----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:54:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.828386544783612 0.000000000000000 0.000000000000000 b -3.414193272391806 5.913556214642455 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): *1 O 0.05412785497150 0.38910556679528 0.37326059875221 15.999 2 O 0.61089443320472 0.94587214502850 0.62673940124779 15.999 3 O 0.61089443320472 0.66502228817623 0.37326059875221 15.999 4 O 0.33497771182377 0.94587214502850 0.37326059875221 15.999 5 O 0.61089443320472 0.66502228817623 0.12673940124779 15.999 6 O 0.33497771182377 0.94587214502850 0.12673940124779 15.999 7 O 0.05412785497150 0.38910556679528 0.12673940124779 15.999 8 O 0.33497771182377 0.38910556679528 0.87326059875221 15.999 9 O 0.05412785497150 0.66502228817623 0.87326059875221 15.999 10 O 0.05412785497150 0.66502228817623 0.62673940124779 15.999 *11 O 0.80591970886741 0.77223543560854 0.75000000000000 15.999 12 O 0.96631572674113 0.19408029113259 0.75000000000000 15.999 13 O 0.22776456439146 0.03368427325887 0.75000000000000 15.999 14 O 0.22776456439146 0.19408029113259 0.25000000000000 15.999 15 O 0.96631572674113 0.77223543560854 0.25000000000000 15.999 16 O 0.80591970886741 0.03368427325887 0.25000000000000 15.999 17 O 0.61089443320472 0.94587214502850 0.87326059875221 15.999 18 O 0.33497771182377 0.38910556679528 0.62673940124779 15.999 *19 P 0.72947168865405 0.76957972259002 0.25000000000000 30.974 20 P 0.23042027740998 0.95989196606403 0.25000000000000 30.974 21 P 0.04010803393597 0.27052831134595 0.25000000000000 30.974 22 P 0.04010803393597 0.76957972259002 0.75000000000000 30.974 23 P 0.23042027740998 0.27052831134595 0.75000000000000 30.974 24 P 0.72947168865405 0.95989196606403 0.75000000000000 30.974 *25 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 26 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 *27 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 28 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.828386544783612 0.000000000000000 0.000000000000000 b -3.414193272391806 5.913556214642455 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): *1 O 0.05412785497150 0.38910556679528 0.37326059875221 15.999 > 1 2 O 0.61089443320472 0.94587214502850 0.62673940124779 15.999 > 2 3 O 0.61089443320472 0.66502228817623 0.37326059875221 15.999 > 3 4 O 0.33497771182377 0.94587214502850 0.37326059875221 15.999 > 4 5 O 0.61089443320472 0.66502228817623 0.12673940124779 15.999 > 5 6 O 0.33497771182377 0.94587214502850 0.12673940124779 15.999 > 6 7 O 0.05412785497150 0.38910556679528 0.12673940124779 15.999 > 7 8 O 0.33497771182377 0.38910556679528 0.87326059875221 15.999 > 8 9 O 0.05412785497150 0.66502228817623 0.87326059875221 15.999 > 9 10 O 0.05412785497150 0.66502228817623 0.62673940124779 15.999 > 10 *11 O 0.80591970886741 0.77223543560854 0.75000000000000 15.999 > 11 12 O 0.96631572674113 0.19408029113259 0.75000000000000 15.999 > 12 13 O 0.22776456439146 0.03368427325887 0.75000000000000 15.999 > 13 14 O 0.22776456439146 0.19408029113259 0.25000000000000 15.999 > 14 15 O 0.96631572674113 0.77223543560854 0.25000000000000 15.999 > 15 16 O 0.80591970886741 0.03368427325887 0.25000000000000 15.999 > 16 17 O 0.61089443320472 0.94587214502850 0.87326059875221 15.999 > 17 18 O 0.33497771182377 0.38910556679528 0.62673940124779 15.999 > 18 *19 P 0.72947168865405 0.76957972259002 0.25000000000000 30.974 > 19 20 P 0.23042027740998 0.95989196606403 0.25000000000000 30.974 > 20 21 P 0.04010803393597 0.27052831134595 0.25000000000000 30.974 > 21 22 P 0.04010803393597 0.76957972259002 0.75000000000000 30.974 > 22 23 P 0.23042027740998 0.27052831134595 0.75000000000000 30.974 > 23 24 P 0.72947168865405 0.95989196606403 0.75000000000000 30.974 > 24 *25 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 25 26 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 26 *27 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 27 28 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.656773089567224 0.000000000000000 0.000000000000000 b -6.828386544783612 11.827112429284909 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): *1 O 0.02706392748575 0.19455278339764 0.37326059875221 15.999 > 1 2 O 0.52706392748575 0.19455278339764 0.37326059875221 15.999 > 1 3 O 0.02706392748575 0.69455278339764 0.37326059875221 15.999 > 1 4 O 0.52706392748575 0.69455278339764 0.37326059875221 15.999 > 1 5 O 0.30544721660236 0.47293607251425 0.62673940124779 15.999 > 2 6 O 0.80544721660236 0.47293607251425 0.62673940124779 15.999 > 2 7 O 0.30544721660236 0.97293607251425 0.62673940124779 15.999 > 2 8 O 0.80544721660236 0.97293607251425 0.62673940124779 15.999 > 2 9 O 0.30544721660236 0.33251114408811 0.37326059875221 15.999 > 3 10 O 0.80544721660236 0.33251114408811 0.37326059875221 15.999 > 3 11 O 0.30544721660236 0.83251114408811 0.37326059875221 15.999 > 3 12 O 0.80544721660236 0.83251114408811 0.37326059875221 15.999 > 3 13 O 0.16748885591189 0.47293607251425 0.37326059875221 15.999 > 4 14 O 0.66748885591189 0.47293607251425 0.37326059875221 15.999 > 4 15 O 0.16748885591189 0.97293607251425 0.37326059875221 15.999 > 4 16 O 0.66748885591189 0.97293607251425 0.37326059875221 15.999 > 4 17 O 0.30544721660236 0.33251114408811 0.12673940124779 15.999 > 5 18 O 0.80544721660236 0.33251114408811 0.12673940124779 15.999 > 5 19 O 0.30544721660236 0.83251114408811 0.12673940124779 15.999 > 5 20 O 0.80544721660236 0.83251114408811 0.12673940124779 15.999 > 5 21 O 0.16748885591189 0.47293607251425 0.12673940124779 15.999 > 6 22 O 0.66748885591189 0.47293607251425 0.12673940124779 15.999 > 6 23 O 0.16748885591189 0.97293607251425 0.12673940124779 15.999 > 6 24 O 0.66748885591189 0.97293607251425 0.12673940124779 15.999 > 6 25 O 0.02706392748575 0.19455278339764 0.12673940124779 15.999 > 7 26 O 0.52706392748575 0.19455278339764 0.12673940124779 15.999 > 7 27 O 0.02706392748575 0.69455278339764 0.12673940124779 15.999 > 7 28 O 0.52706392748575 0.69455278339764 0.12673940124779 15.999 > 7 29 O 0.16748885591189 0.19455278339764 0.87326059875221 15.999 > 8 30 O 0.66748885591189 0.19455278339764 0.87326059875221 15.999 > 8 31 O 0.16748885591189 0.69455278339764 0.87326059875221 15.999 > 8 32 O 0.66748885591189 0.69455278339764 0.87326059875221 15.999 > 8 33 O 0.02706392748575 0.33251114408811 0.87326059875221 15.999 > 9 34 O 0.52706392748575 0.33251114408811 0.87326059875221 15.999 > 9 35 O 0.02706392748575 0.83251114408811 0.87326059875221 15.999 > 9 36 O 0.52706392748575 0.83251114408811 0.87326059875221 15.999 > 9 37 O 0.02706392748575 0.33251114408811 0.62673940124779 15.999 > 10 38 O 0.52706392748575 0.33251114408811 0.62673940124779 15.999 > 10 39 O 0.02706392748575 0.83251114408811 0.62673940124779 15.999 > 10 40 O 0.52706392748575 0.83251114408811 0.62673940124779 15.999 > 10 *41 O 0.40295985443371 0.38611771780427 0.75000000000000 15.999 > 11 42 O 0.90295985443371 0.38611771780427 0.75000000000000 15.999 > 11 43 O 0.40295985443371 0.88611771780427 0.75000000000000 15.999 > 11 44 O 0.90295985443371 0.88611771780427 0.75000000000000 15.999 > 11 45 O 0.48315786337056 0.09704014556629 0.75000000000000 15.999 > 12 46 O 0.98315786337056 0.09704014556629 0.75000000000000 15.999 > 12 47 O 0.48315786337056 0.59704014556629 0.75000000000000 15.999 > 12 48 O 0.98315786337056 0.59704014556629 0.75000000000000 15.999 > 12 49 O 0.11388228219573 0.01684213662944 0.75000000000000 15.999 > 13 50 O 0.61388228219573 0.01684213662944 0.75000000000000 15.999 > 13 51 O 0.11388228219573 0.51684213662944 0.75000000000000 15.999 > 13 52 O 0.61388228219573 0.51684213662944 0.75000000000000 15.999 > 13 53 O 0.11388228219573 0.09704014556629 0.25000000000000 15.999 > 14 54 O 0.61388228219573 0.09704014556629 0.25000000000000 15.999 > 14 55 O 0.11388228219573 0.59704014556629 0.25000000000000 15.999 > 14 56 O 0.61388228219573 0.59704014556629 0.25000000000000 15.999 > 14 57 O 0.48315786337056 0.38611771780427 0.25000000000000 15.999 > 15 58 O 0.98315786337056 0.38611771780427 0.25000000000000 15.999 > 15 59 O 0.48315786337056 0.88611771780427 0.25000000000000 15.999 > 15 60 O 0.98315786337056 0.88611771780427 0.25000000000000 15.999 > 15 61 O 0.40295985443371 0.01684213662944 0.25000000000000 15.999 > 16 62 O 0.90295985443371 0.01684213662944 0.25000000000000 15.999 > 16 63 O 0.40295985443371 0.51684213662944 0.25000000000000 15.999 > 16 64 O 0.90295985443371 0.51684213662944 0.25000000000000 15.999 > 16 65 O 0.30544721660236 0.47293607251425 0.87326059875221 15.999 > 17 66 O 0.80544721660236 0.47293607251425 0.87326059875221 15.999 > 17 67 O 0.30544721660236 0.97293607251425 0.87326059875221 15.999 > 17 68 O 0.80544721660236 0.97293607251425 0.87326059875221 15.999 > 17 69 O 0.16748885591189 0.19455278339764 0.62673940124779 15.999 > 18 70 O 0.66748885591189 0.19455278339764 0.62673940124779 15.999 > 18 71 O 0.16748885591189 0.69455278339764 0.62673940124779 15.999 > 18 72 O 0.66748885591189 0.69455278339764 0.62673940124779 15.999 > 18 *73 P 0.36473584432703 0.38478986129501 0.25000000000000 30.974 > 19 74 P 0.86473584432703 0.38478986129501 0.25000000000000 30.974 > 19 75 P 0.36473584432703 0.88478986129501 0.25000000000000 30.974 > 19 76 P 0.86473584432703 0.88478986129501 0.25000000000000 30.974 > 19 77 P 0.11521013870499 0.47994598303202 0.25000000000000 30.974 > 20 78 P 0.61521013870499 0.47994598303202 0.25000000000000 30.974 > 20 79 P 0.11521013870499 0.97994598303202 0.25000000000000 30.974 > 20 80 P 0.61521013870499 0.97994598303202 0.25000000000000 30.974 > 20 81 P 0.02005401696798 0.13526415567297 0.25000000000000 30.974 > 21 82 P 0.52005401696798 0.13526415567297 0.25000000000000 30.974 > 21 83 P 0.02005401696798 