[CPMD-list] Problems with molecule in Oh point group

[Juerg Hutter]

Hi

the orientation for this high symmetry groups is not
obvious. I had to do some testing myself.
If you rotate your molecule around the z-axis by 45 degrees
it should work.
At least that was the case for a cube I tested

   a    0   c
  -a    0   c
   0    a   c
   0   -a   c
   a    0  -c
  -a    0  -c
   0    a  -c
   0   -a  -c

with a=SQRT(2)*c

Don't forget to put the KLEINMAN-BYLANDER keyword for
your MT pseudos

e.g.

*Si_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=D


regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 14 Aug 2007, Phil McCaffrey wrote:

> Hi,
>
>
> I am having problems getting CPMD to recognise the Oh point group of my 
> molecule. I have tried to orient the molecule in a way that fits with the 
> rules previously posted (given below). However, i consistently get errors 
> involving symmetry operations. 
> I have attached the input and output files if someone could take a look it 
> would be much appreciated
>
>  - Positioning of the molecule:
>           z-axis   is the principal axis
>           x-axis   is the two-fold axis
>           xz-plane is the sigma-v plane
>           xy-plane is the sigma-h or the Cs symmetry plane
>           origin   is the center of inversion
>
> Thanks for your time.
>
> -Phil
>
> -- 
> ==========================================
> Phil McCaffrey
> e: phil.mccaffrey at ed.ac.uk
> w: www.ged.chem.ed.ac.uk
> t: +44 131 6504821
> m: School of Chemistry
>  University of Edinburgh
>  King's Buildings
>  West Mains Road
>  Edinburgh
>  EH9 3JJ
>  UK 
>
>
>
>
> -- 
> ==========================================
> Phil McCaffrey
> e: phil.mccaffrey at ed.ac.uk
> w: www.ged.chem.ed.ac.uk
> t: +44 131 6504821
> m: School of Chemistry
>  University of Edinburgh
>  King's Buildings
>  West Mains Road
>  Edinburgh
>  EH9 3JJ
>  UK 
>
>