Category:Magnetism: Difference between revisions

From VASP Wiki
No edit summary
Line 6: Line 6:
*Noncollinear magnetism: {{TAG|LNONCOLLINEAR}}.
*Noncollinear magnetism: {{TAG|LNONCOLLINEAR}}.
*Spin spirals: {{TAG|Spin spirals}}.
*Spin spirals: {{TAG|Spin spirals}}.
* Apply a constant external magnetic field (Zeeman-like term): {{TAG|BEXT}}


*What can one do when convergence is bad:
*What can one do when convergence is bad:

Revision as of 09:00, 9 February 2024

Theory

How to

  • 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.

Subcategories

This category has the following 3 subcategories, out of 3 total.

Pages in category "Magnetism"

The following 19 pages are in this category, out of 19 total.