[Wien] 'symmetry' in 12.1
Parker, David S.
parkerds at ornl.gov
Thu Sep 20 22:33:02 CEST 2012
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
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