0.63526415567297 0.25000000000000 30.974 > 21 84 P 0.52005401696798 0.63526415567297 0.25000000000000 30.974 > 21 85 P 0.02005401696798 0.38478986129501 0.75000000000000 30.974 > 22 86 P 0.52005401696798 0.38478986129501 0.75000000000000 30.974 > 22 87 P 0.02005401696798 0.88478986129501 0.75000000000000 30.974 > 22 88 P 0.52005401696798 0.88478986129501 0.75000000000000 30.974 > 22 89 P 0.11521013870499 0.13526415567297 0.75000000000000 30.974 > 23 90 P 0.61521013870499 0.13526415567297 0.75000000000000 30.974 > 23 91 P 0.11521013870499 0.63526415567297 0.75000000000000 30.974 > 23 92 P 0.61521013870499 0.63526415567297 0.75000000000000 30.974 > 23 93 P 0.36473584432703 0.47994598303202 0.75000000000000 30.974 > 24 94 P 0.86473584432703 0.47994598303202 0.75000000000000 30.974 > 24 95 P 0.36473584432703 0.97994598303202 0.75000000000000 30.974 > 24 96 P 0.86473584432703 0.97994598303202 0.75000000000000 30.974 > 24 *97 K 0.33333333333333 0.16666666666667 0.50000000000000 39.098 > 25 98 K 0.83333333333333 0.16666666666667 0.50000000000000 39.098 > 25 99 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 25 100 K 0.83333333333333 0.66666666666667 0.50000000000000 39.098 > 25 101 K 0.33333333333333 0.16666666666667 0.00000000000000 39.098 > 26 102 K 0.83333333333333 0.16666666666667 0.00000000000000 39.098 > 26 103 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 26 104 K 0.83333333333333 0.66666666666667 0.00000000000000 39.098 > 26 *105 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 27 106 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 27 107 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 27 108 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 27 109 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 28 110 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 28 111 Ca 0.16666666666667 0.83333333333333 0.00000000000000 40.078 > 28 112 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4050831 -0.0000000 0.0000000 0.0000000 2.4050831 0.0000000 0.0000000 0.0000000 2.4064620 -------------------------- Born effective charges -------------------------- 1 O -1.0676594 0.0428937 0.1472288 0.0429493 -1.5757430 -0.6496108 0.0712724 -0.5217975 -1.8150185 2 O -1.4858932 -0.1985181 -0.6361938 -0.1985737 -1.1575092 -0.1973015 -0.4875261 -0.1991750 -1.8150185 3 O -1.4115510 -0.2414952 0.4889651 -0.2414396 -1.2318514 0.4523092 0.4162537 0.3226225 -1.8150185 4 O -1.4858932 0.1985181 -0.6361938 0.1985737 -1.1575092 0.1973015 -0.4875261 0.1991750 -1.8150185 5 O -1.4115510 -0.2414952 -0.4889651 -0.2414396 -1.2318514 -0.4523092 -0.4162537 -0.3226225 -1.8150185 6 O -1.4858932 0.1985181 0.6361938 0.1985737 -1.1575092 -0.1973015 0.4875261 -0.1991750 -1.8150185 7 O -1.0676594 0.0428937 -0.1472288 0.0429493 -1.5757430 0.6496108 -0.0712724 0.5217975 -1.8150185 8 O -1.0676594 -0.0428937 -0.1472288 -0.0429493 -1.5757430 -0.6496108 -0.0712724 -0.5217975 -1.8150185 9 O -1.4115510 0.2414952 -0.4889651 0.2414396 -1.2318514 0.4523092 -0.4162537 0.3226225 -1.8150185 10 O -1.4115510 0.2414952 0.4889651 0.2414396 -1.2318514 -0.4523092 0.4162537 -0.3226225 -1.8150185 11 O -2.8880119 0.7409271 -0.0000000 0.6293707 -1.2909118 0.0000000 0.0000000 0.0000000 -0.7571399 12 O -2.2835431 -0.9783609 -0.0000000 -1.0899173 -1.8953805 0.0000000 0.0000000 0.0000000 -0.7571399 13 O -1.0968304 0.4047683 -0.0000000 0.2932120 -3.0820932 0.0000000 0.0000000 0.0000000 -0.7571399 14 O -2.2835431 0.9783609 -0.0000000 1.0899173 -1.8953805 0.0000000 0.0000000 0.0000000 -0.7571399 15 O -2.8880119 -0.7409271 -0.0000000 -0.6293707 -1.2909118 0.0000000 0.0000000 0.0000000 -0.7571399 16 O -1.0968304 -0.4047683 -0.0000000 -0.2932120 -3.0820932 0.0000000 0.0000000 0.0000000 -0.7571399 17 O -1.4858932 -0.1985181 0.6361938 -0.1985737 -1.1575092 0.1973015 0.4875261 0.1991750 -1.8150185 18 O -1.0676594 -0.0428937 0.1472288 -0.0429493 -1.5757430 0.6496108 0.0712724 0.5217975 -1.8150185 19 P 3.4895914 0.6558273 -0.0000000 0.4511531 3.5259420 0.0000000 0.0000000 0.0000000 3.0262835 20 P 3.9961910 -0.1586677 -0.0000000 -0.3633419 3.0193425 0.0000000 0.0000000 0.0000000 3.0262835 21 P 3.0375178 -0.1901483 -0.0000000 -0.3948225 3.9780157 0.0000000 0.0000000 0.0000000 3.0262835 22 P 3.4895914 -0.6558273 -0.0000000 -0.4511531 3.5259420 0.0000000 0.0000000 0.0000000 3.0262835 23 P 3.0375178 0.1901483 -0.0000000 0.3948225 3.9780157 0.0000000 0.0000000 0.0000000 3.0262835 24 P 3.9961910 0.1586677 -0.0000000 0.3633419 3.0193425 0.0000000 0.0000000 0.0000000 3.0262835 25 K 1.2654971 -0.0000000 -0.0000000 -0.0000000 1.2654971 0.0000000 0.0000000 0.0000000 1.1892666 26 K 1.2654971 -0.0000000 -0.0000000 -0.0000000 1.2654971 0.0000000 0.0000000 0.0000000 1.1892666 27 Ca 2.4097953 -0.0000000 -0.0000000 -0.0000000 2.4097953 0.0000000 0.0000000 0.0000000 2.8934139 28 Ca 2.4097953 -0.0000000 -0.0000000 -0.0000000 2.4097953 0.0000000 0.0000000 0.0000000 2.8934139 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 320 - Time: 1.545 Solver_block: 200 / 320 - Time: 1.531 Solver_block: 300 / 320 - Time: 1.522 Solver_block: 320 / 320 - Time: 0.360 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.993 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:54:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.828386544783612 0.000000000000000 0.000000000000000 b -3.414193272391806 5.913556214642455 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): 1 O 0.05412785497150 0.38910556679528 0.37326059875221 15.999 2 O 0.61089443320472 0.94587214502850 0.62673940124779 15.999 3 O 0.61089443320472 0.66502228817623 0.37326059875221 15.999 4 O 0.33497771182377 0.94587214502850 0.37326059875221 15.999 5 O 0.61089443320472 0.66502228817623 0.12673940124779 15.999 6 O 0.33497771182377 0.94587214502850 0.12673940124779 15.999 7 O 0.05412785497150 0.38910556679528 0.12673940124779 15.999 8 O 0.33497771182377 0.38910556679528 0.87326059875221 15.999 9 O 0.05412785497150 0.66502228817623 0.87326059875221 15.999 10 O 0.05412785497150 0.66502228817623 0.62673940124779 15.999 11 O 0.80591970886741 0.77223543560854 0.75000000000000 15.999 12 O 0.96631572674113 0.19408029113259 0.75000000000000 15.999 13 O 0.22776456439146 0.03368427325887 0.75000000000000 15.999 14 O 0.22776456439146 0.19408029113259 0.25000000000000 15.999 15 O 0.96631572674113 0.77223543560854 0.25000000000000 15.999 16 O 0.80591970886741 0.03368427325887 0.25000000000000 15.999 17 O 0.61089443320472 0.94587214502850 0.87326059875221 15.999 18 O 0.33497771182377 0.38910556679528 0.62673940124779 15.999 19 P 0.72947168865405 0.76957972259002 0.25000000000000 30.974 20 P 0.23042027740998 0.95989196606403 0.25000000000000 30.974 21 P 0.04010803393597 0.27052831134595 0.25000000000000 30.974 22 P 0.04010803393597 0.76957972259002 0.75000000000000 30.974 23 P 0.23042027740998 0.27052831134595 0.75000000000000 30.974 24 P 0.72947168865405 0.95989196606403 0.75000000000000 30.974 25 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 26 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 27 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 28 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.656773089567224 0.000000000000000 0.000000000000000 b -6.828386544783612 11.827112429284909 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): 1 O 0.02706392748575 0.19455278339764 0.37326059875221 15.999 > 1 2 O 0.52706392748575 0.19455278339764 0.37326059875221 15.999 > 1 3 O 0.02706392748575 0.69455278339764 0.37326059875221 15.999 > 1 4 O 0.52706392748575 0.69455278339764 0.37326059875221 15.999 > 1 5 O 0.30544721660236 0.47293607251425 0.62673940124779 15.999 > 5 6 O 0.80544721660236 0.47293607251425 0.62673940124779 15.999 > 5 7 O 0.30544721660236 0.97293607251425 0.62673940124779 15.999 > 5 8 O 0.80544721660236 0.97293607251425 0.62673940124779 15.999 > 5 9 O 0.30544721660236 0.33251114408811 0.37326059875221 15.999 > 9 10 O 0.80544721660236 0.33251114408811 0.37326059875221 15.999 > 9 11 O 0.30544721660236 0.83251114408811 0.37326059875221 15.999 > 9 12 O 0.80544721660236 0.83251114408811 0.37326059875221 15.999 > 9 13 O 0.16748885591189 0.47293607251425 0.37326059875221 15.999 > 13 14 O 0.66748885591189 0.47293607251425 0.37326059875221 15.999 > 13 15 O 0.16748885591189 0.97293607251425 0.37326059875221 15.999 > 13 16 O 0.66748885591189 0.97293607251425 0.37326059875221 15.999 > 13 17 O 0.30544721660236 0.33251114408811 0.12673940124779 15.999 > 17 18 O 0.80544721660236 0.33251114408811 0.12673940124779 15.999 > 17 19 O 0.30544721660236 0.83251114408811 0.12673940124779 15.999 > 17 20 O 0.80544721660236 0.83251114408811 0.12673940124779 15.999 > 17 21 O 0.16748885591189 0.47293607251425 0.12673940124779 15.999 > 21 22 O 0.66748885591189 0.47293607251425 0.12673940124779 15.999 > 21 23 O 0.16748885591189 0.97293607251425 0.12673940124779 15.999 > 21 24 O 0.66748885591189 0.97293607251425 0.12673940124779 15.999 > 21 25 O 0.02706392748575 0.19455278339764 0.12673940124779 15.999 > 25 26 O 0.52706392748575 0.19455278339764 0.12673940124779 15.999 > 25 27 O 0.02706392748575 0.69455278339764 0.12673940124779 15.999 > 25 28 O 0.52706392748575 0.69455278339764 0.12673940124779 15.999 > 25 29 O 0.16748885591189 0.19455278339764 0.87326059875221 15.999 > 29 30 O 0.66748885591189 0.19455278339764 0.87326059875221 15.999 > 29 31 O 0.16748885591189 0.69455278339764 0.87326059875221 15.999 > 29 32 O 0.66748885591189 0.69455278339764 0.87326059875221 15.999 > 29 33 O 0.02706392748575 0.33251114408811 0.87326059875221 15.999 > 33 34 O 0.52706392748575 0.33251114408811 0.87326059875221 15.999 > 33 35 O 0.02706392748575 0.83251114408811 0.87326059875221 15.999 > 33 36 O 0.52706392748575 0.83251114408811 0.87326059875221 