Comments (2)
You have to be careful of the basis; the k points in MPB are specified in the basis of the primitive reciprocal lattice vectors, not in the Cartesian basis (i.e. not in the basis of the reciprocal lattice vectors of the cubic supercell).
See also the reciprocal->cartesian
and cartesian->reciprocal
conversion functions
from mpb.
For example, if we look at the L point:
mpb> (set! geometry-lattice (make lattice
(basis-size (sqrt 0.5) (sqrt 0.5) (sqrt 0.5))
(basis1 0 1 1)
(basis2 1 0 1)
(basis3 1 1 0)))
mpb> (reciprocal->cartesian (vector3 0 0.5 0))
$1 = #(0.5 -0.5 0.5)
we see that in Cartesian coordinates MPB's L point is (0.5,-0.5,0.5), which is the same as the one you quote above (up to a reflection).
from mpb.
Related Issues (20)
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