[Wien] AFM calculation

[John Appleton]

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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