[Pw_forum] Re :different magnetism with different ibravis
swati.khatta at gmail.com
Wed Apr 15 07:19:50 CEST 2015
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.
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