Dear Prof. Johnson and MPB users,
I am trying to compute the density of states for a certain 2D PhC structure.
I know that this topic has been widely discussed before in this forum and
indeed I achieve good results for a unit cell based calculations. However,
when I try to compute the DOS in a certain supercell the DOS output seems to
be wrong. I'm affraid that due to the bandfolding I'm not solving it for the
adequate k-points within the I.B.Z, but I can't see why this happens.
The ctl script for computing the DOS in a square lattice of rods with a
punctual defect :
(define-param dw 0.001)
(define-param min-energy-value 0.000)
(define-param max-energy-value 1.000)
(define-param n-epoints 2000)
(define-param n-kpoints-bands 69)
(define-param n-kpoints-dos 2000)
(define-param r 0.38)
(define-param input-num-bands-bands 100)
(define-param input-mesh-size 5)
(define-param input-resolution 32)
(set! num-bands input-num-bands-bands)
(set! mesh-size input-mesh-size)
(set! resolution input-resolution)
(define-param eps 9)
(set! default-material air)
(set! geometry-lattice (make lattice (size 5 5 no-size)))
(set! geometry (list (make cylinder
(center 0 0 0) (radius r) (height infinity)
(material (make dielectric (epsilon eps))))))
(set! geometry (geometric-objects-lattice-duplicates geometry))
(set! geometry (append geometry
(list (make cylinder (center 0 0 0)
(radius r) (height infinity)
(material air)))))
(set! k-points (list (vector3 0 0 0) ; Gamma
(vector3 0.5 0 0) ; X
(vector3 0.5 0.5 0) ; M
(vector3 0 0 0))) ; Gamma
(set! k-points (interpolate n-kpoints-bands k-points))
(run-te)
(run-tm)
(load "random.scm")
(include "dos.scm")
(set! k-points (map first-brillouin-zone (random-k-points-2d
n-kpoints-dos)))
(set! num-bands input-num-bands-bands)
(run)
(print-dos min-energy-value max-energy-value n-epoints dw)
I will appreciate any comments or alternative approaches if any. Thanks for
your time
Regards,
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