[Wien] 'symmetry' in 12.1

[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