Dear QE Users,
I have calculated U of my model based on linear response approach, but I am yet
to understand whether filling up the single state (A1g) as proposed in the
tutorials
http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf
is universal for all systems. I have a system of boron nitride doped with
transition metals. Without imposing state on the singlet, the (A1g) tends to
have not the lowest state in the minority spin as seen below:
relax calculations:
spin 1
eigenvalues:
0.697 0.758 1.023 1.045 1.048
spin 2
eigenvalues:
0.021 0.023 0.042 0.110 0.118
My question is do i have to fill up the singlet state as recommended in the
tutorial or no need. Although I do not have any experimental results to define
the say the expected final outcome of the result (whether is semi-conducting,
insulator or metallic). I will equally need some physical evidence as to why
the imposition of the state on the singlet state.
Thank you
Yusuf Zuntu
PhD candidate
USM
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