The ABINIT Users Mailing List ( CLOSED )

["P. Ganesh" <pganesh@ciw.edu>]

Dear Petr and Matthieu,

The rprim of my structure is:

1.0 1E-3 0.0
1E-3 1.0 0.0
0.0 0.0 1.0

This would give me a 'Cm' phase, while keeping the pseudocubic axis for 
cartesian coordinates.

I was planning to relax a superstructure with up to a 100 atoms.  I 
don't know if I can get the full elastic tensor of this system, but 
would still be interested in knowing Petr's method. 

Yes, it would be interesting to solve this problem.  I will also give 
some more thought to this. 

Thanks,
Ganesh

Petr wrote:
> Hi,
>
> I had the same problem as you. I have been doing some relaxation on the
> monoclinic structure and I couldn't use the standard relaxation procedure. I
> solved this problem by writing an own relaxation procedure which is relaxing
> parameters RPRIM according to the computed elastic tensor. If you can be more
> specific in detail I might by able to tell you if the same procedure can help
> you.
>
> Best regards
>
> Ing. Peter Sestak
> Institute of Physical Engineering
> Faculty of Mechanical Engineering
> Brno University of Technology
>   


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