Dear all, I am doing LSDA calculations for transition metal doped ZnSe to investigate ferromagnetism. but I am getting confused with my results as the total magnetization comes out be negative and absolute magnetization positive and as I change the ibravis =2 to ibravis= 1 taking into account that doping concentration should be same . But in this case magnetization values comes different for different ibravis .Now I am getting confused which supercell of which ibravis should be taken for calculations and why my total magnetization comes negative. Regards
swati khatta panjab University chandigarh
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