Error in constraint non-collinear DFT calculations|
- Date: 2023/04/02 13:03
- Name: Yi-Feng Zhao
- Dear Openmx development and users,
Thanks for reading the mail.
These days I am using Openmx to calculate non-collinear DFT with magnetic constraint direction. The ferromagnetic order works well, and I obtain the magnetic ground state with the non-zero magnetic moment, which coincides with other works. However, when I switch the magnetic ground state with Neel, stripe, or zigzag antiferromagnetic orders, the local magnetic moment changed too small even to zero, and the magnetic direction was also random. Furthermore, when I increase the constraint coefficient, the case became not converge.
I would like to know how to handle this problem. If anyone can give me some suggestions, it is a lot for me.