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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html