Dear Colleagues, Kindly help me to clarify the following: I was dealing with a system which in its ground pristine state should have a magnetic moment of zero. When I performed both scf and relax calculations of a simple 2-atom unit cell of the system, the total/absolute magnetic moments was indeed zero. However, on performing supercell scf/relax calculations (consisting of 128 atoms) for the same system, with the same pseudopotentials, while keeping all the calculation parameters used for 2-atom unit cell constant for the supercell (except for the k-points), the total (absolute) magnetization) are now ~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be zero, as obtained for the 2-atom cell. Could you please help to clarify this, perhaps, I am missing something?
Thank you very much for your kind attention. AT Raji. *please note that I sent the same request earlier but got no response up till now. -- --------- *Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate Studies (SIRCGS), University of South Africa (UNISA),* *Mucklenuek,* *Pretoria 0003,South Africa.------------* -- --------- *Abdulrafiu Tunde RAJI, PhD (Physics)School of Interdisciplinary Research and Graduate Studies (SIRCGS), University of South Africa (UNISA),* *Mucklenuek,* *Pretoria 0003,South Africa.Tel: +27-12-429-4201------------*
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