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 >