spin-orbit coupling
Posted: Wed Feb 09, 2022 10:23 am
Dear all,
I have already done the GW calculations without considering the spin-orbit coupling for a two-dimensional material. Now I want to include the spin-orbit effect as well:
1) Should I just import SOC in espresso input files or should I make changes to Yambo inputs as well?
2) Do I have to do all the convergence tests for GW calculations again from the beginning or can I use the same convergent parameters obtained from the GW calculations without spin-orbit effect?
Thanks & Regards ,
Mitra Helmi
I have already done the GW calculations without considering the spin-orbit coupling for a two-dimensional material. Now I want to include the spin-orbit effect as well:
1) Should I just import SOC in espresso input files or should I make changes to Yambo inputs as well?
2) Do I have to do all the convergence tests for GW calculations again from the beginning or can I use the same convergent parameters obtained from the GW calculations without spin-orbit effect?
Thanks & Regards ,
Mitra Helmi