[CPMD-list] Screw Axis

[Juerg Hutter]

Hi

I had originally written the code for
the symmetrization of coordinates only for molecules.
It seems that somebody has generalized it to
crystal groups. However, I don't know if it works
for all cases, e.g. for fractional translation vectors.

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.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Mon, 27 Jun 2005, Eung-Gun Kim wrote:

> Dear Prof. Hutter,
>
> Thanks very much for kindly offering to test my input.  After receiving your
> message, I realized that there was some confusion about the point group when I
> wrote the inquiry.  In fact, my molecule, an infinite polymer chain, carries
> 'mmm' symmetry---I didn't go beyond to read 'POINT GROUP MOLECULE' in the manual
> because I thought it was for an isolated molecule (am I correct?).
>
> With the corrected point group in place, the code still refuses to proceed,
> giving me the following error:
>
>   SYMTAU| SYMMETRIZATION OF ATOMIC COORDINATES
>   SYMTAU! FAILED TO SYMMETRIZE ATOMIC COORDINATES
>
>   PROGRAM STOPS IN SUBROUTINE SYMTAU|  ERROR  [PROC=   0]
>
> I've attached my input file here.  I hope you don't mind testing my input for a
> slightly different problem.  Thanks very much.
>
> Best regards,
>
> EG Kim
>
>
> Quoting Juerg Hutter <hutter at pci.unizh.ch>:
>
> > Hi
> >
> > > Dear List Subscribers,
> > >
> > > I am trying to symmetrize the geometry of a molecule whose only symmetry
> > element
> > > is a screw axis.  SYMMETRIZE COORDINATES (v3.9.1) takes one of the 32 point
> > > groups as input, which does not seem sufficient for my case.  Would there
> > be a
> > > way to do the task?  Thanks very much for reading.
> >
> > Do you mean that the combination of keywords
> >
> > POINT GROUP MOLECULE
> > SN   2
> > SYMMETRIZE COORDINATES
> >
> > did not work? Can you send your input file, so we
> > can reproduce the error.
> >
> > thanks
> >
> > Juerg Hutter
> >
> >
> > >
> > > Best regards,
> > >
> > > EG Kim
> > > _______________________________________________
> > > CPMD-list mailing list
> > > CPMD-list at cpmd.org
> > > http://cpmd.org/mailman/listinfo/cpmd-list
> > >
> >
>
>