[Wien] AFM calculation of superlattice

[qianlijie84]

Dear Peter Blaha, 
    I'm sorry to post my email to your private   I do some calcultions for the Co4/Cu4/Ni4 superlattices. But the result of the AFM calculation is unpre
dictable. I modify the Ni in *.in1c 
        Ni
       Ar 3 5
      3, 2,2.0  N
      3, 2,2.0  N
      3,-3,1.0  N   <=== spin flipped
      3,-3,3.0  N   <=== spin flipped
      4,-1,1.0  N
      4,-1,1.0  N
 The moments of the first three Ni layers become negative, but the fourth Ni layer remain plus . I have changed the spin of the Ni atom and the moment must be negative as expected. I try several times and the result remains the same.
  Any suggestion will be ok !
                                   ljqian


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