I'm using DFT+U on VASP to study 2D materials with magnetic properties, some being ferromagnetic and some antiferromagnetic. I was able to relax the magnetic structures. I was also able to obtain stress-strain curves for the non-magnetic states of the materials, by turning off spin-polarisation (straining the cell in one direction and re-optimising the atomic positions). However, when I attempt to generate stress-strain curves with spin-polarisation on, I get weird results: stress going up and down as strain increases. Final atomic positions are all reasonable, and the magnetic state is maintained during relaxation for all strain values.
Has anyone ever had similar issues? Are there tricks to study the mechanical properties of magnetic materials with DFT? Thank you in advance!
- Badges
- Science topic
- Similar topics
- Filing