The ABINIT Users Mailing List ( CLOSED )

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

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