The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

> No - for the moment all you have is visual inspection or group
> analysis by hand (once your wavefunction has been processed with
> cut3d, doing a section perpendicular to the axis you are interested
> in, or with xcrysden or opendx). Several people have talked about
> doing the automatic character analysis of states based on the symmetry
> operations, but nothing has materialized yet.

 I'm working on it, I have a preliminary piece of code which calculates
 the unitary transformation.
 What is missing is a database containing the several irreducible
 representations with the corresponding nomenclature.
 I'm thinking of using a python script to automatically generate
 a fortran module containing the lookup table.

 Cheers,
 Matteo Giantomassi


>
> Matthieu
>
> On Thu, Apr 16, 2009 at 3:46 PM,  <rolando.saniz@ua.ac.be> wrote:
>> Dear all,
>>
>> I'm interesting in knowing the parity of some states on a given band. Is
>> there
>> a way to get Abinit to give you this information? I looked in the
>> archive for
>> 'state parity', to see if his point was discussed before, but it seems
>> that it
>> wasn't. I'd be grateful for any suggestions on this.
>>
>> Best regards,
>> Rolando Saniz
>>
>
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
>
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales,
> U. del Pais Vasco,
> Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
> E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390
>
> Mail : matthieu.jean.verstraete@gmail.com
> http://www-users.york.ac.uk/~mjv500
>
>