Physical meaning of Spin-Orbit-Coupling matrix elements
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Physical meaning of Spin-Orbit-Coupling matrix elements
Hi,
I did a Spin-orbit coupling included calculation and got the "Spin-Orbit-Coupling matrix elements" output in the OUTCAR as following:
Ion: 1
l= 1
0.0000000 -0.9361646 -0.9375252
-0.9361646 0.0000000 -0.9335295
-0.9375252 -0.9335295 0.0000000
l= 2
0.0000000 -0.0032798 0.0000000 -0.0038162 -0.0099388
-0.0032798 0.0000000 -0.0092811 -0.0034199 -0.0032864
0.0000000 -0.0092811 0.0000000 -0.0083653 0.0000000
-0.0038162 -0.0034199 -0.0083653 0.0000000 -0.0011943
-0.0099388 -0.0032864 0.0000000 -0.0011943 0.0000000
l= 3
0.0000000 -0.0076429 0.0000000 0.0000000 0.0000000 -0.0082498 -0.0463040
-0.0076429 0.0000000 -0.0125139 0.0000000 -0.0109340 -0.0227420 -0.0061167
0.0000000 -0.0125139 0.0000000 -0.0300528 -0.0062111 -0.0123419 0.0000000
0.0000000 0.0000000 -0.0300528 0.0000000 -0.0335391 0.0000000 0.0000000
0.0000000 -0.0109340 -0.0062111 -0.0335391 0.0000000 -0.0135615 0.0000000
-0.0082498 -0.0227420 -0.0123419 0.0000000 -0.0135615 0.0000000 -0.0080843
-0.0463040 -0.0061167 0.0000000 0.0000000 0.0000000 -0.0080843 0.0000000
I'm wondering if anyone could kindly explain what' the physical meaning of the matrix? Any reference elaborate on that?
Thanks,
Wei
I did a Spin-orbit coupling included calculation and got the "Spin-Orbit-Coupling matrix elements" output in the OUTCAR as following:
Ion: 1
l= 1
0.0000000 -0.9361646 -0.9375252
-0.9361646 0.0000000 -0.9335295
-0.9375252 -0.9335295 0.0000000
l= 2
0.0000000 -0.0032798 0.0000000 -0.0038162 -0.0099388
-0.0032798 0.0000000 -0.0092811 -0.0034199 -0.0032864
0.0000000 -0.0092811 0.0000000 -0.0083653 0.0000000
-0.0038162 -0.0034199 -0.0083653 0.0000000 -0.0011943
-0.0099388 -0.0032864 0.0000000 -0.0011943 0.0000000
l= 3
0.0000000 -0.0076429 0.0000000 0.0000000 0.0000000 -0.0082498 -0.0463040
-0.0076429 0.0000000 -0.0125139 0.0000000 -0.0109340 -0.0227420 -0.0061167
0.0000000 -0.0125139 0.0000000 -0.0300528 -0.0062111 -0.0123419 0.0000000
0.0000000 0.0000000 -0.0300528 0.0000000 -0.0335391 0.0000000 0.0000000
0.0000000 -0.0109340 -0.0062111 -0.0335391 0.0000000 -0.0135615 0.0000000
-0.0082498 -0.0227420 -0.0123419 0.0000000 -0.0135615 0.0000000 -0.0080843
-0.0463040 -0.0061167 0.0000000 0.0000000 0.0000000 -0.0080843 0.0000000
I'm wondering if anyone could kindly explain what' the physical meaning of the matrix? Any reference elaborate on that?
Thanks,
Wei
Last edited by CMG on Tue Mar 29, 2011 3:37 am, edited 1 time in total.
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- Global Moderator
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Re: Physical meaning of Spin-Orbit-Coupling matrix elements
Hi,
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