15.999 > 33 37 O 0.02706392748575 0.33251114408811 0.62673940124779 15.999 > 37 38 O 0.52706392748575 0.33251114408811 0.62673940124779 15.999 > 37 39 O 0.02706392748575 0.83251114408811 0.62673940124779 15.999 > 37 40 O 0.52706392748575 0.83251114408811 0.62673940124779 15.999 > 37 41 O 0.40295985443371 0.38611771780427 0.75000000000000 15.999 > 41 42 O 0.90295985443371 0.38611771780427 0.75000000000000 15.999 > 41 43 O 0.40295985443371 0.88611771780427 0.75000000000000 15.999 > 41 44 O 0.90295985443371 0.88611771780427 0.75000000000000 15.999 > 41 45 O 0.48315786337056 0.09704014556629 0.75000000000000 15.999 > 45 46 O 0.98315786337056 0.09704014556629 0.75000000000000 15.999 > 45 47 O 0.48315786337056 0.59704014556629 0.75000000000000 15.999 > 45 48 O 0.98315786337056 0.59704014556629 0.75000000000000 15.999 > 45 49 O 0.11388228219573 0.01684213662944 0.75000000000000 15.999 > 49 50 O 0.61388228219573 0.01684213662944 0.75000000000000 15.999 > 49 51 O 0.11388228219573 0.51684213662944 0.75000000000000 15.999 > 49 52 O 0.61388228219573 0.51684213662944 0.75000000000000 15.999 > 49 53 O 0.11388228219573 0.09704014556629 0.25000000000000 15.999 > 53 54 O 0.61388228219573 0.09704014556629 0.25000000000000 15.999 > 53 55 O 0.11388228219573 0.59704014556629 0.25000000000000 15.999 > 53 56 O 0.61388228219573 0.59704014556629 0.25000000000000 15.999 > 53 57 O 0.48315786337056 0.38611771780427 0.25000000000000 15.999 > 57 58 O 0.98315786337056 0.38611771780427 0.25000000000000 15.999 > 57 59 O 0.48315786337056 0.88611771780427 0.25000000000000 15.999 > 57 60 O 0.98315786337056 0.88611771780427 0.25000000000000 15.999 > 57 61 O 0.40295985443371 0.01684213662944 0.25000000000000 15.999 > 61 62 O 0.90295985443371 0.01684213662944 0.25000000000000 15.999 > 61 63 O 0.40295985443371 0.51684213662944 0.25000000000000 15.999 > 61 64 O 0.90295985443371 0.51684213662944 0.25000000000000 15.999 > 61 65 O 0.30544721660236 0.47293607251425 0.87326059875221 15.999 > 65 66 O 0.80544721660236 0.47293607251425 0.87326059875221 15.999 > 65 67 O 0.30544721660236 0.97293607251425 0.87326059875221 15.999 > 65 68 O 0.80544721660236 0.97293607251425 0.87326059875221 15.999 > 65 69 O 0.16748885591189 0.19455278339764 0.62673940124779 15.999 > 69 70 O 0.66748885591189 0.19455278339764 0.62673940124779 15.999 > 69 71 O 0.16748885591189 0.69455278339764 0.62673940124779 15.999 > 69 72 O 0.66748885591189 0.69455278339764 0.62673940124779 15.999 > 69 73 P 0.36473584432703 0.38478986129501 0.25000000000000 30.974 > 73 74 P 0.86473584432703 0.38478986129501 0.25000000000000 30.974 > 73 75 P 0.36473584432703 0.88478986129501 0.25000000000000 30.974 > 73 76 P 0.86473584432703 0.88478986129501 0.25000000000000 30.974 > 73 77 P 0.11521013870499 0.47994598303202 0.25000000000000 30.974 > 77 78 P 0.61521013870499 0.47994598303202 0.25000000000000 30.974 > 77 79 P 0.11521013870499 0.97994598303202 0.25000000000000 30.974 > 77 80 P 0.61521013870499 0.97994598303202 0.25000000000000 30.974 > 77 81 P 0.02005401696798 0.13526415567297 0.25000000000000 30.974 > 81 82 P 0.52005401696798 0.13526415567297 0.25000000000000 30.974 > 81 83 P 0.02005401696798 0.63526415567297 0.25000000000000 30.974 > 81 84 P 0.52005401696798 0.63526415567297 0.25000000000000 30.974 > 81 85 P 0.02005401696798 0.38478986129501 0.75000000000000 30.974 > 85 86 P 0.52005401696798 0.38478986129501 0.75000000000000 30.974 > 85 87 P 0.02005401696798 0.88478986129501 0.75000000000000 30.974 > 85 88 P 0.52005401696798 0.88478986129501 0.75000000000000 30.974 > 85 89 P 0.11521013870499 0.13526415567297 0.75000000000000 30.974 > 89 90 P 0.61521013870499 0.13526415567297 0.75000000000000 30.974 > 89 91 P 0.11521013870499 0.63526415567297 0.75000000000000 30.974 > 89 92 P 0.61521013870499 0.63526415567297 0.75000000000000 30.974 > 89 93 P 0.36473584432703 0.47994598303202 0.75000000000000 30.974 > 93 94 P 0.86473584432703 0.47994598303202 0.75000000000000 30.974 > 93 95 P 0.36473584432703 0.97994598303202 0.75000000000000 30.974 > 93 96 P 0.86473584432703 0.97994598303202 0.75000000000000 30.974 > 93 97 K 0.33333333333333 0.16666666666667 0.50000000000000 39.098 > 97 98 K 0.83333333333333 0.16666666666667 0.50000000000000 39.098 > 97 99 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 97 100 K 0.83333333333333 0.66666666666667 0.50000000000000 39.098 > 97 101 K 0.33333333333333 0.16666666666667 0.00000000000000 39.098 > 101 102 K 0.83333333333333 0.16666666666667 0.00000000000000 39.098 > 101 103 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 101 104 K 0.83333333333333 0.66666666666667 0.00000000000000 39.098 > 101 105 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 105 106 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 105 107 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 105 108 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 105 109 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 109 110 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 109 111 Ca 0.16666666666667 0.83333333333333 0.00000000000000 40.078 > 109 112 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4050831 -0.0000000 0.0000000 0.0000000 2.4050831 0.0000000 0.0000000 0.0000000 2.4064620 -------------------------- Born effective charges -------------------------- 1 O -1.0676594 0.0428937 0.1472288 0.0429493 -1.5757430 -0.6496108 0.0712724 -0.5217975 -1.8150185 2 O -1.4858932 -0.1985181 -0.6361938 -0.1985737 -1.1575092 -0.1973015 -0.4875261 -0.1991750 -1.8150185 3 O -1.4115510 -0.2414952 0.4889651 -0.2414396 -1.2318514 0.4523092 0.4162537 0.3226225 -1.8150185 4 O -1.4858932 0.1985181 -0.6361938 0.1985737 -1.1575092 0.1973015 -0.4875261 0.1991750 -1.8150185 5 O -1.4115510 -0.2414952 -0.4889651 -0.2414396 -1.2318514 -0.4523092 -0.4162537 -0.3226225 -1.8150185 6 O -1.4858932 0.1985181 0.6361938 0.1985737 -1.1575092 -0.1973015 0.4875261 -0.1991750 -1.8150185 7 O -1.0676594 0.0428937 -0.1472288 0.0429493 -1.5757430 0.6496108 -0.0712724 0.5217975 -1.8150185 8 O -1.0676594 -0.0428937 -0.1472288 -0.0429493 -1.5757430 -0.6496108 -0.0712724 -0.5217975 -1.8150185 9 O -1.4115510 0.2414952 -0.4889651 0.2414396 -1.2318514 0.4523092 -0.4162537 0.3226225 -1.8150185 10 O -1.4115510 0.2414952 0.4889651 0.2414396 -1.2318514 -0.4523092 0.4162537 -0.3226225 -1.8150185 11 O -2.8880119 0.7409271 -0.0000000 0.6293707 -1.2909118 0.0000000 0.0000000 0.0000000 -0.7571399 12 O -2.2835431 -0.9783609 -0.0000000 -1.0899173 -1.8953805 0.0000000 0.0000000 0.0000000 -0.7571399 13 O -1.0968304 0.4047683 -0.0000000 0.2932120 -3.0820932 0.0000000 0.0000000 0.0000000 -0.7571399 14 O -2.2835431 0.9783609 -0.0000000 1.0899173 -1.8953805 0.0000000 0.0000000 0.0000000 -0.7571399 15 O -2.8880119 -0.7409271 -0.0000000 -0.6293707 -1.2909118 0.0000000 0.0000000 0.0000000 -0.7571399 16 O -1.0968304 -0.4047683 -0.0000000 -0.2932120 -3.0820932 0.0000000 0.0000000 0.0000000 -0.7571399 17 O -1.4858932 -0.1985181 0.6361938 -0.1985737 -1.1575092 0.1973015 0.4875261 0.1991750 -1.8150185 18 O -1.0676594 -0.0428937 0.1472288 -0.0429493 -1.5757430 0.6496108 0.0712724 0.5217975 -1.8150185 19 P 3.4895914 0.6558273 -0.0000000 0.4511531 3.5259420 0.0000000 0.0000000 0.0000000 3.0262835 20 P 3.9961910 -0.1586677 -0.0000000 -0.3633419 3.0193425 0.0000000 0.0000000 0.0000000 3.0262835 21 P 3.0375178 -0.1901483 -0.0000000 -0.3948225 3.9780157 0.0000000 0.0000000 0.0000000 3.0262835 22 P 3.4895914 -0.6558273 -0.0000000 -0.4511531 3.5259420 0.0000000 0.0000000 0.0000000 3.0262835 23 P 3.0375178 0.1901483 -0.0000000 0.3948225 3.9780157 0.0000000 0.0000000 0.0000000 3.0262835 24 P 3.9961910 0.1586677 -0.0000000 0.3633419 3.0193425 0.0000000 0.0000000 0.0000000 3.0262835 25 K 1.2654971 -0.0000000 -0.0000000 -0.0000000 1.2654971 0.0000000 0.0000000 0.0000000 1.1892666 26 K 1.2654971 -0.0000000 -0.0000000 -0.0000000 1.2654971 0.0000000 0.0000000 0.0000000 1.1892666 27 Ca 2.4097953 -0.0000000 -0.0000000 -0.0000000 2.4097953 0.0000000 0.0000000 0.0000000 2.8934139 28 Ca 2.4097953 -0.0000000 -0.0000000 -0.0000000 2.4097953 0.0000000 0.0000000 0.0000000 2.8934139 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000345 (xxy) -0.00000345 (xxy) -0.00000345 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000168 (xy) 0.00000168 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:54:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:54:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.828386544783612 0.000000000000000 0.000000000000000 b -3.414193272391806 5.913556214642455 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): 1 O 0.05412785497150 0.38910556679528 0.37326059875221 15.999 2 O 0.61089443320472 0.94587214502850 0.62673940124779 15.999 3 O 0.61089443320472 0.66502228817623 0.37326059875221 15.999 4 O 0.33497771182377 0.94587214502850 0.37326059875221 15.999 5 O 0.61089443320472 0.66502228817623 0.12673940124779 15.999 6 O 0.33497771182377 0.94587214502850 0.12673940124779 15.999 7 O 0.05412785497150 0.38910556679528 0.12673940124779 15.999 8 O 0.33497771182377 0.38910556679528 0.87326059875221 15.999 9 O 0.05412785497150 0.66502228817623 0.87326059875221 15.999 10 O 0.05412785497150 0.66502228817623 0.62673940124779 15.999 11 O 0.80591970886741 0.77223543560854 0.75000000000000 15.999 12 O 0.96631572674113 0.19408029113259 0.75000000000000 15.999 13 O 0.22776456439146 0.03368427325887 0.75000000000000 15.999 14 O 0.22776456439146 0.19408029113259 0.25000000000000 15.999 15 O 0.96631572674113 0.77223543560854 0.25000000000000 15.999 16 O 0.80591970886741 0.03368427325887 0.25000000000000 15.999 17 O 0.61089443320472 0.94587214502850 0.87326059875221 15.999 18 O 0.33497771182377 0.38910556679528 0.62673940124779 15.999 19 P 