supercelda

Vamos a hacer este calculo

pero con una supercelda. Comenzamos con

(set! num-bands 50)

(set! geometry-lattice 
 (make lattice 
  (size 2 no-size no-size)
 )
)
         
(set! geometry
  (list
   (make block
    (center 0 0 0)
    (size 2.0 1.0 0)
    (material (make dielectric (epsilon 5.52)))
  )
   (make block
    (center 0 0 0)
    (size 0.5 1 0)
    (material (make dielectric (epsilon 2.13)))
  )
   (make block
    (center 1 0 0)
    (size 0.5 1 0)
    (material (make dielectric (epsilon 2.13)))
  )
  
 )
)

(set! k-points 
 (list 
  (vector3 0.0 0.0 0)          ; Gamma
  (vector3 1 0.0 0)        ; M
 )
)
(set! k-points (interpolate 100 k-points))

(set! resolution 32)

(run-tm)
(run-te)

mpb a03.ctl > a03.out
grep tefreqs a03.out > a03.dat

y luego en gnuplot

plot 'a03.dat' u 2:7 w l lc 1,'' u 2:8 w l lc 1, '' u 2:9 w l lc 1,\
     '' u 2:10 w l lc 1,      '' u 2:11 w l lc 1,'' u 2:12 w l lc 1,\
     '' u 2:13 w l lc 1,      '' u 2:14 w l lc 1,'' u 2:15 w l lc 1

se frafica con

gnuplot
load 'a03.plt'

las graficas coinciden