[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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