The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

1) There is mainly two kind of examples:
- the tutorials input
-the tests input
All together this is more than 500 input giving quite a braod overview
of abinit capabilities. All of them are in the subdirectories of
tests.
I wonder about what  you  are heading for when you say that you try to
get more examples ? What do you need precisely ?

2) if you know the composition and it is sufficiently simple you can
try to do a cell optimisation to find the ground state structure.  But
if there is multiple elements there will be multiple structure giving
some energy minima and you will hardly succeed doing this. The other
way around I can see would be to take your text book, searching for
classical structure which can be applied to your compound and trying
to optimise many of them. You may end up with the best structure for
your compound.

regards

PMA


On 10/17/06, Zhang, Wg <wg.zhang@okstate.edu> wrote:
> Dear abinit user,
>  A new user is trying to get more examples of input files. If anyone can do
> me a favor,I really appreciate your help.
>  Another thing is how to determine the structure of some solid material? Use
> the variables such as acell,  natom,xred....? Is there any way to know the
> detaild information about some material only with the elements,such as
> AlAs,Li3N.....
>
>  Any response will be appreciated.
>
>  Wayne


--
Pierre-Matthieu Anglade