Thanks for the suggestion!!
That's what I did:
(set! num-bands 8)
(set! k-points (list (vector3 0 0 0)(vector3 0.5 0 0)(vector3 0.5 0.5
0.5)(vector3 0 0 0)))
(set! k-points (interpolate 4 k-points))
(set! geometry (list (make block (center 0 0 0)(material (make dielectric
(epsilon 8.9))) (size 1 1 0) ) (make block (center 0 0 0)(material air)(size
0.9175 0.9175 0) ) ))
(set! geometry-lattice (make lattice (size 1 1 no-size)))
(set! resolution 32)
(run-tm)
bu it computes the eigenvalues only for the first six k sampled values :/ In
fact here's what the output file says:
init-params: initializing eigensolver data
Computing 8 bands with 1.000000e-07 tolerance.
Working in 2 dimensions.
Grid size is 32 x 32 x 1.
Solving for 8 bands at a time.
Creating Maxwell data...
Allocating fields...
Mesh size is 3.
Lattice vectors:
(1, 0, 0)
(0, 1, 0)
(0, 0, 1)
Cell volume = 1
Reciprocal lattice vectors (/ 2 pi):
(1, -0, 0)
(-0, 1, -0)
(0, -0, 1)
Geometric objects:
block, center = (0,0,0)
size (1,1,0)
axes (1,0,0), (0,1,0), (0,0,1)
dielectric constant epsilon = 8.9
block, center = (0,0,0)
size (0.9175,0.9175,0)
axes (1,0,0), (0,1,0), (0,0,1)
dielectric constant epsilon = 1
Geometric object tree has depth 4 and 19 object nodes (vs. 2 actual objects)
Initializing dielectric function...
16 k-points:
(0,0,0)
(0.1,0,0)
(0.2,0,0)
(0.3,0,0)
(0.4,0,0)
(0.5,0,0)
(0.5,0.1,0.1)
(0.5,0.2,0.2)
(0.5,0.3,0.3)
(0.5,0.4,0.4)
(0.5,0.5,0.5)
(0.4,0.4,0.4)
(0.3,0.3,0.3)
(0.2,0.2,0.2)
(0.1,0.1,0.1)
(0,0,0)
Solving for band polarization: tm.
Initializing fields to random numbers...
elapsed time for initialization: 0 seconds.
epsilon: 1-8.9, mean 2.11008, harm. mean 1.18096, 17.8711% > 1, 14.0516% "fill"
matrixio: cannot output "epsilon" (compiled without HDF)
Outputting epsilon...
solve_kpoint (0,0,0):
tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm
band 4, tm band 5, tm band 6, tm band 7, tm band 8
Solving for bands 2 to 8...
Finished solving for bands 2 to 8 after 21 iterations.
tmfreqs:, 1, 0, 0, 0, 0, 0, 0.575323, 0.602844, 0.670309, 0.670309, 0.92999,
1.01749, 1.06308
elapsed time for k point: 0 seconds.
solve_kpoint (0.1,0,0):
Solving for bands 1 to 8...
Finished solving for bands 1 to 8 after 11 iterations.
tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0687167, 0.560016, 0.594946, 0.671283, 0.69278,
0.919441, 1.00776, 1.05038
elapsed time for k point: 0 seconds.
solve_kpoint (0.2,0,0):
Solving for bands 1 to 8...
Finished solving for bands 1 to 8 after 7 iterations.
tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.136638, 0.517058, 0.59603, 0.673869, 0.732054,
0.895408, 0.980464, 1.04292
elapsed time for k point: 1 seconds.
solve_kpoint (0.3,0,0):
Solving for bands 1 to 8...
Finished solving for bands 1 to 8 after 7 iterations.
tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.202632, 0.465482, 0.601488, 0.677142, 0.772496,
0.86993, 0.9464, 1.04075
elapsed time for k point: 0 seconds.
solve_kpoint (0.4,0,0):
Solving for bands 1 to 8...
Finished solving for bands 1 to 8 after 6 iterations.
tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.263711, 0.412638, 0.606749, 0.679854, 0.809602,
0.851224, 0.91268, 1.04004
elapsed time for k point: 0 seconds.
solve_kpoint (0.5,0,0):
Solving for bands 1 to 8...
Finished solving for bands 1 to 8 after 6 iterations.
tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.299768, 0.379295, 0.608921, 0.680907, 0.830021,
0.844313, 0.893389, 1.03987
elapsed time for k point: 0 seconds.
CHECK failure on line 512 of mpb.c: k vector is incompatible with specified
parity
Some deprecated features have been used. Set the environment
variable GUILE_WARN_DEPRECATED to "detailed" and rerun the
program to get more information. Set it to "no" to suppress
this message.
solve_kpoint (0.5,0.1,0.1):
I don't get the last code-message. I'm sorry for bothering you. Thank you a lot
for your availability and kindness : )
pietro
-------------------------------------------------------------------------------
Valore legale alle tue mail
InterfreePEC - la tua Posta Elettronica Certificata
http://pec.interfree.it
-------------------------------------------------------------------------------
_______________________________________________
mpb-discuss mailing list
[email protected]
http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
