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
-------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091009/de27ff86/attachment.htm>