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) ----- _______________________________________________ mpb-discuss mailing list mpb-discuss@ab-initio.mit.edu http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss