[Wien] AFM calculation

[Peter Blaha]

The "supergroup" struct file will be the "nonmagnetic" (or 
ferromagnetic) struct file. So setup a nonmagnetic example. In a AFM 
structure, usually the symmetry is less and some atoms (which were 
identically before) are now different (and one must label them as Fe1 and 
Fe2,...)
In your example, I think both symmetries will be identical (Please note,  
your example is not very well chosen. You have 3 layers, and they cannot 
be strictly antiferromagnetic (i.e. the total moment of your unitcell will 
never be zero (since you have 2 up and only 1 dn spin atoms!)



> Dear WIEN2k users,
>   I am started using WIEN2k about a week ago. I've tried the examples in the manual and they worked fine. I tried to use w2web to initialize a calculation for a Fe(111) surface antiferromagnetic (AFM) calculation. However it asked me to supply ''case.struct_supergroup'' file (after editing case.inst) . I looked at the examples in the directory /SRC_afminput/ but I still can't figure out the supergroup the (111) layers. I have read the text in pg 45 of the UG.Can any user kindly tell me how to construct a supergroup for the case.struct file below. OR how can I generate the file case.inclmopy from afminput and feed it to clmcopy
>   Thank you very much in advance.
>   J. Appleton
>    
>   My_Cu_111
> H   LATTICE,NONEQUIV.ATOMS:  3
> MODE OF CALC=RELA unit=bohr
>   6.130616  6.130616 60.000000 90.000000 90.000000120.000000
> ATOM  -1: X=0.33333300 Y=0.66666667 Z=0.91657289
>           MULT= 1          ISPLIT= 4
> Cu1        NPT=  781  R0=0.00010000 RMT=    2.7000   Z: 29.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 4
> Cu2        NPT=  781  R0=0.00010000 RMT=    2.7000   Z: 29.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.66666666 Y=0.33333333 Z=0.08342711
>           MULT= 1          ISPLIT= 4
> Cu3        NPT=  781  R0=0.00010000 RMT=    2.7000   Z: 29.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    6      NUMBER OF SYMMETRY OPERATIONS
> -1 1 0-0.0000007
> -1 0 0-0.0000003
>  0 0 1 0.0000000
>        1
> -1 1 0-0.0000007
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        2
>  0-1 0-0.0000003
> -1 0 0-0.0000003
>  0 0 1 0.0000000
>        3
>  0-1 0-0.0000003
>  1-1 0 0.0000003
>  0 0 1 0.0000000
>        4
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        5
>  1 0 0 0.0000000
>  1-1 0 0.0000003
>  0 0 1 0.0000000
>        6
> 
> 
> 		
> ---------------------------------
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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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