Hi Cefele,
I noticed you are writing a super cell code. But you did not extend (or
called "duplicate") the objects along the lattice vector.
You might want to add some thing like this after your setup for
geometry.
(set! geometry
(append geometry
(geometric-objects-lattice-duplicates
(list
(make
cylinder (material
air)
(center 0 0
0) (radius r) (height supercell-h)))
1 1 supercell-h)))
Just my two cents.
Best,
Lingyun
Wang
[email protected] wrote:
Dear Prof. Johnson and mpb users:
I calculated the mode of slab by using the ctl example file ,which is hole-slab.ctl . I saw that the second band and the third band is overlap and the
fourth band and the fifth band is overlap . but the first one isalone .I think the true case is that the second band and the third band belong to the same band ,
and the fourth band and the fifth band belong to another one . the split of the band arise from the useing of supercell . Is the opinion right ? are there any
means to gain a band without split ?
the code
(define-param h 0.5) ; the thickness of the slab
(define-param eps 12.0) ; the dielectric constant of the slab
(define-param loweps 1.0) ; the dielectric constant of the substrate
(define-param r 0.3) ; the radius of the holes
(define-param supercell-h 4) ; height of the supercell
; triangular lattice with vertical supercell:
(set! geometry-lattice (make lattice (size 1 1 supercell-h)
(basis1 (/ (sqrt 3) 2) 0.5)
(basis2 (/ (sqrt 3) 2) -0.5)))
(set! geometry
(list (make block (material (make dielectric (epsilon loweps)))
(center 0 0 (* 0.25 supercell-h))
(size infinity infinity (* 0.5 supercell-h)))
(make block (material (make dielectric (epsilon eps)))
(center 0) (size infinity infinity h))
(make cylinder (material air)
(center 0) (radius r) (height supercell-h))))
; 1st Brillouin zone of a triangular lattice:
(define Gamma (vector3 0 0 0))
(define M (vector3 0 0.5 0))
(define K (vector3 (/ -3) (/ 3) 0))
(define-param only-K false) ; run with only-K=true to only do this k-point
(define-param k-interp 4) ; the number of k points to interpolate
(if only-K
(set! k-points (list K))
(set! k-points (interpolate k-interp (list Gamma M K Gamma))))
(set-param! resolution (vector3 32 32 32))
(set-param! num-bands 9)
; Run even and odd bands, outputting fields only at the K point:
(run-zeven (output-at-kpoint K output-hfield-z))
_______________________________________________
mpb-discuss mailing list
[email protected]
http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
|
_______________________________________________
mpb-discuss mailing list
[email protected]
http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
