[Re:03] How to get spin-orbit coupling energy using Akai-KKR

Posted on : November 05, 2016 (Sat) 10:46:40

by Administrator

In orded to get the energy due to spin-orbit coupling, the integration with respect to the energy have to be taken because spin-orbit coupling depends on the energy. The convenient method to do that is the following: In the main program spmain.f, you will see the variable f(mxl**2,ncmpx,ng,2). This contains all the information needed for energy integration. mxl is l+1, so if up to f-states are taken into account mxl=4. If the component atom is 1, ncompx=1, ng is given by the program (15 in the present setting) and the last index 2 indicates spin. The spin-orbit coupling are given also are given in a similar manner: angular momentum index from1 to mxl**2 for each atom. Also it has the index for the energy from 1 to ng. So what has to be done is to take the sum of spin-orbit coupling matrix elements with a weight f(l,icmp,n,ispin) where l runs from 1 to mxl**2 while n runs from 1 to ng. That's it.

KKR Administrator