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spin index for Kohn-Sham Hamiltonian
Date: 2017/10/13 11:15
Name: Chen

Dear Prof. Ozaki,

I have difficulties in understanding the spin index stored in HS.out for non-collinear magnetic calculations. There are Hamiltonian matrix elements for four spin indexes, i.e., 0, 1, 2, 3. From analysis_example.c, I understand that spin=0 is for spin up while spin=1 is for spin down. I thought that spin=2 and spin=3 are for the couplings between spin up and spin down. So, the matrix elements for spin=2 should be the Hermitian conjugate of those for spin=3. However, it is not what I expected when I take a look at the matrix elements. Could you please explain it? Besides, I want to use the Kohn-Sham Hamiltonian to reproduce the band structure for non-collinear magnetic calculations. Any suggestion will be appreciated.

Best regards,

M. Chen
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Re: spin index for Kohn-Sham Hamiltonian ( No.1 )
Date: 2017/10/26 20:16
Name: Daniil

Hi,

You can find some related information in this thread:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2215

Best regards,
Daniil
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