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

[Laurence Marks]

Actually I found it when doing it step by step, although the error was only
in the output. Peter is the expert on this....

On Tue, May 15, 2018 at 11:32 AM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> 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
>
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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