The ABINIT Users Mailing List ( CLOSED )

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

Dear PGanesh,

On 30 Oct 2007, at 18:15, PGanesh wrote:

> 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.?

If the list of symetry operations is correct (nsym, symrel, tnons),  
the computation
(total energy, forces, everything else ...) will be correct. The  
space group information
is provided to the user as a check that the input are correct...

Xavier