Input Formats

FindSpinGroup requires a magnetic structure. The input must contain magnetic moments in a supported form.

Supported Files

.mcif Magnetic CIF input. This is the most direct format for magnetic structures.

.cif Ordinary CIF input when magnetic-moment tags are present in a supported form.

.scif Repo-generated spinCIF-style files. Generated SCIF files can be parsed back through the public input path.

POSCAR-like files Supported names and suffixes include POSCAR, CONTCAR, .vasp, and .poscar.

Magnetic Moments

Magnetic moments must be present. Without moments, the program cannot identify magnetic symmetry.

CIF, mCIF, and SCIF moments are converted into the route's Cartesian input-cell frame before operation export.

POSCAR moments are treated as Cartesian.

POSCAR And INCAR Behavior

For POSCAR-like inputs, the CLI is optimized for VASP working directories. It prefers a sibling INCAR MAGMOM when available.

Direct Python calls read only the POSCAR content unless INCAR reading is explicitly enabled with:

find_spin_group(
    "POSCAR",
    poscar_allow_incar_magmom=True,
    poscar_prefer_incar_magmom=True,
)

This difference keeps scripted Python calls reproducible while preserving the convenient CLI behavior for VASP directories.

CLI Auto-Selection

When no input file is given, the CLI searches the current directory and selects a readable structure file in this order:

  1. SCIF
  2. mCIF
  3. CIF files with magnetic-moment tags
  4. POSCAR with sibling INCAR MAGMOM
  5. POSCAR with embedded MAGMOM
  6. .vasp or .poscar files with embedded MAGMOM
  7. CONTCAR

When multiple candidates are found, the CLI reports which file it selected.