[Wien] DOS of Sr2RuO4

[Peter Blaha]

Why should they be the same for this atom ?

An O at (0.5,0,0) has a Ru neighbor in x-direction (at 0,0,0), but none in
y direction (0.5,0.5,0) !!!

On the other hand, eg. Ru has identical neighbors in x and y direction
(the same O atoms), so WIEN gives only a "p-x,y" DOS.

> 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.

> 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



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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