Nice catch. On Thu, Sep 20, 2012 at 3:55 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote: > In the directory with the struct file, run in a terminal: > > x patchsymm > > You can rename "case.struct_new" to "case.struct" and use it. Compare > the old and new "case.struct". You should see that it corrects for example: > > ATOM 3: X=0.16666666 Y=0.00000000 Z=0.49999999 > > to > > ATOM 3: X=0.16666666 Y=0.00000000 Z=0.50000000 > > On 9/20/2012 2:33 PM, Parker, David S. wrote: >> I see this same error frequently and simply run init for these cases using >> the 10 version, this can then be run on scf with the 12 version. It tends >> to show up in supercell type calculations. All the best, David Parker >> >> On 9/20/12 4:16 PM, "Stefaan Cottenier" <Stefaan.Cottenier at UGent.be> >> wrote: >> >>> Dear wien2k community, >>> >>> I run into problems with the symmetry program in version 12.1. >>> Hereafter, you'll find a case.struct (a 3x1x1 ZnO supercell with one Mg >>> impurity at a Zn site) which was produced by 'x supercell' and treated >>> by 'x sgroup'. >>> >>> In version 12.1, this structure file produces error messages in >>> case.outputs: >>> >>> ---------- ERROR ------------------ >>> ERROR: (multiplicity of atom 9 )*(number of >>> pointgroup-operations) >>> ERROR: is NOT = (number of spacegroup-operations) >>> ERROR: MULT: 1 ISYM: 1 NSYM 2 >>> ERROR: Check your struct file with x sgroup >>> ---------- ERROR ------------------ >>> >>> There is no suspicious message in the compile.msg for symmetry, and no >>> other warnings or errors are produced. >>> >>> The same case.struct runs fine in 10.1, and produces a 'negative >>> position in rstruc -- please report' message in version 11.1. >>> >>> Does someone get similar problems with this case.struct and wien2k 12.1? >>> Or is it due to a local installation problem? >>> >>> The file hereafter is the smallest one I could find that gives this >>> problem. Put it in an empty directory, run 'x symmetry' and inspect >>> case.outputs -- that should produce the error (if at all). >>> >>> Thanks for testing, >>> Stefaan >>> >>> blebleble >>> CXZ LATTICE,NONEQUIV.ATOMS: 12 8 Cm >>> MODE OF CALC=RELA unit=bohr >>> 31.911957 33.394298 6.141459 90.000000 90.000000162.864562 >>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>> MULT= 1 ISPLIT=15 >>> Mg1 NPT= 781 R0=0.00005000 RMT= 1.76 Z: 12.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 2: X=0.55555555 Y=0.50000000 Z=0.50000000 >>> MULT= 1 ISPLIT=15 >>> Zn1 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 3: X=0.16666666 Y=0.00000000 Z=0.49999999 >>> MULT= 1 ISPLIT=15 >>> Zn2 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 4: X=0.72222222 Y=0.50000000 Z=0.00000000 >>> MULT= 1 ISPLIT=15 >>> Zn3 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 5: X=0.33333333 Y=0.00000000 Z=0.00000000 >>> MULT= 1 ISPLIT=15 >>> Zn4 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 6: X=0.88888889 Y=0.50000000 Z=0.50000001 >>> MULT= 1 ISPLIT=15 >>> Zn5 NPT= 781 R0=0.00005000 RMT= 1.87 Z: 30.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 7: X=0.38190000 Y=0.38190000 Z=0.00000000 >>> MULT= 1 ISPLIT=15 >>> O 1 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 8: X=0.93745555 Y=0.88190000 Z=0.50000000 >>> MULT= 1 ISPLIT=15 >>> O 2 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 9: X=0.54856666 Y=0.38190000 Z=0.49999999 >>> MULT= 1 ISPLIT=15 >>> O 3 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 10: X=0.10412222 Y=0.88190000 Z=0.00000000 >>> MULT= 1 ISPLIT=15 >>> O 4 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 11: X=0.71523333 Y=0.38190000 Z=0.00000000 >>> MULT= 1 ISPLIT=15 >>> O 5 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM 12: X=0.27078889 Y=0.88190000 Z=0.50000001 >>> MULT= 1 ISPLIT=15 >>> O 6 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> 2 NUMBER OF SYMMETRY OPERATIONS >>> 1 0 0 0.00000000 >>> 0 1 0 0.00000000 >>> 0 0 1 0.00000000 >>> 1 >>> 1 0 0 0.00000000 >>> 0 1 0 0.00000000 >>> 0 0-1 0.00000000 >>> 2 >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi