[CPMD-list] Using SCALE with a triclinic crystal

[Juerg Hutter]

Hi

you can use SCALE with the triclinic cell.
The problem seems to be that you have specified
a point group and the program couldn't verify that
the input is compatible with this group.
Have you specified the coordinates with enough
accuracy? Are you sure that you have picked
the correct point group, maybe you want to try also
POINT GROUP
AUTO

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 2 Apr 2003, mkosmows wrote:

> Dear CPMD community:
>
> I received the following message while doing a geometry
> optimization:  MULTTB| SUPERCELL ATOMS FORM NO BASIS FOR THIS
> POINT GROUP.
>
> I think this is because I tried to invoke the SCALE keyword
> while using a triclinic crystal lattice.  Is there a way to
> use fractional coordinates in crystals where alpha, beta and
> gamma are not all 90 degrees?  Or does one simply need to
> enter in cartesian coordinates in these cases?
>
> Thank you,
>
> Mark Kosmowski
>
> Chemistry Department
> Syracuse University
> mkosmows at syr.edu
>
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