# With the UNRESTRICTED keyword we do a spin polarized calculation. Normally
# this would converge to the ferromagnetic solution.
# With the SpinFlip keyword we make sure that we start with an antiferromagnetic
# 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.
! The two iron atoms have different "types" to break the symmetry
Fe.a 0.0 0.0 0.0
Fe.b -1.435 -1.435 1.435
-1.435 1.435 1.435
1.435 -1.435 1.435
2.87 2.87 -2.87
TITLE Beta iron
SpinFlip 2 ! Flip (startup) spin density at second atom