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Posted: **Mon Aug 05, 2024 4:31 am**

Hi,
I have performed a spin-orbit coupling calculation and obtained the spin-orbit coupling matrix elements shown below from OUTCAR. How do I interpret these matrices and get the spin-orbit coupling constants/strengths from these matrices? Thanks!

Code: Select all

 Spin-Orbit-Coupling matrix elements

 Ion:    1  E_soc:     -0.0305565
 l=   1
     0.0000000    -0.0001316    -0.0001343
    -0.0001316     0.0000000    -0.0001316
    -0.0001343    -0.0001316     0.0000000
 l=   2
     0.0000000    -0.0012074     0.0000000    -0.0012074    -0.0033219
    -0.0012074     0.0000000    -0.0025589    -0.0016114    -0.0012074
     0.0000000    -0.0025589     0.0000000    -0.0025589     0.0000000
    -0.0012074    -0.0016114    -0.0025589     0.0000000    -0.0012074
    -0.0033219    -0.0012074     0.0000000    -0.0012074     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

Posted: **Mon Aug 05, 2024 12:51 pm**

Hi,

Thanks for reaching out. The definition of the SOC matrices is given on the LSORBIT wiki page. Unfortunately, it is unclear to me what you mean with spin-orbit coupling strength or constant in this context. I might be able to comment on it if you could provide a definition. To the best of my knowledge, there is currently no standard output that would qualify as a SOC strength or constant.

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Extract Spin-orbit coupling constant from OUTCAR

Extract Spin-orbit coupling constant from OUTCAR

Re: Extract Spin-orbit coupling constant from OUTCAR