The ABINIT Users Mailing List ( CLOSED )

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

Apart from the info. below (including changing to I centering), keep the rest of the FINDSYM defaults.  You will notice that if the centering is made 'P' then FINDSYM finds the sym. to be #25, like ABINIT!!!!  Maybe I need to tell ABINIT of the centering, how to do that, I don't know.

Thanks,
Ganesh




Indrajit Bandyopadhyay wrote:

Hi Ganesh

Could you please tell me what input you gave to FINDSYM?
I know you need to provide a lot of data as input to FINDSYM.


Thanks
Indra

On 10/21/07, P. Ganesh <pganesh@ciw.edu> wrote:

I am having trouble with getting ABINIT to give the right space group!!

For example,  if I give the coordinates (listed below) into the
"FINDSYM" program (it is known to be a reliable source to find
symmetries.  one can google it) and select 'I' centering I get the
correct space-group I want (since I worked out the co-ords.), Fm-3m
(#225).  But ABINIT finds the spacegroup to be Pmm2 (#25) . So why
doens't ABINIT recognise the spcgrp. to be #225 ?  Do I need to shift
the origin to get the centering correct? I am not using any symmetry
variable, system is non-magnetic.

Thank you in advance for any suggestions.

Ganesh


typat 1 2 3 3 4 4 4 4 4 4

acell     7.09 7.09 14.18
rprim     1.0 -1.0 0.0
          1.0 1.0 0.0
          0.0 0.0 1.0

xred      0.0 0.5 0.25
          0.0 0.5 0.75
          0.0 0.0 0.01
          0.0 0.0 0.51
          0.25 0.25 0.0
          -0.25 0.25 0.0
          0.0 0.0 0.25
          0.25 0.25 0.5
          -0.25 0.25 0.5
          0.0 0.0 0.75

--
Indrajit Bandyopadhyay