The ABINIT Users Mailing List ( CLOSED )

[Sanjeev Kumar Gupta <skgupta.physics@gmail.com>]

Dear Sir,

Can we also calculate xred using same python script.

Regards
Sanjeev

2009/11/16 Josef Zwanziger <jzwanzig@gmail.com>

Hi, I've thought about doing this too (but haven't done it). There is
a python module for cif files which works well, using that as the
filter it probably wouldn't be hard, especially as abinit already
knows about space groups by number (using the spgroup input variable).
The tougher part I suppose would be getting the sporig and spgaxor
inputs correct.

Joe

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca

On Mon, Nov 16, 2009 at 12:36 PM, Rick Muller <rpmuller@gmail.com> wrote:
> I'm interested in writing a converter to generate input files for abinit
> from Crystallographic Interchange Format (CIF) files. Has anyone attempted
> anything like this? In particular, I'd like to make sure that the
> crystallographic symmetry is picked up in the files. I figure I'm not the
> first person to try something like this. Can anyone point me in the
> direction of similar projects? I would, of course, share the output of
> anything I do with the abinit community.
>
> --
> Rick Muller
> rpmuller@gmail.com
> 505-750-7557
>
>

-- 
S. K. Gupta
PhD Student,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.