[Wien] fsm -m 0.0 and AFM

白宇 baiyu1982 at ss.buaa.edu.cn
Wed Jul 18 11:07:34 CEST 2007


Dear Mr.Cottenier:
  Thank you for telling me that fsm -m 0 is not a good description of Antiferromagnetism.
  I have looked my case.inst file, however, I find a problem comparing with the NiO.inst in the faq. The O atom in my case.inst is:
O
He 3 5
2,-1,1.0
2,-1,1.0
2, 1,1.0
2, 1,1.0
2,-2,2.0
2,-2,0.0-----------ocuppation number of spin up not equal with spin down like in the NiO.inst
  Doesn't the O electronic structure all same in the case.inst file,or it depend on defferent structure?
  Further more, is there any paper about the occupation number in the case.inst file, I am not familiar with this quntuamn number.
  Thank you once again. 
 


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