[CPMD-list] Using SCALE with a triclinic crystal

[Juerg Hutter]

Hi

have you checked that CPMD generates the correct
cartesian coordinates from the scaled coordinates
input?

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 Thu, 3 Apr 2003, mkosmows wrote:

> Dear Juerg:
>
> I am using POINT GROUP AUTO with DELTA=.001
>
> When I input cartesian coordinates, I do not get the error warning.  I only
> get the error warning when I put in fractional coordinates and the SCALE
> keyword.
>
> My literature structure gives coordinates to 4 places (.xxxx) and I use rpluto
> to pack the cell and save the coordinates of the cell, which continue to have
> 4 places.  I then just cut and paste into the input file.
>
> I can send an input file if that would be helpful.
>
> Thank you,
>
> Mark Kosmowski
>
> >===== Original Message From Juerg Hutter <hutter at pci.unizh.ch> =====
> >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
> >>
> >> _______________________________________________
> >> CPMD-list mailing list
> >> CPMD-list at cpmd.org
> >> http://www.cpmd.org/mailman/listinfo/cpmd-list
> >>
>
> Chemistry Department
> Syracuse University
> mkosmows at syr.edu
>
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