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

[Bartek Wiendlocha]

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 <pblaha at 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 <fecher at uni-mainz.de  <mailto: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.tu     <mailto:wien-bounces at zeu im Auftrag von     Bartek Wiendlocha [bwiendlocha at tlen.pl <mailto:bwiendlocha at tlen.pl>]     Gesendet: Dienstag, 15. Mai 2018 15:20     An:   wien at zeus.theochem.tuwien.ac.a     <mailto:wien at 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 at zeus.theochem.tuwie <mailto:Wien at 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   Wien at 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:   blaha at 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   Wien at 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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