[Wien] runafm

[Peter Blaha]

 > This structure does not have inversion symmetry, the symmetry operation
 > that relates the up and dn spin atoms is
 > -1 0 0  0.5
 > 0 -1 0  0.5
 > 0 0 -1  0.1656

This is certainly NOT a valid symmetry operation!

How is the structure of the non-magnetic (or ferromagnetic) case ?
Are the 4 U equivalent ?

Pablo de la Mora schrieb:
> I found a problem with the 'runafm', this program runs fine with Cr, but 
> with U in an ortorhombic symmetry and antiferromangetic arrangement it 
> does not; it puts magnetic moment into the interstitial region.
> Below are the struct and inst files
> This structure does not have inversion symmetry, the symmetry operation 
> that relates the up and dn spin atoms is
> -1 0 0  0.5
> 0 -1 0  0.5
> 0 0 -1  0.1656
> running with runsp it gives no magnetic moment in the interstitial, but 
> with runafm the moment increases.
> grep :MM *scf
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.11726
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -3.11726
> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.39863
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -2.39863
> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.01120
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.40694
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -2.40694
> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   -0.01120
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -1.02171
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.14755
> :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -3.14755
> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   -1.02171
> 
> The first two are with runafm and the next ones are with runafm. A 
> similar problem happens starting with runafm.
> 
> struct:
> Antiferro U
> P   LATTICE,NONEQUIV.ATOMS:  231_Pmn21
> MODE OF CALC=RELA unit=ang
>   7.948191 12.935180 13.647608 90.000000 90.000000 90.000000
> ATOM  -1: X=0.50000000 Y=0.76010000 Z=0.79030000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.00000000 Y=0.23990000 Z=0.29030000
> U 1        NPT=  781  R0=0.00000500 RMT=   2.50000   Z: 92.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
> ATOM  -2: X=0.00000000 Y=0.73990000 Z=0.37530000
>           MULT= 2          ISPLIT= 8
>       -2: X=0.50000000 Y=0.26010000 Z=0.87530000
> U 2        NPT=  781  R0=0.00000500 RMT=   2.50000   Z: 92.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>    4      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 0 0 0.50000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>        3
>  1 0 0 0.50000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>        4
> 
> inst
> U 1
> Rn 3
> 5, 3,3.0  N
> 5, 3,0.0  N
> 6, 2,1.0  N
> 6, 2,0.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> U 2
> Rn 3
> 5, 3,0.0  N
> 5, 3,3.0  N
> 6, 2,0.0  N
> 6, 2,1.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> ****     End of Input
> ****     End of Input
> 
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-- 

                                       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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