Example: Spin polarization: antiferromagnetic iron¶
UNRESTRICTED keyword we do a spin polarized calculation. Normally this would converge to the ferromagnetic solution.
SpinFlip keyword we make sure that we start with an antiferromagnetic density.
For antiferromagnetic iron we need a larger unit cell of two atoms. Since these atoms appear to the program as symmetry equivalent we have to specify them as separate types.
$ADFBIN/band << eor TITLE Beta iron UNITS length Angstrom END ! The two iron atoms have different "types" to break the symmetry ATOMS Fe.a 0.0 0.0 0.0 Fe.b -1.435 -1.435 1.435 end Lattice -1.435 1.435 1.435 1.435 -1.435 1.435 2.87 2.87 -2.87 End CONVERGENCE CRITERION 1.0e-4 Degenerate default SpinFlip 2 ! Flip (startup) spin density at second atom END BasisDefaults BasisType DZ Core Large End UNRESTRICTED end input eor