one side relaxation of magnetic system - magnetic moments
Posted: Thu Sep 19, 2013 11:48 am
Hello,
I would like to perform calculations of ferromagnetic iron surface but relaxing cell on one side only (I want to simulate bulk by freezing 2-3 bottom layers). I know that I should set LDIPOL = true and IDIPOL = 3, but what about magnetic moments? Could someone tell me how to simulate "bulk magnetic moments" in this frozen layers? When I did such calculations, magnetic moments on bottom atoms are the same as on the "surface" (top) atoms... I am sorry if the question is trivial but I did not find answer....
I would like to perform calculations of ferromagnetic iron surface but relaxing cell on one side only (I want to simulate bulk by freezing 2-3 bottom layers). I know that I should set LDIPOL = true and IDIPOL = 3, but what about magnetic moments? Could someone tell me how to simulate "bulk magnetic moments" in this frozen layers? When I did such calculations, magnetic moments on bottom atoms are the same as on the "surface" (top) atoms... I am sorry if the question is trivial but I did not find answer....