A nice example of rounding errors in positions introduced by sgroup. I will add patchsymm to init_lapw and give additional hints about possible rounding errors of positions. However, patchsymm can only be active if you accept the struct-file from sgroup (because it needs the symmetry operations).
Am 20.09.2012 22:16, schrieb Stefaan Cottenier: > > 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 -- P.Blaha -------------------------------------------------------------------------- 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 WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------