0.72947168865405 0.76957972259002 0.25000000000000 30.974 20 P 0.23042027740998 0.95989196606403 0.25000000000000 30.974 21 P 0.04010803393597 0.27052831134595 0.25000000000000 30.974 22 P 0.04010803393597 0.76957972259002 0.75000000000000 30.974 23 P 0.23042027740998 0.27052831134595 0.75000000000000 30.974 24 P 0.72947168865405 0.95989196606403 0.75000000000000 30.974 25 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 26 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 27 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 28 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.656773089567224 0.000000000000000 0.000000000000000 b -6.828386544783612 11.827112429284909 0.000000000000000 c 0.000000000000000 0.000000000000000 10.427900749999999 Atomic positions (fractional): 1 O 0.02706392748575 0.19455278339764 0.37326059875221 15.999 > 1 2 O 0.52706392748575 0.19455278339764 0.37326059875221 15.999 > 1 3 O 0.02706392748575 0.69455278339764 0.37326059875221 15.999 > 1 4 O 0.52706392748575 0.69455278339764 0.37326059875221 15.999 > 1 5 O 0.30544721660236 0.47293607251425 0.62673940124779 15.999 > 5 6 O 0.80544721660236 0.47293607251425 0.62673940124779 15.999 > 5 7 O 0.30544721660236 0.97293607251425 0.62673940124779 15.999 > 5 8 O 0.80544721660236 0.97293607251425 0.62673940124779 15.999 > 5 9 O 0.30544721660236 0.33251114408811 0.37326059875221 15.999 > 9 10 O 0.80544721660236 0.33251114408811 0.37326059875221 15.999 > 9 11 O 0.30544721660236 0.83251114408811 0.37326059875221 15.999 > 9 12 O 0.80544721660236 0.83251114408811 0.37326059875221 15.999 > 9 13 O 0.16748885591189 0.47293607251425 0.37326059875221 15.999 > 13 14 O 0.66748885591189 0.47293607251425 0.37326059875221 15.999 > 13 15 O 0.16748885591189 0.97293607251425 0.37326059875221 15.999 > 13 16 O 0.66748885591189 0.97293607251425 0.37326059875221 15.999 > 13 17 O 0.30544721660236 0.33251114408811 0.12673940124779 15.999 > 17 18 O 0.80544721660236 0.33251114408811 0.12673940124779 15.999 > 17 19 O 0.30544721660236 0.83251114408811 0.12673940124779 15.999 > 17 20 O 0.80544721660236 0.83251114408811 0.12673940124779 15.999 > 17 21 O 0.16748885591189 0.47293607251425 0.12673940124779 15.999 > 21 22 O 0.66748885591189 0.47293607251425 0.12673940124779 15.999 > 21 23 O 0.16748885591189 0.97293607251425 0.12673940124779 15.999 > 21 24 O 0.66748885591189 0.97293607251425 0.12673940124779 15.999 > 21 25 O 0.02706392748575 0.19455278339764 0.12673940124779 15.999 > 25 26 O 0.52706392748575 0.19455278339764 0.12673940124779 15.999 > 25 27 O 0.02706392748575 0.69455278339764 0.12673940124779 15.999 > 25 28 O 0.52706392748575 0.69455278339764 0.12673940124779 15.999 > 25 29 O 0.16748885591189 0.19455278339764 0.87326059875221 15.999 > 29 30 O 0.66748885591189 0.19455278339764 0.87326059875221 15.999 > 29 31 O 0.16748885591189 0.69455278339764 0.87326059875221 15.999 > 29 32 O 0.66748885591189 0.69455278339764 0.87326059875221 15.999 > 29 33 O 0.02706392748575 0.33251114408811 0.87326059875221 15.999 > 33 34 O 0.52706392748575 0.33251114408811 0.87326059875221 15.999 > 33 35 O 0.02706392748575 0.83251114408811 0.87326059875221 15.999 > 33 36 O 0.52706392748575 0.83251114408811 0.87326059875221 15.999 > 33 37 O 0.02706392748575 0.33251114408811 0.62673940124779 15.999 > 37 38 O 0.52706392748575 0.33251114408811 0.62673940124779 15.999 > 37 39 O 0.02706392748575 0.83251114408811 0.62673940124779 15.999 > 37 40 O 0.52706392748575 0.83251114408811 0.62673940124779 15.999 > 37 41 O 0.40295985443371 0.38611771780427 0.75000000000000 15.999 > 41 42 O 0.90295985443371 0.38611771780427 0.75000000000000 15.999 > 41 43 O 0.40295985443371 0.88611771780427 0.75000000000000 15.999 > 41 44 O 0.90295985443371 0.88611771780427 0.75000000000000 15.999 > 41 45 O 0.48315786337056 0.09704014556629 0.75000000000000 15.999 > 45 46 O 0.98315786337056 0.09704014556629 0.75000000000000 15.999 > 45 47 O 0.48315786337056 0.59704014556629 0.75000000000000 15.999 > 45 48 O 0.98315786337056 0.59704014556629 0.75000000000000 15.999 > 45 49 O 0.11388228219573 0.01684213662944 0.75000000000000 15.999 > 49 50 O 0.61388228219573 0.01684213662944 0.75000000000000 15.999 > 49 51 O 0.11388228219573 0.51684213662944 0.75000000000000 15.999 > 49 52 O 0.61388228219573 0.51684213662944 0.75000000000000 15.999 > 49 53 O 0.11388228219573 0.09704014556629 0.25000000000000 15.999 > 53 54 O 0.61388228219573 0.09704014556629 0.25000000000000 15.999 > 53 55 O 0.11388228219573 0.59704014556629 0.25000000000000 15.999 > 53 56 O 0.61388228219573 0.59704014556629 0.25000000000000 15.999 > 53 57 O 0.48315786337056 0.38611771780427 0.25000000000000 15.999 > 57 58 O 0.98315786337056 0.38611771780427 0.25000000000000 15.999 > 57 59 O 0.48315786337056 0.88611771780427 0.25000000000000 15.999 > 57 60 O 0.98315786337056 0.88611771780427 0.25000000000000 15.999 > 57 61 O 0.40295985443371 0.01684213662944 0.25000000000000 15.999 > 61 62 O 0.90295985443371 0.01684213662944 0.25000000000000 15.999 > 61 63 O 0.40295985443371 0.51684213662944 0.25000000000000 15.999 > 61 64 O 0.90295985443371 0.51684213662944 0.25000000000000 15.999 > 61 65 O 0.30544721660236 0.47293607251425 0.87326059875221 15.999 > 65 66 O 0.80544721660236 0.47293607251425 0.87326059875221 15.999 > 65 67 O 0.30544721660236 0.97293607251425 0.87326059875221 15.999 > 65 68 O 0.80544721660236 0.97293607251425 0.87326059875221 15.999 > 65 69 O 0.16748885591189 0.19455278339764 0.62673940124779 15.999 > 69 70 O 0.66748885591189 0.19455278339764 0.62673940124779 15.999 > 69 71 O 0.16748885591189 0.69455278339764 0.62673940124779 15.999 > 69 72 O 0.66748885591189 0.69455278339764 0.62673940124779 15.999 > 69 73 P 0.36473584432703 0.38478986129501 0.25000000000000 30.974 > 73 74 P 0.86473584432703 0.38478986129501 0.25000000000000 30.974 > 73 75 P 0.36473584432703 0.88478986129501 0.25000000000000 30.974 > 73 76 P 0.86473584432703 0.88478986129501 0.25000000000000 30.974 > 73 77 P 0.11521013870499 0.47994598303202 0.25000000000000 30.974 > 77 78 P 0.61521013870499 0.47994598303202 0.25000000000000 30.974 > 77 79 P 0.11521013870499 0.97994598303202 0.25000000000000 30.974 > 77 80 P 0.61521013870499 0.97994598303202 0.25000000000000 30.974 > 77 81 P 0.02005401696798 0.13526415567297 0.25000000000000 30.974 > 81 82 P 0.52005401696798 0.13526415567297 0.25000000000000 30.974 > 81 83 P 0.02005401696798 0.63526415567297 0.25000000000000 30.974 > 81 84 P 0.52005401696798 0.63526415567297 0.25000000000000 30.974 > 81 85 P 0.02005401696798 0.38478986129501 0.75000000000000 30.974 > 85 86 P 0.52005401696798 0.38478986129501 0.75000000000000 30.974 > 85 87 P 0.02005401696798 0.88478986129501 0.75000000000000 30.974 > 85 88 P 0.52005401696798 0.88478986129501 0.75000000000000 30.974 > 85 89 P 0.11521013870499 0.13526415567297 0.75000000000000 30.974 > 89 90 P 0.61521013870499 0.13526415567297 0.75000000000000 30.974 > 89 91 P 0.11521013870499 0.63526415567297 0.75000000000000 30.974 > 89 92 P 0.61521013870499 0.63526415567297 0.75000000000000 30.974 > 89 93 P 0.36473584432703 0.47994598303202 0.75000000000000 30.974 > 93 94 P 0.86473584432703 0.47994598303202 0.75000000000000 30.974 > 93 95 P 0.36473584432703 0.97994598303202 0.75000000000000 30.974 > 93 96 P 0.86473584432703 0.97994598303202 0.75000000000000 30.974 > 93 97 K 0.33333333333333 0.16666666666667 0.50000000000000 39.098 > 97 98 K 0.83333333333333 0.16666666666667 0.50000000000000 39.098 > 97 99 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 97 100 K 0.83333333333333 0.66666666666667 0.50000000000000 39.098 > 97 101 K 0.33333333333333 0.16666666666667 0.00000000000000 39.098 > 101 102 K 0.83333333333333 0.16666666666667 0.00000000000000 39.098 > 101 103 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 101 104 K 0.83333333333333 0.66666666666667 0.00000000000000 39.098 > 101 105 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 105 106 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 105 107 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 105 108 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 105 109 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 109 110 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 109 111 Ca 0.16666666666667 0.83333333333333 0.00000000000000 40.078 > 109 112 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4050831 -0.0000000 0.0000000 0.0000000 2.4050831 0.0000000 0.0000000 0.0000000 2.4064620 -------------------------- Born effective charges -------------------------- 1 O -1.0676594 0.0428937 0.1472288 0.0429493 -1.5757430 -0.6496108 0.0712724 -0.5217975 -1.8150185 2 O -1.4858932 -0.1985181 -0.6361938 -0.1985737 -1.1575092 -0.1973015 -0.4875261 -0.1991750 -1.8150185 3 O -1.4115510 -0.2414952 0.4889651 -0.2414396 -1.2318514 0.4523092 0.4162537 0.3226225 -1.8150185 4 O -1.4858932 0.1985181 -0.6361938 0.1985737 -1.1575092 0.1973015 -0.4875261 0.1991750 -1.8150185 5 O -1.4115510 -0.2414952 -0.4889651 -0.2414396 -1.2318514 -0.4523092 -0.4162537 -0.3226225 -1.8150185 6 O -1.4858932 0.1985181 0.6361938 0.1985737 -1.1575092 -0.1973015 0.4875261 -0.1991750 -1.8150185 7 O -1.0676594 0.0428937 -0.1472288 0.0429493 -1.5757430 0.6496108 -0.0712724 0.5217975 -1.8150185 8 O -1.0676594 -0.0428937 -0.1472288 -0.0429493 -1.5757430 -0.6496108 -0.0712724 -0.5217975 -1.8150185 9 O -1.4115510 0.2414952 -0.4889651 0.2414396 -1.2318514 0.4523092 -0.4162537 0.3226225 -1.8150185 10 O -1.4115510 0.2414952 0.4889651 0.2414396 -1.2318514 -0.4523092 0.4162537 -0.3226225 -1.8150185 11 O -2.8880119 0.7409271 -0.0000000 0.6293707 -1.2909118 0.0000000 0.0000000 0.0000000 -0.7571399 12 O -2.2835431 -0.9783609 -0.0000000 -1.0899173 -1.8953805 0.0000000 0.0000000 0.0000000 -0.7571399 