Dear mpb users, I am trying to get band gap with supercell. my supercell epsilon image is not circular(attached link first image ) I read the explanation in mpb wiki page. (http://ab-initio.mit.edu/wiki/index.php/MPB_Data_Analysis_Tutorial)
I applied to following command in order to get correct image. unix% mpb-data -r -m 3 -n 32 epsilon.h5 unix% h5topng epsilon.h5:data-new But I have not obtained correct image yet(attached link second image). Could you check my ctl file. best regards... Onder first image: http://okarakilinc.pau.edu.tr/files/epsilon_first.png second image: http://okarakilinc.pau.edu.tr/files/epsilon_second.png ------------------------------------------------------------------- (define-param epssub 13) ; dielectric substrate (define-param epsair 1) (define-param r 0.2) ; the radius of the holes (define-param supercell-y 31) ; the (odd) number of lateral supercell periods (set! default-material (make dielectric (epsilon epssub))) ; triangular lattice with vertical supercell: (set! geometry-lattice (make lattice (size 1 supercell-y no-size) (basis1 (/ (sqrt 3) 2) 0.5) (basis2 (/ (sqrt 3) 2) -0.5))) ;;;;;;;;;;;;;;;;;;;;;;;; Geometry (define-param a 1) (define-param d (* (/ (sqrt 3) 2) a)) (set! geometry (append (geometric-objects-lattice-duplicates (list (make cylinder (center 0 0) (radius r) (height infinity) (material (make dielectric (epsilon epsair))) ) (make cylinder (center (* .5 a) (* -1 d)) (radius r) (height infinity) (material (make dielectric (epsilon epsair))) ) ) 1 (* a (sqrt 3) a)) )) ; 1st Brillouin zone of a triangular lattice: (define Gamma (vector3 0 0 0)) (define K' (lattice->reciprocal (vector3 0.5 0 0))) ; edge of Brillouin zone. (define-param only-K false) ; run with only-K=true to only do this k-point (define-param k-interp 9) ; the number of k points to interpolate (if only-K (set! k-points (list K)) (set! k-points (interpolate k-interp (list Gamma K')))) (define-param res 32) (set! grid-size (vector3 res (* res supercell-y) 1)) (define-param extra-bands 21) (set! num-bands (+ supercell-y extra-bands)) (set-param! mesh-size 7) (run-tm) _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
