HI, try (set! k-points (list (vector3 0 0 0)(vector3 0.5 0 0)(vector3 0.5 0.5 0)(vector3 0 0 0))) instead of (set! k-points (list (vector3 0 0 0)(vector3 0.5 0 0)(vector3 0.5 0.5 0.5)(vector3 0 0 0)))
with regards --- On Sat, 2/19/11, cont...@interfree.it <cont...@interfree.it> wrote: From: cont...@interfree.it <cont...@interfree.it> Subject: Re: [MPB-discuss] mpb-discuss Digest, Vol 60, Issue 5 (2D Photonic Crystal (PC) vein structure) To: mpb-discuss@ab-initio.mit.edu Date: Saturday, February 19, 2011, 11:27 AM 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 mpb-discuss@ab-initio.mit.edu http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
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