I am trying to calculate the magnetic properties of transition metal compounds by using OpenMX. In order to analyze the electronic states of them in detail, I have calculated the partial DOS for each atom and obtained each Dos of projected d-orbitals, ****.PDOS.Tetrahedron.atom4.d1 ～ d5 without any trouble.
・My question
What states of the d-orbitals correspond to the numbers (d1～5) in output files? I guess d1=dz^2, d2=d_x^2-y^2, d3～5=dxy, dyz, dxz.
It would be nice if you could answer my question.
Sincerely,
Yasutaka Nishida
Page: [1]
Re: What states of the d-orbitals correspond to the numbers (d1～5) in output files?( No.1 )
Date: 2012/06/04 16:50
Name: T.Ohwaki
Dear Dr. Nishida,
I'm Ohwaki. Thank you for your question. Could you let me give an answer on behalf of Prof. Ozaki, please?
d orbitals, d1-d5, correspond to
d3z^2-r^2, dx^2-y^2, dxy, dxz, and dyz,
respectively. You can find this order of d orbitals in *.out file, "Decomposed Mulliken populations".
Thank you.
Re: What states of the d-orbitals correspond to the numbers (d1～5) in output files?( No.2 )
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What states of the d-orbitals correspond to the numbers (d1～5) in output files?
Re: What states of the d-orbitals correspond to the numbers (d1～5) in output files?