[Pw_forum] Total & absolute magnetization in 2-atom unit cell and corresponding supercell
mostafa.youssef at aucegypt.edu
Mon Aug 7 19:10:41 CEST 2017
Dear AT Raji,
A sample input file will help clarifying the issue.
My guess is that you are dealing with a system with complex potential
energy landscape and multiple local minima. If you know that the total
magnetization has to be zero and you are using smearing, then try giving
small magentization as intial guess (start_magnetization). You can also
constrain the total magnetization by tot_magnetization =0.
AUC, New Cairo, Egypt
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