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LzSz only spin-orbit coupling in collinear spin calculation? Date: 2019/11/27 14:41 Name: Asako Terasawa Hello, I was wondering if OpenMX can treat spin-orbit coupling in collinear DFT calculation. As I understand from the manual the option of spin-orbit coupling is only valid when non-collinear DFT is on. It may be possible to, however, include the term of LzSz term into collinear Hamiltonian, because there is no transfer integral between up and down spins when we neglect x and y components. So I would like to suggest that LzSz term will be included in collinear DFT calculation of OpenMX in near future, because I want to treat 4f state with s-o coupling with collinear treatment. Otherwise, please let us know other options if available. Best regards, Asako Terasawa

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Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.1 ) Date: 2019/11/27 22:39 Name: T. Ozaki Hi, As an alternative way, we are going to release a second variational scheme which can be performed in the following way: First, the SCF calculation is performed by the collinear DFT. Second, with the SCF charge the one-shot diagonalization is performed in the non-collinear DFT with SOI. Also, your suggestion might be useful for such a case as you mentioned, and worth considering in future development. Regards, TO Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.2 ) Date: 2020/01/17 03:04 Name: Alireza Baradaran  <a.baradaran@ut.ac.ir> Hello Could you explain what you said "First, the SCF calculation is performed by the collinear DFT. Second, with the SCF charge the one-shot diagonalization is performed in the non-collinear DFT with SOI." explain more. I did not understand how to implement the solution you have proposed. thank you Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.3 ) Date: 2020/01/17 05:53 Name: T. Ozaki Hi, The treatment is called second variational method and available in Ver. 3.9 as explained at http://www.openmx-square.org/openmx_man3.9/node114.html Regards, TO Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.4 ) Date: 2020/01/19 03:13 Name: Alireza Baradaran  <a.baradaran@ut.ac.ir> Thank you professor Ozaki Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.5 ) Date: 2020/01/19 03:12 Name: Alireza Baradaran  <a.baradaran@ut.ac.ir> Dear Professor Ozaki I read the procedure you mentioned, but at the second(final) step that we run a NC computing based on spin-polarized SCF output, only one XXX.BANDDAT1 file create it seems these steps couldn't separate band structure related to spin-up and spin-down from each other. This is true? Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.6 ) Date: 2020/01/19 07:41 Name: Po-Hao  <chang.pohao@gmail.com> Hi Alireza In the presence of spin-orbit coupling, spin up and down are coupled. They are not eigenstates anymore. Please refer to the previous discussion. http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2505 Po-Hao Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.7 ) Date: 2020/01/19 22:41 Name: Alireza Baradaran  <a.baradaran@ut.ac.ir> Thank you P-Hao

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