[Wien] "could not determine loc rot matrix"

[Stefaan Cottenier]

Dear wien2k community,

I encounter a warning in the output of symmetry, see below. At first 
sight this has no harmful consequence, this case runs (mostly) fine. Do 
I have to worry about this?

Thanks,
Stefaan
--------------------

Original case.struct (one out of 10 inequivalent positions):

(--snip--)
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 3          ISPLIT=-2
      -3: X=0.50000000 Y=0.00000000 Z=0.50000000
      -3: X=0.50000000 Y=0.50000000 Z=0.00000000
Ga3        NPT=  781  R0=0.00050000 RMT=    2.2900   Z: 31.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
(--snip--)

Warning message in case.outputs (only for this position a warning is given):

 ATOM:          -3
Ga3        operation #  1     1
Ga3        operation #  3     2 || x
Ga3        operation #  4     2 || y
Ga3        operation #  5     2 || z
Ga3        operation # 15     m n 011
Ga3        operation # 17     m n 0-11
Ga3        operation # 32     S4 || x
Ga3        operation # 46     S4 || x
  pointgroup is -42m (neg. iatnr!!)
  axes should be: -4 || z, 2 || x
  z-rotation vector:  1.0000  0.0000  0.0000
  y-rotation vector:  1.0000  0.0000  0.0000    1
  x2 is not ortogonal to z2
  COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
  z-rotation vector:  1.0000  0.0000  0.0000
  y-rotation vector:  0.0000  1.0000  0.0000    1
LOCAL ROT MATRIX:       NEW                                OLD
           0.0000000 0.0000000 1.0000000      0.0000000 0.0000000 1.0000000
           1.0000000 0.0000000 0.0000000      1.0000000 0.0000000 0.0000000
           0.0000000 1.0000000 0.0000000      0.0000000 1.0000000 0.0000000
lm: 0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 ==============================================

The content of case.in2_sy (are the LM combinations trustworthy after 
this warning? probably they are, as position 4 has the same -42m point 
group, no warnings, and the same LM's):

  0 0  4 0  4 4  6 0  6 4 -3 2
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6
  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6
  0 0  4 0  4 4  6 0  6 4 -3 2
 12.00          GMAX
NOFILE        FILE/NOFILE  write recprlist

In case.outputsgroup there is no warning for this position:

Sort number: 3
  Names of point group: -42m   -42m   D2d
  New basis vectors for this point group:
    0.0000   1.0000  0.0000  <--- 1
    0.0000   0.0000  1.0000  <--- 2
    1.0000   0.0000  0.0000  <--- 3

  Atom positions: 3
   0.00000000   0.50000000  0.50000000
   Ga3
   0.50000000   0.00000000  0.50000000
   Ga3
   0.50000000   0.50000000  0.00000000
   Ga3

And also case.struct_sgroup looks OK to me:

ATOM   3: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 3          ISPLIT=-2
       3: X=0.50000000 Y=0.00000000 Z=0.50000000
       3: X=0.50000000 Y=0.50000000 Z=0.00000000
Ga3        NPT=  781  R0=0.00050000 RMT=    2.2900   Z: 31.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000


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