The ABINIT Users Mailing List ( CLOSED )

[Latévi Max LAWSON DAKU <max.lawson@unige.ch>]

Hello, Matthieu,

Many thanks for your VALUABLE help ! Your script
is working pretty well :-) (Using the Z.{anaddb,}.out
which I've previously posted). Thanks also for the
bib-entry.

I haven't checked the irreps of the modes yet (some
results are available, I do not have them at hand).
But :-\ there is something which actually worries me:
shouldn't the zero-frequency acoustic mode belong
to the T1u irrep (translation mode in Oh) ? It is given
as a T2u mode  ?

All the best,
Max

Matthieu Verstraete wrote:
>
> Further update:
>
> The Bilbao web site gives conventional basis symops, so I added the
> double check to get_irreps: if the reduced symops don't work, tries
> the cartesian ones (attached).
>
> If you publish anything using this script or the Bilbao web site,
> please cite:
>
> M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato & H. Wondratschek.
> "Bilbao Crystallographic Server II: Representations of crystallographic
> point groups and space groups". Acta Cryst. (2006), A62, 115-128
>
> If you want Raman and IR active modes, they have an online program for
> this too: http://www.cryst.ehu.es/rep/sam.html
>
> It is forbidden to find bugs in my code for the next month!
>
> Matthieu
>   

-- 
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Latevi Max LAWSON DAKU
Departement de chimie physique 
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet  
CH-1211 Geneve 4 
Switzerland 

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
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