Indeed, there is a small distortion, which lowers the symmetry. a change in the 'tol' value fixed the problem. Thanks for the quick response! best Bartek Wiendlocha Dnia 15 maja 2018 19:44 Peter Blaha <pbl...@theochem.tuwien.ac.at> napisał(a): Of course the error occurs always, also when running x symmetry. In init_lapw in batch mode, the error is catched automatically and init stops, while in the step-by-step initialization you are supposed to examine case.outputs by yourself and find the problem on your own. Just check the case.outputs file. The problem is that this site has "almost" C3v symmetry and not only C3i. The mirror planes and C2 operations are only slightly invalid and the test in symmetry was not accurate enough. Edit symmetry.f in SRC_symmetry and search for "tol". Change the value of tol from 1.d-3 to 1.d-4: tol=1.e-3 --> tol=1.e-4 and recompile. Thanks for reporting the problem. Am 15.05.2018 um 18:55 schrieb 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 <fec...@uni-mainz.de <mailto: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.tu <mailto:wien-bounces@zeu im Auftrag von Bartek Wiendlocha [bwiendlo...@tlen.pl <mailto:bwiendlo...@tlen.pl>] Gesendet: Dienstag, 15. Mai 2018 15:20 An: w...@zeus.theochem.tuwien.ac.a <mailto:wien@zeus.theoch 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.tuwie <mailto:w...@zeus.theochem.tuw urldefense.proofpoint.com urldefense.proofpoint.com < urldefense.proofpoint.com urldefense.proofpoint.com SEARCH the MAILING-LIST at: urldefense.proofpoint.com urldefense.proofpoint.com < urldefense.proofpoint.com urldefense.proofpoint.com -- 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 < www.numis.northwestern.edu> www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwest Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent < www.cfw.org www.cfw.org Co-Editor, Acta Cryst A ______________________________ Wien mailing list w...@zeus.theochem.tuwien.ac.a zeus.theochem.tuwien.ac.at zeus.theochem.tuwien.ac.at SEARCH the MAILING-LIST at: www.mail-archive.com www.mail-archive.com -- ------------------------------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: www.wien2k.at www.wien2k.at WWW: www.imc.tuwien.ac.at www.imc.tuwien.ac.at ______________________________ Wien mailing list w...@zeus.theochem.tuwien.ac.a zeus.theochem.tuwien.ac.at zeus.theochem.tuwien.ac.at SEARCH the MAILING-LIST at: www.mail-archive.com www.mail-archive.com
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