[CPMD-list] Using SCALE with a triclinic crystal

[mkosmows]

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
>>
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Chemistry Department
Syracuse University
mkosmows at syr.edu