Yordy, Bruce
Apparently Atoms doesn’t like it
that the beta angle in a monoclinic cell is 90 degrees. When I change the beta
angle to 91 degrees or even 90.0001 (and change nothing else), Atoms runs
normally. It’s interesting that although Artemis says it has written a
message nothing shows up in the messages palette but the echo palette does show
that an error was caught.
Carl
From:
ifeffit-bounces@millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Yordy Licea Fonseca
Sent: Saturday, November 15, 2008
6:36 PM
To:
ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] about
wolframite crystallographic file
Hi all,
As soon as I load this attached CIF crystallographic file from
ISCD in Artemis0.8.012 the software says:
"Artemis trapped one or more errors! Error message dumped to
screen."
I can`t go on runnig Atoms as it seems to be a problem with the file. I
have read the suggestion made in FAQ, but I can not manage to find the
error.
Could you help me, please?
It would be nice once the problem been fixed to add this structure to
Matt's atoms.inp database.
Thanks you very much, Yordy
--
Yordy E. Licea Fonseca
Departamento de Físico-Química
Instituto de Química-IQ/UFRJ
Laboratório de Catálise Heterogênea
Brasil
Email: yliceafonseca@gmail.com