13 O -1.0968304 0.4047683 -0.0000000 0.2932120 -3.0820932 0.0000000 0.0000000 0.0000000 -0.7571399 14 O -2.2835431 0.9783609 -0.0000000 1.0899173 -1.8953805 0.0000000 0.0000000 0.0000000 -0.7571399 15 O -2.8880119 -0.7409271 -0.0000000 -0.6293707 -1.2909118 0.0000000 0.0000000 0.0000000 -0.7571399 16 O -1.0968304 -0.4047683 -0.0000000 -0.2932120 -3.0820932 0.0000000 0.0000000 0.0000000 -0.7571399 17 O -1.4858932 -0.1985181 0.6361938 -0.1985737 -1.1575092 0.1973015 0.4875261 0.1991750 -1.8150185 18 O -1.0676594 -0.0428937 0.1472288 -0.0429493 -1.5757430 0.6496108 0.0712724 0.5217975 -1.8150185 19 P 3.4895914 0.6558273 -0.0000000 0.4511531 3.5259420 0.0000000 0.0000000 0.0000000 3.0262835 20 P 3.9961910 -0.1586677 -0.0000000 -0.3633419 3.0193425 0.0000000 0.0000000 0.0000000 3.0262835 21 P 3.0375178 -0.1901483 -0.0000000 -0.3948225 3.9780157 0.0000000 0.0000000 0.0000000 3.0262835 22 P 3.4895914 -0.6558273 -0.0000000 -0.4511531 3.5259420 0.0000000 0.0000000 0.0000000 3.0262835 23 P 3.0375178 0.1901483 -0.0000000 0.3948225 3.9780157 0.0000000 0.0000000 0.0000000 3.0262835 24 P 3.9961910 0.1586677 -0.0000000 0.3633419 3.0193425 0.0000000 0.0000000 0.0000000 3.0262835 25 K 1.2654971 -0.0000000 -0.0000000 -0.0000000 1.2654971 0.0000000 0.0000000 0.0000000 1.1892666 26 K 1.2654971 -0.0000000 -0.0000000 -0.0000000 1.2654971 0.0000000 0.0000000 0.0000000 1.1892666 27 Ca 2.4097953 -0.0000000 -0.0000000 -0.0000000 2.4097953 0.0000000 0.0000000 0.0000000 2.8934139 28 Ca 2.4097953 -0.0000000 -0.0000000 -0.0000000 2.4097953 0.0000000 0.0000000 0.0000000 2.8934139 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000345 (xxy) -0.00000345 (xxy) -0.00000345 (xyx) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 -0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 -0.000 0.000) 0.000 2.603 ( 0.000 -0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 -0.000 0.000) 0.000 2.988 ( 0.000 -0.000 0.000) 0.000 3.001 ( 0.000 -0.000 0.000) 0.000 3.069 ( 0.000 -0.000 0.000) 0.000 3.069 ( 0.000 -0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 -0.000 0.000) 0.000 4.058 ( 0.000 -0.000 0.000) 0.000 4.058 ( 0.000 -0.000 0.000) 0.000 4.202 ( 0.000 -0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 -0.000 0.000) 0.000 6.299 ( 0.000 -0.000 0.000) 0.000 6.696 ( 0.000 -0.000 0.000) 0.000 6.696 ( 0.000 -0.000 0.000) 0.000 6.792 ( 0.000 -0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 -0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.850 ( 0.000 -0.000 0.000) 0.000 8.850 ( 0.000 -0.000 0.000) 0.000 9.442 ( 0.000 0.000 0.000) 0.000 9.825 ( 0.000 0.000 0.000) 0.000 9.998 ( -0.000 0.000 0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 10.347 ( 0.000 -0.000 0.000) 0.000 10.347 ( 0.000 0.000 0.000) 0.000 10.507 ( 0.000 0.000 0.000) 0.000 10.507 ( 0.000 -0.000 0.000) 0.000 10.560 ( 0.000 0.000 0.000) 0.000 10.560 ( 0.000 -0.000 0.000) 0.000 10.707 ( 0.000 -0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 13.650 ( 0.000 -0.000 0.000) 0.000 13.650 ( 0.000 -0.000 0.000) 0.000 13.849 ( 0.000 -0.000 0.000) 0.000 13.849 ( 0.000 0.000 0.000) 0.000 13.961 ( 0.000 0.000 0.000) 0.000 14.087 ( 0.000 0.000 0.000) 0.000 14.087 ( 0.000 -0.000 0.000) 0.000 14.199 ( 0.000 -0.000 0.000) 0.000 14.225 ( 0.000 0.000 0.000) 0.000 14.225 ( 0.000 0.000 0.000) 0.000 15.158 ( 0.000 0.000 0.000) 0.000 15.380 ( -0.000 0.000 0.000) 0.000 17.228 ( 0.000 0.000 0.000) 0.000 17.230 ( 0.000 0.000 0.000) 0.000 18.607 ( -0.000 0.000 0.000) 0.000 18.708 ( 0.000 0.000 0.000) 0.000 21.930 ( 0.000 0.000 0.000) 0.000 21.930 ( 0.000 -0.000 0.000) 0.000 21.982 ( 0.000 0.000 0.000) 0.000 21.982 ( 0.000 -0.000 0.000) 0.000 27.061 ( 0.000 -0.000 0.000) 0.000 27.061 ( 0.000 0.000 0.000) 0.000 30.150 ( 0.000 -0.000 0.000) 0.000 30.150 ( 0.000 -0.000 0.000) 0.000 30.258 ( 0.000 -0.000 0.000) 0.000 30.258 ( 0.000 -0.000 0.000) 0.000 31.786 ( 0.000 -0.000 0.000) 0.000 31.786 ( 0.000 -0.000 0.000) 0.000 31.859 ( 0.000 -0.000 0.000) 0.000 31.859 ( 0.000 -0.000 0.000) 0.000 33.729 ( 0.000 -0.000 0.000) 0.000 33.870 ( 0.000 0.000 0.000) 0.000 35.785 ( 0.000 -0.000 0.000) 0.000 35.785 ( 0.000 -0.000 0.000) 0.000 35.935 ( 0.000 -0.000 0.000) 0.000 35.935 ( 0.000 -0.000 0.000) 0.000 35.971 ( 0.000 0.000 0.000) 0.000 38.579 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 22.999 13.279 0.000) 26.557 0.657 ( 26.673 15.399 0.000) 30.799 1.081 ( 43.427 25.073 0.000) 50.145 1.872 ( -12.059 -6.962 0.000) 13.925 1.989 ( -6.747 -3.895 0.000) 7.790 2.150 ( -11.114 -6.417 0.000) 12.833 2.460 ( -9.077 -5.241 0.000) 10.481 2.475 ( 7.577 4.374 0.000) 8.749 2.608 ( 4.950 2.858 0.000) 5.716 2.909 ( 0.738 0.426 0.000) 0.852 2.977 ( -4.516 -2.607 0.000) 5.215 3.041 ( -2.456 -1.418 0.000) 2.836 3.125 ( 4.080 2.356 0.000) 4.711 3.188 ( 5.925 3.421 0.000) 6.841 3.250 ( 7.217 4.167 0.000) 8.333 3.637 ( 4.026 2.325 0.000) 4.649 3.662 ( 6.624 3.825 0.000) 7.649 3.776 ( -2.112 -1.219 0.000) 2.438 3.922 ( -16.968 -9.796 0.000) 19.592 3.961 ( -6.080 -3.511 0.000) 7.021 4.041 ( -1.102 -0.636 0.000) 1.273 4.236 ( -3.201 -1.848 0.000) 3.696 4.250 ( 2.711 1.565 0.000) 3.130 5.044 ( -4.849 -2.799 0.000) 5.599 6.291 ( -0.527 -0.304 0.000) 0.609 6.321 ( 1.671 0.965 0.000) 1.930 6.699 ( 0.096 0.055 0.000) 0.111 6.800 ( 0.457 0.264 0.000) 0.528 7.274 ( 1.281 0.739 0.000) 1.479 8.020 ( -16.423 -9.482 0.000) 18.964 8.690 ( -3.623 -2.092 0.000) 4.183 8.692 ( -3.412 -1.970 0.000) 3.940 8.857 ( 0.557 0.322 0.000) 0.644 8.883 ( -5.032 -2.905 0.000) 5.811 9.410 ( -2.316 -1.337 0.000) 2.675 9.825 ( 0.013 0.007 0.000) 0.015 9.869 ( -8.337 -4.813 0.000) 9.627 10.120 ( 5.860 3.383 0.000) 6.767 10.375 ( 1.954 1.128 0.000) 2.256 10.437 ( 5.061 2.922 0.000) 5.844 10.501 ( -0.221 -0.128 0.000) 0.256 10.539 ( 2.631 1.519 0.000) 3.039 10.588 ( 1.618 0.934 0.000) 1.868 10.624 ( 4.765 2.751 0.000) 5.502 10.733 ( 2.324 1.342 0.000) 2.683 11.080 ( 1.452 0.838 0.000) 1.677 13.640 ( -0.766 -0.442 0.000) 0.884 13.660 ( 0.811 0.468 0.000) 0.936 13.843 ( -0.515 -0.297 0.000) 0.595 13.864 ( 1.095 0.632 0.000) 1.264 13.903 ( -3.563 -2.057 0.000) 4.114 14.123 ( -5.151 -2.974 0.000) 5.947 14.157 ( 3.929 2.268 0.000) 4.537 14.232 ( 1.325 0.765 0.000) 1.530 14.404 ( 13.313 7.686 0.000) 15.373 15.099 ( 0.067 0.039 0.000) 0.078 15.139 ( -1.428 -0.825 0.000) 1.649 15.398 ( 1.363 0.787 0.000) 1.574 17.228 ( -0.020 -0.011 0.000) 0.023 17.231 ( 0.130 0.075 0.000) 0.150 18.614 ( 0.658 0.380 0.000) 0.760 18.656 ( -3.464 -2.000 0.000) 4.000 21.935 ( 0.398 0.230 0.000) 0.460 21.953 ( 1.196 0.690 0.000) 1.381 21.999 ( 1.707 0.986 0.000) 1.971 22.602 ( -2.068 -1.194 0.000) 2.388 27.060 ( -0.035 -0.020 0.000) 0.040 27.061 ( -0.011 -0.007 0.000) 0.013 30.203 ( 3.409 1.968 0.000) 3.937 30.215 ( 2.332 1.347 0.000) 2.693 30.341 ( 6.885 3.975 0.000) 7.951 31.389 ( 0.358 0.207 0.000) 0.414 31.775 ( -1.169 -0.675 0.000) 1.350 31.825 ( -2.241 -1.294 0.000) 2.587 31.856 ( 0.538 0.311 0.000) 0.621 33.716 ( -4.058 -2.343 0.000) 4.686 33.758 ( 2.167 1.251 0.000) 2.502 33.890 ( 1.126 0.650 0.000) 1.300 35.780 ( -0.309 -0.178 0.000) 0.357 35.796 ( 0.863 0.498 0.000) 0.997 35.948 ( 0.886 0.512 0.000) 1.023 35.963 ( -0.514 -0.297 0.000) 0.594 35.993 ( 4.631 2.674 0.000) 5.348 38.445 ( -10.446 -6.031 0.000) 12.062 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 12.136 7.007 0.000) 14.014 1.269 ( 22.482 12.980 0.000) 25.960 1.522 ( -13.288 -7.672 0.000) 15.343 1.647 ( -20.590 -11.888 0.000) 23.775 1.862 ( -10.185 -5.880 0.000) 11.761 2.077 ( 36.457 21.049 0.000) 42.097 2.308 ( -2.852 -1.646 0.000) 3.293 2.663 ( 5.721 3.303 0.000) 6.606 2.692 ( -4.559 -2.632 0.000) 5.264 2.890 ( 3.363 1.942 0.000) 3.883 2.946 ( -4.609 -2.661 0.000) 5.322 2.987 ( 4.834 2.791 0.000) 5.582 3.225 ( 1.887 1.090 0.000) 2.179 3.247 ( -0.428 -0.247 0.000) 0.494 3.402 ( 4.803 2.773 0.000) 5.546 3.466 ( -15.478 -8.936 0.000) 17.872 3.702 ( -3.696 -2.134 0.000) 4.267 3.741 ( 3.045 1.758 0.000) 3.516 3.764 ( -5.327 -3.076 0.000) 6.151 3.917 ( 7.992 4.614 0.000) 9.228 4.026 ( 0.388 0.224 0.000) 0.448 4.192 ( 0.740 0.427 0.000) 0.855 4.330 ( 4.342 2.507 0.000) 5.014 4.884 ( -8.001 -4.619 0.000) 9.238 6.283 ( 0.114 0.066 0.000) 0.132 6.368 ( 1.818 1.050 0.000) 2.099 6.692 ( -0.809 -0.467 0.000) 0.935 6.802 ( -0.445 -0.257 0.000) 0.514 7.254 ( -3.384 -1.953 0.000) 3.907 7.572 ( -18.214 -10.516 0.000) 21.032 8.564 ( -5.731 -3.309 0.000) 6.618 8.587 ( -4.398 -2.539 0.000) 5.079 8.792 ( -2.132 -1.231 0.000) 2.462 8.866 ( 0.101 0.058 0.000) 0.117 9.343 ( -2.946 -1.701 0.000) 3.401 9.660 ( -7.998 -4.617 0.000) 9.235 9.824 ( -0.096 -0.055 0.000) 0.111 10.264 ( 5.331 3.078 0.000) 6.155 10.416 ( 0.923 0.533 0.000) 1.066 10.513 ( 1.460 0.843 0.000) 1.686 10.531 ( 2.455 1.417 0.000) 2.835 10.619 ( 1.021 0.590 0.000) 1.179 10.626 ( 3.937 2.273 0.000) 4.547 10.747 ( 4.208 2.429 0.000) 4.859 10.812 ( 3.488 2.014 0.000) 4.028 11.148 ( 4.255 2.456 0.000) 4.913 13.618 ( -0.884 -0.511 0.000) 1.021 13.687 ( 1.312 0.757 0.000) 1.515 13.805 ( -4.175 -2.411 0.000) 4.821 13.826 ( -0.757 -0.437 0.000) 0.874 13.896 ( 1.461 0.843 0.000) 1.687 13.965 ( -7.169 -4.139 0.000) 8.279 14.266 ( 4.825 2.786 0.000) 5.572 14.270 ( 1.692 0.977 0.000) 1.954 14.747 ( 12.576 7.261 0.000) 14.522 15.094 ( -2.157 -1.245 0.000) 2.491 15.097 ( -0.254 -0.147 0.000) 0.293 15.435 ( 1.425 0.823 0.000) 1.646 17.227 ( -0.042 -0.024 0.000) 0.049 17.235 ( 0.094 0.054 0.000) 0.109 18.590 ( -1.133 -0.654 0.000) 1.308 18.638 ( 1.182 0.683 0.000) 1.365 21.953 ( 1.114 0.643 0.000) 1.286 21.965 ( -0.043 -0.025 0.000) 0.050 22.065 ( 3.218 1.858 0.000) 3.716 22.531 ( -3.626 -2.094 0.000) 4.187 27.060 ( 0.001 0.001 0.000) 0.002 27.061 ( -0.013 -0.008 0.000) 0.015 30.289 ( 3.403 1.965 0.000) 3.929 30.295 ( 4.054 2.341 0.000) 4.681 30.552 ( 9.050 