[Wien] 'symmetry' in 12.1
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Sep 21 09:11:23 CEST 2012
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
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--
P.Blaha
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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/
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