[Wien] DOS of Sr2RuO4

[gpzhang]

Dear Wien-users and developers,

I got a question about the DOS for the oxygen site (O1) in the plane in
Sr2RuO4. 
The position is at
ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000

I converged the results. When I try to plot the dos,  I find that
px and py partial dos are very different, but I expect they should be
more or less same since its pointgroup is mmm (neg. iatnr!!). I also
checked the local rotation matrix, which is unchanged after the
initialization.


I have also checked the mailing list and could find no detailed
information about this problem.



-------------The following is the structure file----------------

Sr2RuO4
B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm
MODE OF CALC=RELA unit=ang
  7.294913  7.294913 24.054333 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.14684000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.85316000
Sr         NPT=  781  R0=0.00001000 RMT=    2.1000   Z: 38.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000
O          NPT=  781  R0=0.00010000 RMT=    1.6500   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  -3: X=0.00000000 Y=0.00000000 Z=0.33810000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.66190000
O          NPT=  781  R0=0.00010000 RMT=    1.6500   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  -4: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Ru         NPT=  781  R0=0.00001000 RMT=    1.9500   Z: 44.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
---------------------------------------------------------


I would appreciat your help.

Best regards,

Guoping