Category:Magnetism

Theory

• Spin-orbit coupling: LSORBIT.
• Spin spirals: Spin spirals.

How to

• Spin-orbit coupling: LSORBIT.
• Noncollinear magnetism: LNONCOLLINEAR.
• Spin spirals: Spin spirals.

• What can one do when convergence is bad:
  • Start from charge density of non-spin-polarized calculation using ISTART=0 (or remove the WAVECAR file) and ICHARG=1.
  • Use linear mixing by setting BMIX=0.0001 and BMIX_MAG=0.0001.
  • Mix slowly, i.e., reduce AMIX and AMIX_MAG.
  • REDUCE MAXMIX, the number of steps stored in the Broyden mixer (default MAXMIX=45).
  • Restart from partially converged results (stop a calculation after say 20 steps and restart from the WAVECAR file).
  • Use constraints to stabilize the magnetic configuration.
  • Pray.