Yordy, I'll look into this when I get a chance, but that might not be until later in the week (I am on travel at the moment). B -- Bruce Ravel ----------------------------------- bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at Brookhaven National Laboratory Building 535A Upton NY, 11973 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ -----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov on behalf of Yordy Licea Fonseca Sent: Sat 11/15/2008 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 Rio de Janeiro, RJ, CEP 21.949-909 Brasil Email: yliceafonseca@gmail.com

Dear Yordy, this error message actually occured because the crystallographic data in the .cif file is somewhat ambigous. The space group is P 2/c (number 13), which is a monoclinic cell (with two different settings, as additional complication: unique axis b or c). Now, if you look in the .cif file, the unit cell parameters are given as follows: -- snip _cell_length_a 4.6698(9) _cell_length_b 5.6873(23) _cell_length_c 4.9515(17) _cell_angle_alpha 90. _cell_angle_beta 90.(0) _cell_angle_gamma 90. -- snip You can see, that in the cif file, all angles are 90.0000 degrees. This however would be an orthorhombic cell, not a monoclinic. That's exactly the contents of the Artemis/Atoms error message: "Monoclinic cells have all unequal axes and one non-right angle. Unknown setting for a monoclinic cell. Fatal error(s) in cell parameters." The atoms code in this case is not able to determine the setting of the monoclinic cell, because it cannot find the unique axis. For humans, the unique axis is denoted by the standard deviation (0) behind beta, making it unique axis b. This however is not interpreted by Artemis. This means, that you have to tell Artemis in some way, which angle deviates from 90°. For this, I usually change the beta angle in the cif file by some tiny amount, to -say- 90.0001 degrees. This is far below the standard deviation, so it's crystallographically still valid. -- snip _cell_angle_alpha 90. _cell_angle_beta 90.0001(0) _cell_angle_gamma 90. -- snip Cheers, dominik Yordy Licea Fonseca wrote:

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@gmail.com mailto:yliceafonseca@gmail.com

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-- Dr. Dominik Samuelis d.samuelis@fkf.mpg.de Max-Planck-Institut für Festkörperforschung Max Planck Institute for Solid State Research Heisenbergstr. 1 70569 Stuttgart Germany Phone +49-711-689-1769 Fax +49-711-689-1722 Web http://www.fkf.mpg.de/maier/