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 <fec...@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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Bartek > Wiendlocha [bwiendlo...@tlen.pl] > Gesendet: Dienstag, 15. Mai 2018 15:20 > An: wien@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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0Isp > jZ-VNidVjyZqI&s=SH-n4bK9eJe_2DkJ0sJ0bgi58SoJp2VKU-Cd9ytGQgQ&e= > SEARCH the MAILING-LIST at: https://urldefense.proofpoint. > com/v2/url?u=http-3A__www.mail-2Darchive.com_wien- > 40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0Isp > jZ-VNidVjyZqI&s=n6NCHyy6hmQyqWUCeF9VzdK104aqjmSqxgxVO_Ip_5M&e= > -- 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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