Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0035306
l= 1
0.0000000 -0.0002085 -0.0002152
-0.0002085 0.0000000 -0.0002084
-0.0002152 -0.0002084 0.0000000
l= 2
0.0000000 -0.0000556 0.0000000 -0.0000526 -0.0004571
-0.0000556 0.0000000 -0.0002086 -0.0000410 -0.0000526
0.0000000 -0.0002086 0.0000000 -0.0002102 0.0000000
-0.0000526 -0.0000410 -0.0002102 0.0000000 -0.0000556
-0.0004571 -0.0000526 0.0000000 -0.0000556 0.0000000
Above is SOC matrix what is given at end of OUTCAR
what is syntax for ordering of d orbitals? (l = 2)
there are five rows and five columns of this matrix
For example, if I want to pick SOC coupling of dxy and dyz orbital from matrix, how to know which value is this in matrix
Overall, kindly mention the ordering of orbitals in row and column