[Wien] 'symmetry' in 12.1
Gavin Abo
gsabo at crimson.ua.edu
Thu Sep 20 22:55:44 CEST 2012
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
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