[Ifeffit] about wolframite crystallographic file

[Ponader, Carl W Dr]

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 at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Yordy Licea Fonseca
Sent: Saturday, November 15, 2008 6:36 PM
To: ifeffit at 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 
Rio de Janeiro, RJ, CEP 21.949-909 
Brasil 
Email: yliceafonseca at gmail.com

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