The ABINIT Users Mailing List ( CLOSED )

[PGanesh <pganesh@ciw.edu>]

Hi All,

Recently I had posted a message saying I am having trouble with Abinit 
recognising the I4mm pattern.  I am still having the same problem.  But 
today I tried something even simpler, a monoclinic symmetry Cm (spcgrp. 
# 8) and Abinit fails to recognise it correctly (it recognises it to be 
Pm, spcgrp. #6).  I am cut pasting the input file below so others might 
test it.

Assuming it is a bug in the symmetry finder I have a few questions:

1)  Will this affect my calculations? i.e. is the spcgrp. info used 
inside Abinit to do anything else that would affect, elec. conv.,  
geometry optimisation etc.?

2) Is this a bug specfic to my current version (v5.4.2)?  Is it possible 
that previous (or later) versions don't have this bug? If so which 
previous version ?

Any concrete suggestions to get around this problem with symmetry finder 
will be appreciated.

Thanks,
Ganesh

typat 1 2  3 3 4 4 4 4 4 4

acell    7.5918215110E+00  7.5918215110E+00   1.4633525124E+01   
rprim         1.0 0.0 0.0
             0.0 1.0 0.0
             0.0 0.0 1.0

xred          0.0 0.0 0.0
             0.0 0.0 0.5
             0.51 0.51 0.21
             0.51 0.51 0.71
             0.5 0.5 0.0
             0.5 0.0 0.25
             0.0 0.5 0.25
             0.5 0.5 0.5
             0.5 0.0 0.75
             0.0 0.5 0.75