Hello QE users,
As I understood that thestarting_magnetization is used to break the spin
symmetry and can affect the solution. When I did a simple calculation
changing starting_magnetization, it always converged to the same ground
state. However, I noticed that for other structures, this is not the
case. Since there are many local minima, the starting_magnetization
value determines on what magnetic solution the calculation converges to.
So my question is then how we should choose it? For example, I am trying
to simulate a Cu dopant in ZnS. Since Cu2+ has 9 electron in its 3d
subshell, a neutral dopant then only has 1 unpaired electron. So, should
I expect 1 Bohr mag/cell? When I set tot_charge=-1 to simulate a charged
defect, I got everything as 0.0000 as expected since there will be no
unpaired electron. But simulating the neutral dopant, I am getting 0.00
total and absolute magnetization. Inspecting the projwfc.x output, I see
that the dopant atom has 0.0018 polarization. Why is this the case? Why
not the polarization is 1.00 or close to 1?
My second question is how I can correctly convert my expected
magnetization to starting magnetization value. For example, if I expect
the magnetization per cell to be 3 Bohr magneton, what should I choose
as the starting_magnetization? It seems total magnetization, absolute
magnetization, polarization etc. are in Bohr magneton unit but not the
starting_magnetization. I cannot choose starting_magnetization = 3 since
it should be between -1 to +1. So, how to choose starting_magnetization
in this case?
Sincerely,
Abdul Muhaymin,
Graduate(MS) Student, Institute of Materials Science and Nanotechnology,
Bilkent University, Ankara
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