[Wien] "could not determine loc rot matrix"

[Peter Blaha]

This is just an information.
It finds the highest symmetry element (S4) along x.
Then it takes the "first"  2, which is, however, also along x and thus 
the program detects that these directions are not orthogonal. Thus the 
program looks for another "2", finds it along y, and proceeds.

> 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
> 
> 
> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------