Hi Jure, I have a question though I'm not a crystallographer. What do you mean "Most of the conventions are the same, except for groups with Hall symbols B -2bc, R 3 -2", F 4d 2 3 and P 4 2 3 -1n"?
> I tried taking a cubic cell, choosing > F 4d 2 3, placing a single atom and calling Fill Unit Cell, which uses > OpenBabel. After that, Perceive Spacegroup, which uses Spglib, detected >F -4c 2 3. I'm not sure what to do about this. The choice of axes and origin are arbitrary. So one of equivalent space group is chosen. I don't remember if there is a rule or not in spglib. Togo On Tue, Feb 11, 2014 at 8:05 PM, Jure Varlec <jure.var...@ki.si> wrote: > On Monday 10 of February 2014 18:31:34 Jure Varlec wrote: >> With that fixed, using >> OpenBabel should be OK, provided its conventions match those of Spglib. I >> will attempt to compare the transformations in the Spglib database with >> those of OpenBabel. > > I did the comparison. Most of the conventions are the same, except for groups > with Hall symbols B -2bc, R 3 -2", F 4d 2 3 and P 4 2 3 -1n. Can a > crystallographer please comment on this? I tried taking a cubic cell, choosing > F 4d 2 3, placing a single atom and calling Fill Unit Cell, which uses > OpenBabel. After that, Perceive Spacegroup, which uses Spglib, detected > F -4c 2 3. I'm not sure what to do about this. > > Regards > Jure > > > ------------------------------------------------------------------------------ > Android apps run on BlackBerry 10 > Introducing the new BlackBerry 10.2.1 Runtime for Android apps. > Now with support for Jelly Bean, Bluetooth, Mapview and more. > Get your Android app in front of a whole new audience. Start now. > http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk > _______________________________________________ > Avogadro-devel mailing list > Avogadro-devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-devel -- Atsushi Togo http://atztogo.github.com/ atz.t...@gmail.com ------------------------------------------------------------------------------ Android apps run on BlackBerry 10 Introducing the new BlackBerry 10.2.1 Runtime for Android apps. Now with support for Jelly Bean, Bluetooth, Mapview and more. Get your Android app in front of a whole new audience. Start now. http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