5.225 0.000) 10.450 31.406 ( 1.111 0.641 0.000) 1.283 31.716 ( -3.184 -1.838 0.000) 3.677 31.784 ( -1.127 -0.651 0.000) 1.301 31.876 ( 1.085 0.626 0.000) 1.253 33.593 ( -5.711 -3.297 0.000) 6.594 33.818 ( 2.388 1.379 0.000) 2.757 33.912 ( 0.604 0.349 0.000) 0.697 35.778 ( 0.213 0.123 0.000) 0.246 35.824 ( 1.294 0.747 0.000) 1.494 35.938 ( -1.221 -0.705 0.000) 1.409 35.978 ( 1.099 0.635 0.000) 1.269 36.150 ( 7.885 4.553 0.000) 9.105 38.116 ( -15.322 -8.846 0.000) 17.692 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -17.526 -10.119 0.000) 20.238 1.101 ( -21.402 -12.356 0.000) 24.713 1.530 ( 3.448 1.991 0.000) 3.982 1.701 ( 12.075 6.971 0.000) 13.943 1.715 ( 1.008 0.582 0.000) 1.164 2.277 ( -0.443 -0.256 0.000) 0.511 2.484 ( -8.972 -5.180 0.000) 10.360 2.648 ( -5.246 -3.029 0.000) 6.057 2.655 ( 5.444 3.143 0.000) 6.286 2.920 ( 2.065 1.192 0.000) 2.384 3.047 ( 6.227 3.595 0.000) 7.190 3.109 ( 4.237 2.446 0.000) 4.892 3.121 ( -0.048 -0.028 0.000) 0.056 3.208 ( -1.757 -1.014 0.000) 2.029 3.493 ( 12.609 7.280 0.000) 14.560 3.500 ( 3.595 2.076 0.000) 4.151 3.613 ( -5.508 -3.180 0.000) 6.360 3.615 ( -2.904 -1.676 0.000) 3.353 3.745 ( -2.227 -1.286 0.000) 2.571 4.060 ( 1.668 0.963 0.000) 1.926 4.084 ( 4.279 2.470 0.000) 4.941 4.277 ( 5.045 2.913 0.000) 5.826 4.468 ( 6.067 3.503 0.000) 7.005 4.662 ( -9.902 -5.717 0.000) 11.434 6.298 ( 0.948 0.547 0.000) 1.094 6.398 ( 0.575 0.332 0.000) 0.664 6.654 ( -2.184 -1.261 0.000) 2.522 6.781 ( -1.049 -0.605 0.000) 1.211 7.133 ( -5.309 -3.065 0.000) 6.130 7.207 ( -10.562 -6.098 0.000) 12.196 8.449 ( -3.318 -1.916 0.000) 3.831 8.502 ( -2.376 -1.372 0.000) 2.744 8.766 ( -0.337 -0.195 0.000) 0.389 8.864 ( -0.233 -0.135 0.000) 0.269 9.278 ( -2.123 -1.226 0.000) 2.451 9.505 ( -4.438 -2.562 0.000) 5.125 9.820 ( -0.194 -0.112 0.000) 0.224 10.369 ( 3.175 1.833 0.000) 3.667 10.426 ( 0.165 0.095 0.000) 0.190 10.558 ( 1.666 0.962 0.000) 1.924 10.567 ( 0.709 0.409 0.000) 0.818 10.641 ( 0.747 0.431 0.000) 0.862 10.705 ( 2.242 1.295 0.000) 2.589 10.808 ( 1.013 0.585 0.000) 1.169 10.880 ( 1.881 1.086 0.000) 2.172 11.262 ( 4.159 2.401 0.000) 4.802 13.601 ( -0.479 -0.276 0.000) 0.553 13.716 ( -2.825 -1.631 0.000) 3.262 13.716 ( 0.923 0.533 0.000) 1.066 13.807 ( -5.124 -2.958 0.000) 5.917 13.810 ( -0.536 -0.309 0.000) 0.619 13.929 ( 1.112 0.642 0.000) 1.284 14.309 ( 1.274 0.735 0.000) 1.471 14.374 ( 3.576 2.065 0.000) 4.129 14.964 ( 5.194 2.999 0.000) 5.997 15.044 ( -1.650 -0.953 0.000) 1.906 15.087 ( -0.474 -0.274 0.000) 0.548 15.461 ( 0.667 0.385 0.000) 0.770 17.227 ( 0.037 0.021 0.000) 0.043 17.236 ( 0.004 0.002 0.000) 0.005 18.602 ( 1.520 0.878 0.000) 1.755 18.666 ( 0.998 0.576 0.000) 1.152 21.958 ( -0.412 -0.238 0.000) 0.475 21.988 ( 1.575 0.909 0.000) 1.818 22.135 ( 2.168 1.251 0.000) 2.503 22.439 ( -3.437 -1.984 0.000) 3.969 27.060 ( 0.029 0.017 0.000) 0.033 27.060 ( -0.007 -0.004 0.000) 0.009 30.365 ( 2.475 1.429 0.000) 2.858 30.388 ( 3.185 1.839 0.000) 3.677 30.733 ( 5.242 3.026 0.000) 6.053 31.438 ( 1.240 0.716 0.000) 1.432 31.649 ( -2.017 -1.164 0.000) 2.329 31.761 ( -0.769 -0.444 0.000) 0.888 31.905 ( 1.124 0.649 0.000) 1.298 33.460 ( -4.521 -2.610 0.000) 5.220 33.864 ( 1.282 0.740 0.000) 1.481 33.920 ( 0.079 0.046 0.000) 0.091 35.791 ( 0.794 0.458 0.000) 0.917 35.853 ( 0.934 0.539 0.000) 1.079 35.904 ( -1.376 -0.794 0.000) 1.589 36.001 ( 0.648 0.374 0.000) 0.748 36.351 ( 7.682 4.435 0.000) 8.871 37.760 ( -12.409 -7.164 0.000) 14.329 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.801 ( -0.000 -0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.693 ( -0.000 -0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 8.409 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 8.860 ( 0.000 0.000 0.000) 0.000 9.250 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 10.410 ( 0.000 0.000 0.000) 0.000 10.428 ( 0.000 0.000 0.000) 0.000 10.574 ( 0.000 0.000 0.000) 0.000 10.580 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.732 ( 0.000 0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 10.902 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 13.595 ( 0.000 0.000 0.000) 0.000 13.680 ( 0.000 0.000 0.000) 0.000 13.728 ( 0.000 0.000 0.000) 0.000 13.741 ( 0.000 0.000 0.000) 0.000 13.803 ( 0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 14.325 ( 0.000 0.000 0.000) 0.000 14.421 ( 0.000 0.000 0.000) 0.000 15.022 ( 0.000 0.000 0.000) 0.000 15.023 ( 0.000 0.000 0.000) 0.000 15.080 ( 0.000 0.000 0.000) 0.000 15.469 ( 0.000 0.000 0.000) 0.000 17.228 ( 0.000 0.000 0.000) 0.000 17.236 ( 0.000 0.000 0.000) 0.000 18.628 ( 0.000 0.000 0.000) 0.000 18.680 ( 0.000 0.000 0.000) 0.000 21.952 ( 0.000 0.000 0.000) 0.000 22.012 ( 0.000 0.000 0.000) 0.000 22.162 ( 0.000 0.000 0.000) 0.000 22.391 ( 0.000 0.000 0.000) 0.000 27.060 ( 0.000 0.000 0.000) 0.000 27.061 ( 0.000 0.000 0.000) 0.000 30.397 ( 0.000 0.000 0.000) 0.000 30.431 ( 0.000 0.000 0.000) 0.000 30.797 ( 0.000 0.000 0.000) 0.000 31.455 ( 0.000 0.000 0.000) 0.000 31.624 ( 0.000 0.000 0.000) 0.000 31.751 ( 0.000 0.000 0.000) 0.000 31.921 ( 0.000 0.000 0.000) 0.000 33.400 ( 0.000 0.000 0.000) 0.000 33.879 ( 0.000 0.000 0.000) 0.000 33.920 ( 0.000 0.000 0.000) 0.000 35.805 ( 0.000 0.000 0.000) 0.000 35.865 ( 0.000 0.000 0.000) 0.000 35.883 ( 0.000 0.000 0.000) 0.000 36.009 ( 0.000 0.000 0.000) 0.000 36.461 ( 0.000 0.000 0.000) 0.000 37.590 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 10.118 17.525 0.000) 20.236 1.177 ( 15.951 27.628 0.000) 31.902 1.637 ( -8.217 -14.233 0.000) 16.434 1.723 ( -12.412 -21.499 0.000) 24.825 1.766 ( 19.705 34.131 0.000) 39.411 1.928 ( -5.814 -10.070 0.000) 11.628 2.418 ( 0.390 0.675 0.000) 0.779 2.629 ( 5.116 8.861 0.000) 10.232 2.738 ( 4.000 6.929 0.000) 8.000 2.820 ( -2.053 -3.556 0.000) 4.106 2.957 ( -1.464 -2.536 0.000) 2.928 3.025 ( -2.728 -4.726 0.000) 5.457 3.147 ( 1.848 3.201 0.000) 3.697 3.241 ( 1.206 2.089 0.000) 2.412 3.369 ( 2.877 4.982 0.000) 5.753 3.516 ( -9.604 -16.635 0.000) 19.208 3.710 ( 2.407 4.169 0.000) 4.813 3.769 ( -0.383 -0.664 0.000) 0.767 3.824 ( -1.160 -2.009 0.000) 2.319 3.896 ( 1.627 2.817 0.000) 3.253 4.009 ( -0.954 -1.653 0.000) 1.909 4.185 ( -1.339 -2.319 0.000) 2.677 4.311 ( 2.402 4.160 0.000) 4.804 4.919 ( -4.622 -8.006 0.000) 9.245 6.284 ( -0.222 -0.385 0.000) 0.445 6.357 ( 1.408 2.438 0.000) 2.815 6.685 ( -0.900 -1.559 0.000) 1.800 6.805 ( 0.008 0.014 0.000) 0.017 7.272 ( -1.414 -2.449 0.000) 2.828 7.711 ( -9.753 -16.892 0.000) 19.505 8.595 ( -3.367 -5.832 0.000) 6.734 8.647 ( -1.918 -3.322 0.000) 3.835 8.775 ( -2.853 -4.942 0.000) 5.706 8.867 ( 0.118 0.204 0.000) 0.235 9.359 ( -1.961 -3.397 0.000) 3.923 9.715 ( -4.803 -8.320 0.000) 9.607 9.828 ( 0.109 0.190 0.000) 0.219 10.231 ( 3.593 6.223 0.000) 7.186 10.421 ( 1.498 2.594 0.000) 2.996 10.463 ( -0.295 -0.510 0.000) 0.589 10.546 ( 2.019 3.498 0.000) 4.039 10.588 ( -0.193 -0.334 0.000) 0.386 10.599 ( 2.349 4.068 0.000) 4.697 10.749 ( 4.142 7.174 0.000) 8.284 10.798 ( 2.457 4.255 0.000) 4.913 11.098 ( 0.757 1.312 0.000) 1.515 13.622 ( -0.664 -1.150 0.000) 1.328 13.678 ( 0.601 1.042 0.000) 1.203 13.832 ( -0.283 -0.490 0.000) 0.566 13.840 ( -2.134 -3.697 0.000) 4.269 13.889 ( 0.962 1.665 0.000) 1.923 14.011 ( -3.992 -6.914 0.000) 7.984 14.235 ( 2.383 4.127 0.000) 4.765 14.271 ( 1.901 3.292 0.000) 3.801 14.656 ( 7.831 13.564 0.000) 15.663 15.089 ( -0.540 -0.935 0.000) 1.079 15.106 ( -1.258 -2.179 0.000) 2.516 15.426 ( 0.905 1.568 0.000) 1.810 17.227 ( -0.033 -0.057 0.000) 0.066 17.234 ( 0.066 0.115 0.000) 0.133 18.602 ( -1.200 -2.079 0.000) 2.400 18.630 ( 0.633 1.096 0.000) 1.266 21.926 ( -0.202 -0.350 0.000) 0.404 22.001 ( 0.722 1.251 0.000) 1.444 22.027 ( 1.769 3.064 0.000) 3.538 22.554 ( -1.846 -3.197 0.000) 3.691 27.045 ( -0.554 -0.960 0.000) 1.108 27.075 ( 0.520 0.901 0.000) 1.041 30.186 ( 0.980 1.697 0.000) 1.960 30.389 ( 3.979 6.891 0.000) 7.957 30.468 ( 5.367 9.297 0.000) 10.735 31.388 ( -0.054 -0.094 0.000) 0.108 31.745 ( -1.866 -3.232 0.000) 3.732 31.776 ( -0.714 -1.237 0.000) 1.428 31.883 ( 0.965 1.672 0.000) 1.931 33.628 ( -3.313 -5.739 0.000) 6.627 33.801 ( 1.321 2.288 0.000) 2.642 33.903 ( 0.312 0.541 0.000) 0.625 35.784 ( 0.202 0.349 0.000) 0.403 35.800 ( 0.093 0.161 0.000) 0.186 35.945 ( -0.626 -1.084 0.000) 1.252 35.995 ( 1.756 3.041 0.000) 3.511 36.084 ( 3.532 6.117 0.000) 7.063 38.214 ( -8.520 -14.757 0.000) 17.040 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -11.174 -7.253 0.000) 13.321 1.243 ( -11.713 -18.269 0.000) 21.701 1.467 ( 2.934 1.111 0.000) 3.137 1.662 ( 7.674 18.861 0.000) 20.362 1.769 ( -3.312 -2.408 0.000) 4.095 2.303 ( 15.306 -2.986 0.000) 15.594 2.383 ( -9.599 4.836 0.000) 10.749 2.653 ( -8.155 -0.579 0.000) 8.175 2.744 ( -5.709 -2.178 0.000) 6.111 2.944 ( 7.801 3.480 0.000) 8.542 2.954 ( 6.749 6.684 0.000) 9.499 2.992 ( 7.959 -1.483 0.000) 8.096 3.189 ( -0.969 3.239 0.000) 3.381 3.252 ( -1.403 0.783 0.000) 1.607 3.378 ( 4.470 3.528 0.000) 5.694 3.457 ( 3.015 2.186 0.000) 3.724 3.616 ( -4.887 -8.907 0.000) 10.159 3.749 ( -7.475 3.339 0.000) 8.187 3.779 ( -0.356 0.546 0.000) 0.652 3.999 ( 2.926 -0.838 0.000) 3.043 4.025 ( 3.480 2.331 0.000) 4.189 4.200 ( 4.630 0.692 0.000) 4.681 4.430 ( 4.166 6.228 0.000) 7.493 4.732 ( -6.040 -8.495 0.000) 10.423 6.273 ( 0.056 -1.457 0.000) 1.458 6.420 ( 1.353 4.258 0.000) 4.468 6.629 ( -1.062 -5.555 0.000) 5.656 6.797 ( -0.769 -0.135 0.000) 0.781 7.130 ( -5.812 -10.223 0.000) 11.760 7.413 ( -9.972 -3.018 0.000) 10.418 8.472 ( -3.529 -3.883 0.000) 5.247 8.563 ( -3.598 -1.268 0.000) 3.815 8.708 ( 0.995 -5.370 0.000) 5.462 8.872 ( 0.113 0.367 0.000) 0.384 9.272 ( -2.231 -5.223 0.000) 5.680 9.562 ( -4.248 -3.699 0.000) 5.633 9.828 ( -0.360 0.212 0.000) 0.418 10.356 ( 2.915 5.294 0.000) 6.044 10.435 ( -0.908 0.416 0.000) 0.999 10.489 ( 2.869 -0.283 0.000) 2.883 10.586 ( 1.512 -2.315 0.000) 2.765 10.606 ( 0.589 3.437 0.000) 3.487 10.685 ( 2.286 3.043 0.000) 3.806 10.865 ( 1.307 4.869 0.000) 5.042 10.877 ( -0.502 5.013 0.000) 5.038 11.161 ( 5.843 -0.810 0.000) 5.899 13.597 ( -0.411 -1.397 0.000) 1.456 13.695 ( 0.674 -0.302 0.000) 0.739 13.758 ( -3.076 -2.120 0.000) 3.736 13.829 ( -0.275 0.893 0.000) 0.934 13.857 ( -4.787 -5.424 0.000) 7.234 13.928 ( 0.904 2.032 0.000) 2.224 14.302 ( 1.467 2.462 0.000) 2.866 14.377 ( 2.530 6.837 0.000) 7.290 14.891 ( 5.952 4.850 0.000) 7.678 15.055 ( -1.495 -2.240 0.000) 2.693 15.065 ( 0.229 -2.546 0.000) 2.557 15.455 ( 0.705 0.915 0.000) 1.155 17.226 ( 0.010 -0.028 0.000) 0.030 17.235 ( 0.020 0.002 0.000) 0.020 18.594 ( 0.789 1.265 0.000) 1.491 18.658 ( 0.918 1.178 0.000) 1.493 21.919 ( 0.666 -1.856 0.000) 1.972 22.012 ( -0.386 1.645 0.000) 1.690 22.105 ( 2.661 2.329 0.000) 3.537 22.477 ( -2.839 -2.653 0.000) 3.886 27.024 ( 0.002 -1.922 0.000) 1.922 27.095 ( 0.030 1.844 0.000) 1.845 30.253 ( 3.961 0.908 0.000) 4.064 30.514 ( -0.192 11.224 0.000) 11.226 30.665 ( 6.023 4.947 0.000) 7.794 31.390 ( 1.588 -2.158 0.000) 2.679 31.671 ( -2.107 -2.272 0.000) 3.099 31.761 ( -0.243 -0.794 0.000) 0.831 31.923 ( 0.424 3.280 0.000) 3.307 33.490 ( -4.141 -6.210 0.000) 7.464 33.837 ( 1.154 -0.163 0.000) 1.166 33.916 ( 0.590 0.462 0.000) 0.749 35.789 ( -0.055 0.711 0.000) 0.713 35.814 ( 1.650 -1.024 0.000) 1.942 35.917 ( -1.063 -1.197 0.000) 1.601 36.053 ( -0.725 5.639 0.000) 5.686 36.248 ( 7.526 4.487 0.000) 8.761 37.874 ( -10.995 -12.963 0.000) 16.998 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -12.265 -1.719 0.000) 12.385 0.984 ( -9.459 7.141 0.000) 11.852 1.489 ( 1.235 -6.065 0.000) 6.190 1.793 ( 1.476 4.749 0.000) 4.973 1.833 ( 1.698 0.968 0.000) 1.955 2.195 ( -5.504 -6.031 0.000) 8.165 2.384 ( 6.109 -8.837 0.000) 10.743 2.564 ( -1.041 -10.249 0.000) 10.302 2.572 ( -7.358 10.301 0.000) 12.659 3.070 ( 4.143 -0.072 0.000) 4.144 3.116 ( -0.790 7.772 0.000) 7.812 3.150 ( 6.409 0.701 0.000) 6.447 3.227 ( -2.844 2.932 0.000) 4.085 3.284 ( -4.998 14.898 0.000) 15.714 3.440 ( 0.136 -11.235 0.000) 11.236 3.556 ( 3.477 2.349 0.000) 4.196 3.590 ( 4.998 2.533 0.000) 5.604 3.697 ( 2.075 6.354 0.000) 6.684 3.719 ( -3.840 -2.190 0.000) 4.421 4.033 ( 2.272 -2.472 0.000) 3.357 4.091 ( 3.126 -1.788 0.000) 3.602 4.315 ( 4.440 0.498 0.000) 4.468 4.535 ( -6.015 -4.755 0.000) 7.667 4.550 ( 2.243 3.056 0.000) 3.791 6.258 ( 1.181 -3.151 0.000) 3.366 6.481 ( -1.320 6.037 0.000) 6.180 6.547 ( 1.163 -7.924 0.000) 8.009 6.780 ( -1.039 0.537 0.000) 1.170 6.951 ( -0.977 -7.963 0.000) 8.023 7.268 ( -7.460 5.536 0.000) 9.290 8.401 ( -1.082 -1.364 0.000) 1.741 8.509 ( -1.793 0.540 0.000) 1.872 8.683 ( 2.759 -5.978 0.000) 6.584 8.877 ( -0.227 0.695 0.000) 0.731 9.192 ( 0.829 -6.122 0.000) 6.178 9.489 ( -2.229 0.683 0.000) 2.331 9.823 ( -0.332 0.226 0.000) 0.401 10.427 ( 0.029 -0.436 0.000) 0.437 10.437 ( 0.034 4.321 0.000) 4.321 10.525 ( 1.320 -0.505 0.000) 1.414 10.592 ( 2.228 -3.285 0.000) 3.969 10.639 ( -0.863 3.099 0.000) 3.217 10.736 ( 0.514 1.536 0.000) 1.620 10.883 ( -2.822 4.080 0.000) 4.961 10.914 ( 0.042 2.079 0.000) 2.079 11.250 ( 4.737 -3.009 0.000) 5.612 13.582 ( 0.375 -1.413 0.000) 1.462 13.697 ( -1.606 -0.670 0.000) 1.740 13.697 ( 0.873 -1.612 0.000) 1.833 13.751 ( -2.100 -1.686 0.000) 2.693 13.836 ( -0.800 1.953 0.000) 2.110 13.958 ( -0.158 1.940 0.000) 1.947 14.342 ( -0.128 2.434 0.000) 2.438 14.471 ( -0.852 6.750 0.000) 6.803 14.973 ( 2.860 -2.798 0.000) 4.001 15.016 ( -0.322 -1.598 0.000) 1.630 15.053 ( 1.263 -2.294 0.000) 2.619 15.469 ( 0.156 0.325 0.000) 0.361 17.227 ( 0.054 -0.027 0.000) 0.060 17.235 ( 0.008 -0.041 0.000) 0.042 18.631 ( 0.627 1.540 0.000) 1.663 18.682 ( 0.301 0.959 0.000) 1.005 21.911 ( 1.299 -2.846 0.000) 3.129 22.025 ( 0.071 0.903 0.000) 0.905 22.158 ( 0.832 1.118 0.000) 1.393 22.413 ( -1.920 -0.271 0.000) 1.939 27.009 ( 0.890 -2.335 0.000) 2.499 27.110 ( -0.818 2.224 0.000) 2.370 30.321 ( 2.267 0.003 0.000) 2.267 30.606 ( -4.197 12.554 0.000) 13.237 30.769 ( 2.488 0.060 0.000) 2.488 31.397 ( 2.917 -4.625 0.000) 5.468 31.631 ( -0.766 -0.419 0.000) 0.873 31.750 ( -0.248 -0.241 0.000) 0.345 31.959 ( -0.982 3.866 0.000) 3.989 33.378 ( -0.813 -4.932 0.000) 4.998 33.844 ( 1.318 -2.271 0.000) 2.626 33.929 ( 0.032 0.694 0.000) 0.694 35.798 ( 0.594 -0.134 0.000) 0.609 35.830 ( 1.276 -1.271 0.000) 1.801 35.888 ( -0.701 -0.716 0.000) 1.002 36.085 ( -2.791 6.372 0.000) 6.956 36.410 ( 5.431 0.742 0.000) 5.481 37.604 ( -5.068 -6.794 0.000) 8.476 ======================= Grid point 19 (9/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -5.748 -9.956 0.000) 11.496 1.105 ( 4.643 8.042 0.000) 9.287 1.412 ( -2.762 -4.784 0.000) 5.524 1.818 ( 2.768 4.795 0.000) 5.536 1.823 ( -2.422 -4.196 0.000) 4.845 2.260 ( 2.094 3.627 0.000) 4.188 2.290 ( -8.093 -14.018 0.000) 16.187 2.533 ( -7.013 -12.147 0.000) 14.026 2.729 ( 3.574 6.190 0.000) 7.147 2.981 ( 1.463 2.535 0.000) 2.927 3.054 ( 2.921 5.060 0.000) 5.843 3.149 ( 5.563 9.635 0.000) 11.125 3.264 ( -0.034 -0.058 0.000) 0.068 3.397 ( -4.634 -8.027 0.000) 9.269 3.443 ( 7.079 12.262 0.000) 14.159 3.484 ( 3.402 5.892 0.000) 6.803 3.527 ( 1.298 2.248 0.000) 2.596 3.749 ( -2.121 -3.673 0.000) 4.242 3.798 ( 0.733 1.270 0.000) 1.467 3.989 ( 0.190 0.329 0.000) 0.380 4.041 ( -0.228 -0.396 0.000) 0.457 4.249 ( 2.105 3.647 0.000) 4.211 4.544 ( 2.170 3.759 0.000) 4.341 4.566 ( -3.723 -6.448 0.000) 7.445 6.230 ( -1.208 -2.093 0.000) 2.416 6.482 ( -4.128 -7.149 0.000) 8.255 6.528 ( 2.883 4.993 0.000) 5.766 6.797 ( 0.024 0.041 0.000) 0.048 6.920 ( -4.467 -7.738 0.000) 8.935 7.382 ( -0.545 -0.944 0.000) 1.090 8.418 ( -0.822 -1.424 0.000) 1.644 8.512 ( -1.646 -2.850 0.000) 3.291 8.621 ( -1.459 -2.526 0.000) 2.917 8.880 ( 0.190 0.330 0.000) 0.381 9.145 ( -3.251 -5.631 0.000) 6.502 9.515 ( -0.620 -1.074 0.000) 1.241 9.828 ( -0.094 -0.163 0.000) 0.188 10.422 ( -0.544 -0.943 0.000) 1.089 10.467 ( 2.656 4.601 0.000) 5.312 10.514 ( 0.934 1.617 0.000) 1.867 10.549 ( -0.514 -0.890 0.000) 1.028 10.664 ( 1.112 1.926 0.000) 2.224 10.741 ( 1.117 1.935 0.000) 2.235 10.924 ( 1.025 1.775 0.000) 2.050 10.957 ( 0.316 0.547 0.000) 0.632 11.158 ( 0.697 1.207 0.000) 1.394 13.568 ( -0.672 -1.164 0.000) 1.344 13.681 ( -0.444 -0.770 0.000) 0.889 13.708 ( -1.504 -2.604 0.000) 3.007 13.767 ( -1.459 -2.527 0.000) 2.918 13.853 ( 0.605 1.047 0.000) 1.209 13.974 ( 1.149 1.991 0.000) 2.299 14.361 ( 1.570 2.719 0.000) 3.140 14.535 ( 4.239 7.343 0.000) 8.479 14.915 ( -1.334 -2.311 0.000) 2.668 15.009 ( -1.085 -1.880 0.000) 2.171 15.020 ( -0.730 -1.264 0.000) 1.459 15.470 ( 0.244 0.423 0.000) 0.489 17.226 ( -0.000 -0.001 0.000) 0.001 17.235 ( -0.019 -0.033 0.000) 0.038 18.634 ( 1.073 1.859 0.000) 2.146 18.685 ( 0.778 1.348 0.000) 1.556 21.880 ( -0.994 -1.722 0.000) 1.988 22.026 ( 0.047 0.081 0.000) 0.093 22.157 ( 1.192 2.065 0.000) 2.384 22.432 ( -0.792 -1.371 0.000) 1.583 26.987 ( -0.795 -1.377 0.000) 1.590 27.130 ( 0.760 1.317 0.000) 1.520 30.305 ( 1.829 3.168 0.000) 3.658 30.727 ( 2.455 4.252 0.000) 4.910 30.754 ( 4.186 7.250 0.000) 8.372 31.320 ( -2.422 -4.195 0.000) 4.844 31.636 ( -0.491 -0.850 0.000) 0.982 31.753 ( -0.074 -0.128 0.000) 0.148 31.996 ( 1.830 3.169 0.000) 3.659 33.353 ( -3.400 -5.890 0.000) 6.801 33.815 ( -0.764 -1.324 0.000) 1.529 33.932 ( 0.395 0.684 0.000) 0.790 35.789 ( -0.289 -0.500 0.000) 0.577 35.813 ( 0.420 0.727 0.000) 0.840 35.891 ( -0.651 -1.128 0.000) 1.302 36.175 ( 2.826 4.895 0.000) 5.653 36.333 ( 1.981 3.431 0.000) 3.962 37.617 ( -5.837 -10.111 0.000) 11.675 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.801 1.387 0.000) 1.602 1.299 ( -2.990 5.180 0.000) 5.981 1.373 ( -4.027 6.974 0.000) 8.053 1.743 ( 2.670 -4.625 0.000) 5.340 1.873 ( -1.354 2.346 0.000) 2.709 2.039 ( 4.880 -8.452 0.000) 9.760 2.335 ( 2.757 -4.775 0.000) 5.514 2.366 ( 0.405 -0.701 0.000) 0.810 2.802 ( -6.032 10.448 0.000) 12.065 3.067 ( 3.830 -6.634 0.000) 7.661 3.083 ( 1.425 -2.469 0.000) 2.850 3.237 ( 1.755 -3.040 0.000) 3.510 3.277 ( -3.371 5.839 0.000) 6.743 3.320 ( -2.205 3.819 0.000) 4.409 3.488 ( -1.425 2.467 0.000) 2.849 3.582 ( 0.444 -0.769 0.000) 0.888 3.637 ( -0.858 1.487 0.000) 1.717 3.669 ( 0.713 -1.235 0.000) 1.426 3.825 ( -3.378 5.851 0.000) 6.756 3.994 ( 0.473 -0.819 0.000) 0.946 4.036 ( 1.300 -2.251 0.000) 2.600 4.282 ( 1.664 -2.882 0.000) 3.328 4.502 ( -0.411 0.711 0.000) 0.822 4.582 ( -0.218 0.378 0.000) 0.436 6.204 ( 0.835 -1.447 0.000) 1.671 6.393 ( 2.800 -4.849 0.000) 5.599 6.589 ( -1.788 3.098 0.000) 3.577 6.797 ( -0.414 0.717 0.000) 0.828 6.836 ( 1.632 -2.826 0.000) 3.264 7.370 ( -1.798 3.113 0.000) 3.595 8.401 ( -0.568 0.984 0.000) 1.137 8.483 ( 1.637 -2.836 0.000) 3.274 8.593 ( 0.874 -1.513 0.000) 1.747 8.884 ( -0.026 0.046 0.000) 0.053 9.079 ( 1.932 -3.346 0.000) 3.864 9.505 ( -0.290 0.502 0.000) 0.579 9.826 ( -0.017 0.029 0.000) 0.033 10.411 ( 0.359 -0.622 0.000) 0.719 10.513 ( -0.618 1.071 0.000) 1.237 10.533 ( -0.343 0.594 0.000) 0.686 10.552 ( -0.322 0.558 0.000) 0.644 10.685 ( -0.655 1.135 0.000) 1.311 10.762 ( -0.409 0.709 0.000) 0.819 10.936 ( -0.766 1.327 0.000) 1.533 10.952 ( -0.371 0.642 0.000) 0.742 11.180 ( 1.334 -2.310 0.000) 2.667 13.555 ( 0.468 -0.810 0.000) 0.935 13.671 ( 0.395 -0.685 0.000) 0.790 13.674 ( 0.525 -0.910 0.000) 1.051 13.744 ( -0.156 0.270 0.000) 0.312 13.865 ( -0.384 0.665 0.000) 0.768 13.997 ( -0.744 1.288 0.000) 1.487 14.395 ( -1.051 1.821 0.000) 2.102 14.632 ( -4.173 7.227 0.000) 8.346 14.868 ( 3.336 -5.778 0.000) 6.672 14.987 ( 0.493 -0.853 0.000) 0.985 15.005 ( 1.026 -1.777 0.000) 2.052 15.474 ( -0.060 0.104 0.000) 0.120 17.226 ( 0.020 -0.035 0.000) 0.041 17.234 ( 0.010 -0.018 0.000) 0.020 18.654 ( -0.320 0.553 0.000) 0.639 18.704 ( -0.446 0.773 0.000) 0.893 21.859 ( 