[Wien] error in symmetry step (not seen by sgroup)

[Fecher, Gerhard]

Strange, just as a diagnostic
it seems the error appears only when running batch initialisation
I do not see it when using step by step initialisation in w2web
or running x symmetry directly from the command line

also strange, when converting the structure to P1 then sgroup finds space group 146 instead of 148
but the batch initialisation has the same problem (indeed after accepting the structure from sgroup)
again, no error from x symmetry only from batch initialisation

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Bartek Wiendlocha [bwiendlocha at tlen.pl]
Gesendet: Dienstag, 15. Mai 2018 15:20
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] error in symmetry step (not seen by sgroup)

Dear Wien2k Users & Developers,

I have a strange problem with the symmetry step (during the initialization procedure), seems not to be reported to the mailing list before.
My original system was rather a big one, so I created a smaller struct file to track the error (attached).
Struct file was checked with sgroup before initialization, there are no problems with rounding of positions as well.

During the initialization, symmetry reports the error:
---------- ERROR ------------------
ERROR: (multiplicity of atom           2 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT:           1  ISYM:          12  NSYM           6
ERROR: Check your struct file with    x sgroup
---------- ERROR ------------------

Space group is #148 R-3 with 6 symmetry operations. In the attached struct file there are 2 inequivalent positions: (6f) and (1a) =(0,0,0). If you remove the 1a atom, symmetry has no problems, but when (1a) is present, error pops up. It looks like symmetry wants to have 12 symm operations, instead of 6 (?).
Is there an error in the symmetry program or how can I deal with such a structure?

best,

Bartek Wiendlocha
Department of Condensed Matter Physics
AGH University of Science and Technology
Krakow, Poland