanks very 
> much in advance for the help...

There is an example of the setting up of crystallographic
data for Al2O3 (four different possibilities are set up !)
in ~ABINIT/Test_v1/t96.in .
Be careful : this is an example ONLY for the setting of the
crystallographic data. The ecut is much too small ...
Other parameters might have to be adjusted ...

Good continuation,
Xavier