Thanks Guido. I understand this starting_magnetization switch now. I
wasn't using DFT+U since I first wanted to see what happens without any
U correction and planned to use U correction later. But this is a good
suggestion to set a near 0 U value to have the occupation matrix in the
output. I will try this. Thank you
Sincerely,
Abdul
On 2/21/24 18:37, Abdul Muhaymin wrote:
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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