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