Category:Magnetism

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Revision as of 09:00, 9 February 2024 by Huebsch (talk | contribs) (→‎How to)

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.