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Re: [magCIF] MagCIF in Jana2006
- To: "'Discussion list for the magnetic CIF dictionary project'" <magcif@iucr.org>
- Subject: Re: [magCIF] MagCIF in Jana2006
- From: "Vaclav Petricek" <petricek@fzu.cz>
- Date: Mon, 7 Jul 2014 08:39:37 +0200
- In-Reply-To: <33B21CD0-ECB7-4AAA-B1FA-B5CE1804591C@digis.net>
- References: <001e01cf9523$7eb9e620$7c2db260$@fzu.cz><33B21CD0-ECB7-4AAA-B1FA-B5CE1804591C@digis.net>
Dear Branton, |1) The ISOTROPY suite currently use the older multiplicity/order tags. But it will |not be difficult to change to the new tags, especially since we only write (not |read) them. I agree. Both definitions are already accepted by Jana2006 for reading but for output we have to follow CheckCIF program which asks the new form. |2) The coreCIF definition of _atom_site_site_multiplicity suggests that it is |independent of centering and other setting transformations (standard or non- |standard). My interpretation of this definition is that one should always present |the site multiplicity of the conventional (not primitive) cell. Do I understand this |correctly??? I understand your point. But for calculation of structure factors, density and other global characteristics we prefer the definition of multiplicity as a number of atoms generated from the actual atomic position by all symmetry operations including non-standard centering operations to get the full cell contents. |3) Because time reversal does not affect atomic coordinates, it has no effect on |multiplicity. The multiplicity of a given site is determined by treating time- |reversed operators as though they were normal operators. I agree. With best regards, Vaclav |Best wishes, |Branton | | | |On Jul 1, 2014, at 5:56 AM, Vaclav Petricek wrote: | |> Dear all, |> |> Today I have finished a new version of Jana2006 which should read MagCIF |files from MAGNDATA and ISODISTORT. Moreover the new definition helped me |to considerably simplify the procedure for calling VESTA program from |Jana2006. Now it uses directly MagCIF files for commensurate and also |incommensurate cases. |> |> Generally the new version of Jana is accepting both definitions using as the |category separator '.' or '_'. The output from Jana uses the definition as made by |Branton. |> |> I have several notes concerning the tag: |> |> _atom_site_symmetry_multiplicity |> |> As this tag was used in different programs in different way two new tags have |been defined: |> |> _atom_site_site_symmetry_multiplicity |> _atom_site_site_symmetry_order |> |> For more details see: |> |> |http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_symme t |ry_multiplicity.html |> |> I think we should use the new definition. |> |> Another problem connected with multiplicities of different atoms is that we |should decide what to use in cases when non-standard setting is used. Each |additional non-standard centering vector multiplies the number of equivalent |atomic positions by two except of for the pure time inversion (0,0,0,-1) and the |time inversion combined with 1/2 shift in x4 (0,0,0,1/2,-1) for modulated |structure. This is the reason why Jana2006 is sometimes complaining about |multiplicities when some MagCIF files are imported. |> |> With best regards, |> Vaclav |> |> |> _______________________________________________ |> magCIF mailing list |> magCIF@iucr.org |> http://mailman.iucr.org/mailman/listinfo/magcif | |_______________________________________________ |magCIF mailing list |magCIF@iucr.org |http://mailman.iucr.org/mailman/listinfo/magcif _______________________________________________ magCIF mailing list magCIF@iucr.org http://mailman.iucr.org/mailman/listinfo/magcif
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- [magCIF] MagCIF in Jana2006 (Vaclav Petricek)
- Re: [magCIF] MagCIF in Jana2006 (Branton Campbell)
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