Category:Magnetism: Difference between revisions

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

Revision as of 07:19, 13 July 2023

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.