[Pw_forum] Re :different magnetism with different ibravis

Swati Khatta swati.khatta at gmail.com
Wed Apr 15 07:19:50 CEST 2015

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.

swati khatta
panjab University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150415/2d81d576/attachment.html>

More information about the users mailing list