Examples

Each card links to a walkthrough with input settings and runnable reproduction scripts. Some fixtures are generated locally instead of bundled (large GPAW restarts and VASP’s licensed POTCAR/WAVECAR).

Phonons

Phonopy Cu phonons

Unfold a 3×3×3 fcc Cu phonon calculation from FORCE_CONSTANTS.

ABINIT DDB phonons

Phonon unfolding from ABINIT DDB files (Cu and CaTiO₃).

Magnons

TB2J magnons SrMnO3

Downfold TB2J magnon bands from the G-AFM cell onto the pseudo-cubic primitive cell.

Electrons — LCAO

SIESTA Si bands

Unfold an 8-atom Si supercell Hamiltonian onto the primitive path.

SIESTA WFSX route

Use SIESTA's own wavefunctions instead of diagonalizing the Hamiltonian.

SIESTA Si:P dopant

A substitutional defect turns selected weights fractional.

SIESTA spinors

Non-collinear (nspin=4) supercells unfold through the same pipeline.

OpenMX Si and Si:P

Unfold OpenMX LCAO supercell bands from scfout Hamiltonian and overlap data.

GPAW LCAO Si and Si:P

Unfold GPAW LCAO supercells using their finite-range orbital overlaps.

ABACUS LCAO Si and Si:P

Unfold ABACUS numerical-orbital Hamiltonians with overlap-aware weights.

Electrons — plane waves

ABINIT WFK Si

Planewave unfolding straight from an ETSF netCDF WFK; pristine Si validated against the primitive cell.

ABINIT WFK AFM NiO

Type-II antiferromagnet unfolded per spin channel onto the 2-atom primitive cell.

ABINIT PAW Si and Si:P

JTH PAW overlap augmentation on the dense GXWGLWX path; pristine binary, dopant fractional.

VASP PAW bcc Fe

Licensed WAVECAR/POTCAR, 16-fold supercell along the dense primitive path.

GPAW plane-wave Si

Unfold GPAW pseudo plane-wave coefficients on the densely sampled pristine Si path.

Electrons — Wannier

Wannier90 SrTiO3

Unfold real Wannier90 SrTiO₃ supercells — pristine and Ti-vacancy — onto the primitive cell.