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
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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
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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
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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
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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?
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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
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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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