#! /bin/sh
# By setting 'Unrestricted Yes' we do a spin polarized calculation. Normally
# this would converge to the ferromagnetic solution.
# With the SpinFlipRegion 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.
$AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
Fe 0.0 0.0 0.0
Fe -1.435 -1.435 1.435 region=flip
end
Lattice
-1.435 1.435 1.435
1.435 -1.435 1.435
2.87 2.87 -2.87
End
End
Engine Band
Title Beta iron
Convergence
Criterion 1.0e-4
SpinFlipRegion flip # Flip (startup) spin density at second atom
End
Unrestricted Yes
Print AtomicChargesDetails
EndEngine
eor