The ABINIT Users Mailing List ( CLOSED )

[v.sokhan@imperial.ac.uk]

Sorry, forgot to add: symmetry in this case if defined in the subroutine 
symlist_bcc.F90 (in the 02geometry folder of the 5.1.3 distribution). The 
actual check is done by calculating the square of distance between two 
vectors, n_axes (calculated from the system) and n_axest ('probe' vector). 
For space group #217 the n_axes should be
  0 12  0  0  0  0  1  1  3 16
  0  0  0  0  0  0 12  0  0  3
  0  0  0  0  0  0  0  0  0  0  0
(according to symlist_bcc.F90 in 02geometry folder)

Now, without rprim (commented out) abinit gives
n_axes:
  0  6  0  0  0  0  0  1  3  8
  0  0  0  0  6  0  0  0  0  0
  0  0  0  0  0  0  0  0  0  0  0
which gives P-43m, as printed.

with rprim included 
n_axes:
  0  0  0  0  0  0  1  1  0  4
  0  0  0  0  5  1  0  0  0  0
  0  0  0  0  0  0  0  0  0  0  0
which does not correspond to any known group, of course.
Cheers,

Vlad