hello,
we are trying to simulate an inverse opal hcp-structure with MIT. There seem
to be a problem with our ctl-file but we fail to figure out where the
problem is. It would be nice, if someone could check our ctl:
----
(set! geometry-lattice (make lattice
(basis-size 1 1 (sqrt(/ 8 3)))
(basis1 (/ 1 2) (/ (sqrt 3) 2) 0)
(basis2 1 0 0)
(basis3 0 0 1)))
; Corners of the irreducible Brillouin zone
; in a canonical order:
(set! k-points (interpolate 7 (list
(vector3 (/ 2 3) (/ 1 3) 0) ; K
(vector3 0.5 0 0) ; M
(vector3 0 0 0 ) ; Gamma
(vector3 0 0 0.5) ; A
(vector3 0.5 0 0.5) ; L
(vector3 (/ 2 3) (/ 1 3) (/ 1 2)) ; H
(vector3 (/ 2 3) (/ 1 3) 0)))) ; K
; define a couple of parameters (which we can set from the command-line)
(define-param eps 1) ; the dielectric constant of the spheres
(define diel (make dielectric (epsilon eps)))
(set! geometry (list
(make ellipsoid (center 0 0 0) (material diel)
(size 1 1 (sqrt(/ 3 8)))
(e1 1 0 0)
(e2 0 1 0)
(e3 0 0 1))
(make ellipsoid (center (/ 2 3) (/ 1 3) (/ 1 2)) (material diel)
(size 1 1 (sqrt(/ 3 8)))
(e1 1 0 0)
(e2 0 1 0)
(e3 0 0 1))
(set! default-material (make dielectric (epsilon 12.9)))
(set-param! resolution 16) ; use a 16x16x16 grid
(set-param! mesh-size 5)
(set-param! num-bands 18)
(run)
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