incar-magnetism-soc

name	incar-magnetism-soc
description	Apply VASP INCAR settings for collinear magnetism, initial MAGMOM choices, antiferromagnetic configurations, noncollinear magnetism, spin-orbit coupling, and magnetic anisotropy. Use when materials contain magnetic elements, the user requests spin/SOC, or a workflow needs magnetic consistency across stages.

INCAR Magnetism and SOC

Use this skill as an INCAR modifier. It does not choose the main workflow and does not run VASP.

INCAR Contract

Adds

• Collinear spin: ISPIN = 2 and explicit MAGMOM.
• Projection for magnetic analysis when needed: LORBIT.
• Noncollinear/SOC when explicitly required: LNONCOLLINEAR, LSORBIT, SAXIS, and vector MAGMOM.

Overrides

• If enabling SOC after a scalar-relativistic pre-run, preserve the same structure, POTCAR, ENCUT, and k-point policy unless the workflow says otherwise.
• If switching between FM and AFM trials, only change MAGMOM/magnetic ordering and keep all other physics settings fixed.

Forbids

• Do not add SOC automatically just because heavy elements are present. Recommend it when relevant, but require a clear workflow reason or user agreement.
• Do not leave placeholder MAGMOM = ... in a final INCAR.
• Do not mix scalar MAGMOM with noncollinear vector settings.

Workflow Notes

• For unknown magnetic order, prepare clearly named trial directories such as fm, afm_a, afm_g, or user-specified orderings.
• Keep ISPIN and magnetic order consistent through convergence, relaxation, static, HSE, EOS, and adsorption comparisons unless performing an explicit magnetic comparison.
• For SOC magnetic anisotropy, compare calculations that differ only in SAXIS or magnetic orientation.