[Wien] [SPAM?] AFM calculation of Fe2O3

[swati chaudhury]

Dear all Wien users,
               I am trying to do afm calculation of Fe2O3 (167 R-3c). But I have got a message equivalent position not found 0.14807920   0.14807920 0.14807920 in case.outputafminput file and case.inclmcopy file is also blank. What is the wrong with the calculation? Is the structure file not correct or anything else? 
  At first step I have taken the following structure file: 
   
  Fe1: 0.14807920    0.14807920   0.14807920
          0.85192080    0.85192080   0.85192080
          0.64807920    0.64807920   0.64807920
          0.35192080    0.35192080   0.35192080
  O 2: 0.94375200    0.55624800   0.25000000
          0.55624800    0.25000000   0.94375200
          0.25000000    0.94375200   0.55624800
          0.05624800    0.44375200   0.75000000
          0.44375200    0.75000000   0.05624800
          0.75000000    0.05624800   0.44375200 
   
   After lstart this structure is changed to case.structure_supergroup. Then I have adopted a new structure file, which is given below:
   
  Fe1: 0.14807920    0.14807920   0.14807920
          0.85192080    0.85192080   0.85192080
  Fe2: 0.64807920    0.64807920   0.64807920
          0.35192080    0.35192080   0.35192080
  O:    0.94375200    0.55624800   0.25000000
          0.55624800    0.25000000   0.94375200
          0.25000000    0.94375200   0.55624800
          0.05624800    0.44375200   0.75000000
          0.44375200    0.75000000   0.05624800
          0.75000000    0.05624800   0.44375200 
  space groyup of the system 148 R-3m.
  Number of symmetry is 6, whereas in case.struct_supergroup it is 12. 
      case.inst file is also modified with flipping. case.inst file is given below (after flipping)
  Fe 1
  Ar 3
  3,  2,2.0  N
  3,  2,2.0  N
  3, -3,2.5  N 
  3, -3,0.0  N
  4, -1,1.0  N
  4, -1,0.5  N
  Fe 2
  Ar 3
  3,  2,2.0  N
  3,  2,2.0  N
  3, -3,0.0  N 
  3, -3,2.5  N
  4, -1,0.5  N
  4, -1,1.0  N
  O  3
  He 3
  2, -1,1.0  N
  2, -1,1.0  N
  2,   1,1.0  N 
  2,   1,1.0  N
  2, -2,1.0  N
  2, -2,1.0  N
  Please suggest.
  Thanks in advance.
  Swati.
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