That was because I thought the atoms would be there -- like Crystal09 -- in
the primitive cell. Like I said, if that isn't the case, then we could go
back to reading the space group, but that has serious issues if the atoms
have to be generated by symmetry operators. It can't be done generally with
just a space group name. I really think the GULP reader probably will not
work.
On Tue, Dec 21, 2010 at 9:57 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
> Bob,
>
> Why did you set the space group as P1 into the GULP class?
> The structure you see is the initial or the final. It would be nice having
> both there.
>
> All the best, Piero
> --
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> Pieremanuele Canepa
> Room 104
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>
> e-mail: pc...@kent.ac.uk
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------------------------------------------------------------------------------
Forrester recently released a report on the Return on Investment (ROI) of
Google Apps. They found a 300% ROI, 38%-56% cost savings, and break-even
within 7 months. Over 3 million businesses have gone Google with Google Apps:
an online email calendar, and document program that's accessible from your
browser. Read the Forrester report: http://p.sf.net/sfu/googleapps-sfnew
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