The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 02 Oct 2006, at 14:59, Matthieu Verstraete wrote:

> Hello Bo Liu,
>
> please post to the forum, as most problems are of general interest,  
> and their solutions even more so.
>
> I'm afraid that we're not in the solution case here, though. The  
> symops found off the bilbao server and in abinit are slightly  
> different (sign changes) but I don't know why. It could be a  
> cartesian - reduced coordinates problem, but I can't tell.
>
> I had sent a version of get_irreps which also tried the cartesian  
> symops if the reduced ones didn't work, but the abinit distribution  
> appears quite out of date, even tokenize_file.py has dissappeared.  
> I don't have time to go dig it up, but I believe I sent it to the  
> mailing list as well. Please check this, or you can play with the  
> routine get_sym_corresp in get_irreps.py

Matthieu,

In v5.2.2, tokenize_file.py is located in util/misc . Maybe it was not
realized in the v4 to v5 transition that it should be in the same  
directory
than get_irreps.py (i.e. extras/post_processing) . Can you confirm ?

Rgds,
Xavier