> To clarify further, I will summarize the problem. I assumed (correctly, as you > stated) that spg_refine_cell puts the cell into spglib's "native" setting. I > then compared the symmetry operations in the spglib database to those in > OpenBabel's database. I found that they were the same in almost all cases, > except for groups indexed by Hall symbols B -2bc, R 3 -2", F 4d 2 3 and P 4 2 > 3 -1n". Which means that for these four groups, when we use spg_refine_cell, > we obtain a cell which is not compatible with OpenBabel.
As I wrote, I think OpenBabel or spglib has wrong database. It's not a matter of compatibility. > What is worse, 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. When I repeated > this procedure later, it detected -F 4c 2 3. This kind of thing did not happen > with -P 3*. The space group type itself is different. So it can be a bug of spglib. You can use findsym (http://stokes.byu.edu/iso/isotropy.php) to determine space group type instead of spglib, and if the result dones't agree with spglib, it is highly possible that bug is in spglib. If the bug in spglib is clear, I will fix it. > Should we try to use only one of these libraries? I have no idea. Togo > > 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 > [email protected] > https://lists.sourceforge.net/lists/listinfo/avogadro-devel -- Atsushi Togo http://atztogo.github.com/ [email protected] ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
