[Wien] The coordinations of Oxygen in SrMnO3(P63/mmc)

[Peter Blaha]

Your O2 position should be a "6h" position and must be (x,2x,0.25)

This is what you indicated below. However, the first position in your
struct file is:
ATOM  -5: X=0.82010728 Y=0.64021630 Z=0.25000000

and here y is NOT EXACTLY (2x -1) (structgen takes this as a "12j" position)

Change this position to eg:
ATOM  -5: X=0.82010728 Y=0.64021456 Z=0.25000000



> Dear all wien2k users,
>  
> I input the structural parameters of SrMnO3(P63/mmc) by wien2k-04, as followed,
> 10.170132 10.170132 17.009621 90.000000 90.000000 120.000000
> Sr1 (0, 0, 0)
> Sr2(1/3, 2/3, 0.25)
> Mn(1/3, 2/3, 0.6138)
> O1(0.5, 0, 0)
> O2(0.8201, 0.6402, 0.25)
> 
> then create the case.struct file, as followed,
> -------------------------------------------------------------- 
> SrMnO3                                                      
> H   LATTICE,NONEQUIV.ATOMS:  5194_P63/mmc                   
> MODE OF CALC=RELA unit=bohr
>  10.170132 10.170132 17.009621 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 2          ISPLIT= 4
> ATOM  -1:X= 0.00000000 Y=0.00000000 Z=0.50000000
> Sr1        NPT=  781  R0=0.00001000 RMT=    1.8000   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=0.33333333 Y=0.66666667 Z=0.25000000
>           MULT= 2          ISPLIT= 4
> ATOM  -2:X= 0.66666667 Y=0.33333333 Z=0.75000000
> Sr2        NPT=  781  R0=0.00001000 RMT=    1.8000   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  -3: X=0.33333333 Y=0.66666667 Z=0.61385572
>           MULT= 4          ISPLIT= 4
> ATOM  -3:X= 0.66666667 Y=0.33333333 Z=0.38614428
> ATOM  -3:X= 0.66666666 Y=0.33333333 Z=0.11385572
> ATOM  -3:X= 0.33333334 Y=0.66666667 Z=0.88614428
> Mn         NPT=  781  R0=0.00005000 RMT=    1.6000   Z: 25.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.50000000 Y=0.00000000 Z=0.00000000
>           MULT= 6          ISPLIT= 8
> ATOM  -4:X= 0.50000000 Y=0.50000000 Z=0.50000000
> ATOM  -4:X= 0.00000000 Y=0.50000000 Z=0.50000000
> ATOM  -4:X= 0.00000000 Y=0.50000000 Z=0.00000000
> ATOM  -4:X= 0.50000000 Y=0.00000000 Z=0.50000000
> ATOM  -4:X= 0.50000000 Y=0.50000000 Z=0.00000000
> O 1        NPT=  781  R0=0.00010000 RMT=    1.7000   Z:  8.0
> LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
>                      0.0000000-0.8660254-0.5000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -5: X=0.82010728 Y=0.64021630 Z=0.25000000
>           MULT=12          ISPLIT= 8
> ATOM  -5:X= 0.17989272 Y=0.35978370 Z=0.75000000
> ATOM  -5:X= 0.17989098 Y=0.82010728 Z=0.75000000
> ATOM  -5:X= 0.82010902 Y=0.17989272 Z=0.25000000
> ATOM  -5:X= 0.64021630 Y=0.82010728 Z=0.75000000
> ATOM  -5:X= 0.35978370 Y=0.17989272 Z=0.25000000
> ATOM  -5:X= 0.35978370 Y=0.17989098 Z=0.25000000
> ATOM  -5:X= 0.64021630 Y=0.82010902 Z=0.75000000
> ATOM  -5:X= 0.82010902 Y=0.64021630 Z=0.25000000
> ATOM  -5:X= 0.17989098 Y=0.35978370 Z=0.75000000
> ATOM  -5:X= 0.17989272 Y=0.82010902 Z=0.75000000
> ATOM  -5:X= 0.82010728 Y=0.17989098 Z=0.25000000
> O 2        NPT=  781  R0=0.00010000 RMT=    1.7000   Z:  8.0
> --------------------------------------------------------------
> 
> The problem is that the coordinations of the No.5 atom (O 2) is wrong, repeated twice. why? could you tell me if you know? Thanks
> 
> 
> 
> 
> 
>         wuxiang
>         wuxiang at ihep.ac.cn
>           2005-11-24
> 
> 
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> 


                                      P.Blaha
--------------------------------------------------------------------------
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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