0.915 -1.585 0.000) 1.830 22.026 ( 0.164 -0.283 0.000) 0.327 22.180 ( -0.425 0.736 0.000) 0.850 22.419 ( -0.233 0.404 0.000) 0.466 26.972 ( 0.567 -0.982 0.000) 1.134 27.145 ( -0.523 0.907 0.000) 1.047 30.347 ( -0.809 1.402 0.000) 1.619 30.747 ( 0.686 -1.189 0.000) 1.373 30.872 ( -6.109 10.580 0.000) 12.217 31.257 ( 4.204 -7.281 0.000) 8.407 31.629 ( -0.063 0.110 0.000) 0.127 31.752 ( -0.125 0.217 0.000) 0.250 32.034 ( -1.372 2.376 0.000) 2.744 33.283 ( 1.726 -2.989 0.000) 3.451 33.799 ( 0.804 -1.392 0.000) 1.607 33.939 ( -0.113 0.195 0.000) 0.225 35.783 ( 0.372 -0.645 0.000) 0.744 35.823 ( -0.040 0.069 0.000) 0.079 35.877 ( 0.158 -0.273 0.000) 0.316 36.230 ( -3.703 6.414 0.000) 7.406 36.376 ( 2.075 -3.593 0.000) 4.149 37.500 ( 1.512 -2.619 0.000) 3.024 ======================= Grid point 73 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 29.792) 29.792 0.551 ( 0.000 0.000 29.792) 29.792 1.051 ( 0.000 0.000 53.475) 53.475 2.078 ( 0.000 0.000 -2.142) 2.142 2.078 ( 0.000 0.000 -2.142) 2.142 2.337 ( 0.000 0.000 8.121) 8.121 2.455 ( 0.000 -0.000 7.876) 7.876 2.510 ( 0.000 0.000 -11.887) 11.887 2.510 ( 0.000 -0.000 -11.887) 11.887 2.681 ( 0.000 0.000 -7.640) 7.640 2.681 ( 0.000 0.000 -7.640) 7.640 2.945 ( 0.000 0.000 -5.351) 5.351 3.309 ( 0.000 0.000 -7.690) 7.690 3.363 ( 0.000 0.000 11.241) 11.241 3.363 ( 0.000 0.000 11.241) 11.241 3.606 ( 0.000 0.000 2.298) 2.298 3.606 ( 0.000 0.000 2.298) 2.298 3.734 ( 0.000 0.000 -31.171) 31.171 3.780 ( 0.000 0.000 -0.385) 0.385 3.780 ( 0.000 0.000 -0.385) 0.385 4.068 ( -0.000 0.000 0.152) 0.152 4.068 ( 0.000 0.000 0.152) 0.152 4.579 ( 0.000 0.000 13.494) 13.494 5.058 ( 0.000 0.000 -4.742) 4.742 6.333 ( 0.000 0.000 3.511) 3.511 6.333 ( 0.000 0.000 3.511) 3.511 6.658 ( 0.000 0.000 -3.828) 3.828 6.658 ( 0.000 0.000 -3.828) 3.828 8.070 ( 0.000 0.000 5.055) 5.055 8.259 ( 0.000 0.000 0.585) 0.585 8.736 ( 0.000 0.000 0.724) 0.724 8.736 ( 0.000 0.000 0.724) 0.724 8.833 ( 0.000 0.000 -1.625) 1.625 8.833 ( -0.000 0.000 -1.625) 1.625 9.844 ( 0.000 0.000 1.887) 1.887 9.994 ( 0.000 -0.000 -0.256) 0.256 10.004 ( 0.000 0.000 -2.635) 2.635 10.069 ( -0.000 0.000 -1.186) 1.186 10.352 ( 0.000 0.000 0.531) 0.531 10.352 ( 0.000 0.000 0.531) 0.531 10.458 ( 0.000 0.000 -3.132) 3.132 10.458 ( 0.000 0.000 -3.132) 3.132 10.611 ( 0.000 0.000 3.338) 3.338 10.611 ( 0.000 0.000 3.338) 3.338 10.707 ( -0.000 0.000 -0.125) 0.125 10.707 ( 0.000 0.000 -0.125) 0.125 13.662 ( 0.000 0.000 1.223) 1.223 13.662 ( 0.000 0.000 1.223) 1.223 13.820 ( 0.000 0.000 -2.716) 2.716 13.820 ( 0.000 -0.000 -2.716) 2.716 13.983 ( -0.000 0.000 2.245) 2.245 14.110 ( -0.000 0.000 2.078) 2.078 14.110 ( 0.000 -0.000 2.078) 2.078 14.175 ( 0.000 0.000 -2.360) 2.360 14.219 ( -0.000 0.000 -0.712) 0.712 14.219 ( 0.000 -0.000 -0.712) 0.712 15.260 ( 0.000 -0.000 1.405) 1.405 15.368 ( 0.000 0.000 -1.195) 1.195 17.228 ( 0.000 0.000 0.013) 0.013 17.229 ( 0.000 0.000 -0.017) 0.017 18.617 ( 0.000 0.000 1.073) 1.073 18.699 ( 0.000 0.000 -0.884) 0.884 21.935 ( 0.000 0.000 0.498) 0.498 21.935 ( 0.000 0.000 0.498) 0.498 21.977 ( 0.000 0.000 -0.500) 0.500 21.977 ( 0.000 0.000 -0.500) 0.500 27.061 ( 0.000 -0.000 -0.003) 0.003 27.061 ( 0.000 -0.000 -0.008) 0.008 30.160 ( 0.000 0.000 1.006) 1.006 30.160 ( 0.000 0.000 1.006) 1.006 30.247 ( 0.000 0.000 -1.067) 1.067 30.247 ( 0.000 0.000 -1.067) 1.067 31.792 ( 0.000 0.000 0.599) 0.599 31.792 ( -0.000 0.000 0.599) 0.599 31.851 ( 0.000 0.000 -0.809) 0.809 31.851 ( 0.000 0.000 -0.809) 0.809 33.741 ( 0.000 0.000 1.280) 1.280 33.856 ( 0.000 0.000 -1.447) 1.447 35.801 ( 0.000 0.000 1.554) 1.554 35.801 ( 0.000 0.000 1.554) 1.554 35.922 ( 0.000 0.000 -1.324) 1.324 35.922 ( 0.000 0.000 -1.324) 1.324 38.531 ( 0.000 0.000 0.535) 0.535 38.574 ( 0.000 -0.000 -0.496) 0.496 ======================= Grid point 74 (12/30) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 18.185 10.499 14.469) 25.500 0.854 ( 19.793 11.427 18.553) 29.437 1.445 ( 24.988 14.427 33.815) 44.452 1.945 ( -11.977 -6.915 -8.951) 16.473 1.981 ( -7.703 -4.447 7.652) 11.733 2.121 ( -12.482 -7.206 -3.147) 14.752 2.349 ( -4.344 -2.508 -1.846) 5.345 2.522 ( 2.858 1.650 -2.286) 4.015 2.616 ( 5.917 3.416 -2.743) 7.363 2.760 ( 2.420 1.397 -8.712) 9.149 2.765 ( 3.847 2.221 -9.278) 10.287 2.999 ( 3.873 2.236 -0.872) 4.556 3.103 ( -6.335 -3.657 -2.524) 7.738 3.333 ( -2.328 -1.344 6.556) 7.086 3.402 ( 1.287 0.743 5.533) 5.729 3.629 ( 0.668 0.385 -9.902) 9.932 3.648 ( 0.150 0.086 -2.769) 2.774 3.754 ( -0.486 -0.281 -13.549) 13.561 3.782 ( -1.393 -0.804 2.644) 3.095 3.831 ( 6.411 3.701 2.379) 7.775 4.070 ( -0.279 -0.161 0.323) 0.456 4.149 ( 0.409 0.236 2.501) 2.545 4.517 ( -3.949 -2.280 11.823) 12.671 4.991 ( -4.935 -2.849 -4.908) 7.521 6.333 ( -0.435 -0.251 3.829) 3.862 6.354 ( 1.512 0.873 3.458) 3.874 6.664 ( 0.466 0.269 -3.476) 3.517 6.751 ( 5.001 2.888 -4.985) 7.629 7.563 ( -19.034 -10.989 18.995) 29.049 8.014 ( -17.284 -9.979 -0.906) 19.978 8.695 ( -3.562 -2.057 0.717) 4.175 8.696 ( -3.610 -2.084 0.404) 4.188 8.831 ( -2.643 -1.526 -3.832) 4.898 8.836 ( 0.256 0.148 -2.052) 2.073 9.551 ( -10.676 -6.164 10.580) 16.245 9.826 ( -3.305 -1.908 -0.047) 3.817 9.883 ( -4.913 -2.837 1.505) 5.869 10.072 ( 3.776 2.180 -3.953) 5.886 10.410 ( 2.191 1.265 2.374) 3.469 10.433 ( 4.663 2.692 -0.348) 5.396 10.478 ( 1.287 0.743 -1.804) 2.337 10.501 ( 2.872 1.658 -2.230) 3.996 10.641 ( 1.869 1.079 3.853) 4.416 10.650 ( 3.483 2.011 2.136) 4.553 10.733 ( 2.474 1.428 -0.077) 2.857 10.983 ( 5.630 3.250 -7.769) 10.130 13.655 ( -0.566 -0.327 1.581) 1.711 13.675 ( 0.641 0.370 1.402) 1.585 13.814 ( -0.933 -0.538 -2.485) 2.708 13.836 ( 0.887 0.512 -2.704) 2.891 13.928 ( -2.874 -1.659 2.250) 4.010 14.100 ( -4.588 -2.649 -2.277) 5.766 14.167 ( 3.164 1.827 0.931) 3.770 14.221 ( 1.533 0.885 -0.918) 1.994 14.420 ( 14.540 8.395 1.608) 16.867 14.773 ( 19.540 11.281 -16.717) 28.080 15.244 ( -1.240 -0.716 3.244) 3.546 15.386 ( 1.286 0.743 -1.313) 1.982 17.228 ( -0.044 -0.026 -0.019) 0.055 17.229 ( 0.031 0.018 -0.153) 0.157 18.576 ( -0.600 -0.346 -1.650) 1.789 18.644 ( -3.607 -2.083 -1.188) 4.332 21.940 ( 0.419 0.242 0.493) 0.691 21.963 ( 1.198 0.692 0.920) 1.661 21.995 ( 2.146 1.239 -0.171) 2.483 22.324 ( 10.841 6.259 -16.905) 21.035 27.060 ( -0.031 -0.018 0.004) 0.036 27.061 ( -0.014 -0.008 -0.010) 0.019 30.216 ( 2.359 1.362 0.120) 2.727 30.221 ( 3.254 1.879 1.449) 4.027 30.348 ( 8.914 5.146 1.261) 10.370 31.111 ( 24.872 14.360 -28.784) 40.662 31.783 ( -0.964 -0.557 0.891) 1.426 31.821 ( -1.979 -1.143 -0.436) 2.327 31.842 ( 0.481 0.277 -1.361) 1.470 32.198 ( 31.553 18.217 -44.457) 57.479 33.767 ( 1.880 1.085 0.907) 2.352 33.866 ( 0.728 0.420 -1.506) 1.725 35.804 ( 0.348 0.201 2.362) 2.396 35.813 ( 0.912 0.527 1.626) 1.937 35.936 ( 1.074 0.620 -1.308) 1.803 35.976 ( 4.322 2.495 -1.747) 5.288 37.493 ( -48.658 -28.093 59.057) 81.514 38.420 ( -11.881 -6.859 -2.642) 13.971 ======================= Grid point 75 (13/30) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 12.189 7.037 10.130) 17.341 1.340 ( 16.296 9.408 6.808) 20.010 1.558 ( -15.757 -9.098 -7.931) 19.849 1.673 ( -11.770 -6.795 13.379) 19.071 1.869 ( -4.462 -2.576 1.073) 5.263 2.113 ( 21.146 12.208 6.144) 25.178 2.300 ( -0.935 -0.540 1.219) 1.629 2.620 ( 4.540 2.621 -7.731) 9.341 2.653 ( -1.996 -1.152 -4.826) 5.349 2.774 ( -0.892 -0.515 -10.088) 10.141 2.902 ( 7.311 4.221 -3.934) 9.314 3.051 ( 1.858 1.072 -3.543) 4.142 3.098 ( 2.954 1.706 5.391) 6.380 3.274 ( -0.934 -0.539 2.174) 2.427 3.438 ( -0.687 -0.397 0.247) 0.831 3.494 ( -5.776 -3.335 1.550) 6.847 3.638 ( -0.074 -0.043 -7.409) 7.409 3.711 ( -3.191 -1.842 -7.029) 7.936 3.834 ( 1.533 0.885 8.958) 9.132 3.985 ( 2.944 1.700 5.241) 6.247 4.059 ( 1.683 0.972 -3.532) 4.031 4.113 ( -1.137 -0.656 5.842) 5.987 4.462 ( 0.335 0.193 7.263) 7.274 4.829 ( -8.194 -4.731 -5.403) 10.895 6.322 ( -0.121 -0.070 3.623) 3.625 6.392 ( 1.353 0.781 2.471) 2.923 6.676 ( 0.227 0.131 -1.503) 1.526 6.818 ( 0.210 0.121 -0.318) 0.400 7.281 ( -6.940 -4.007 3.653) 8.807 7.560 ( -17.640 -10.185 -1.488) 20.424 8.569 ( -5.822 -3.361 0.490) 6.740 8.585 ( -4.655 -2.688 -0.171) 5.378 8.773 ( -1.433 -0.827 -1.640) 2.330 8.839 ( -0.013 -0.008 -2.564) 2.564 9.399 ( -4.274 -2.467 5.297) 7.240 9.650 ( -7.815 -4.512 -1.139) 9.095 9.856 ( 0.047 0.027 3.133) 3.134 10.185 ( 4.996 2.885 -6.546) 8.725 10.445 ( 0.589 0.340 1.747) 1.875 10.514 ( 1.790 1.034 0.273) 2.085 10.524 ( 2.271 1.311 -0.566) 2.683 10.571 ( 2.807 1.621 -2.637) 4.179 10.682 ( 1.383 0.799 3.269) 3.639 10.755 ( 3.738 2.158 0.603) 4.358 10.825 ( 4.392 2.535 1.388) 5.258 11.088 ( 4.464 2.577 -5.594) 7.606 13.637 ( -0.771 -0.445 1.961) 2.154 13.690 ( 0.360 0.208 0.201) 0.462 13.768 ( -2.687 -1.552 -2.484) 3.975 13.859 ( 0.651 0.376 -3.507) 3.587 13.863 ( -2.313 -1.335 2.531) 3.679 13.968 ( -5.467 -3.156 -0.063) 6.313 14.263 ( 4.488 2.591 -0.313) 5.192 14.263 ( 1.943 1.122 -0.606) 2.324 14.780 ( 12.729 7.349 3.216) 15.046 15.008 ( 3.522 2.033 -3.883) 5.623 15.204 ( -1.877 -1.084 5.640) 6.042 15.420 ( 1.301 0.751 -1.582) 2.182 17.226 ( -0.062 -0.036 -0.078) 0.105 17.231 ( 0.100 0.058 -0.319) 0.339 18.579 ( -0.969 -0.559 -1.113) 1.578 18.597 ( 1.754 1.013 -3.292) 3.865 21.958 ( 1.052 0.607 0.460) 1.299 21.974 ( 0.013 0.008 0.689) 0.690 22.073 ( 3.403 1.965 1.032) 4.063 22.426 ( -0.096 -0.055 -9.209) 9.210 27.060 ( -0.002 -0.001 0.005) 0.006 27.060 ( -0.015 -0.009 -0.015) 0.023 30.289 ( 3.395 1.960 0.064) 3.921 30.304 ( 3.660 2.113 0.518) 4.258 30.617 ( 11.341 6.548 7.269) 14.978 31.361 ( 3.816 2.203 -5.359) 6.938 31.729 ( -2.908 -1.679 1.410) 3.641 31.789 ( -0.781 -0.451 0.642) 1.107 31.856 ( 0.701 0.405 -1.944) 2.106 32.813 ( 15.145 8.744 -53.533) 56.317 33.818 ( 2.061 1.190 0.134) 2.384 33.884 ( 0.564 0.326 -1.726) 1.845 35.824 ( 1.346 0.777 4.410) 4.675 35.841 ( 1.324 0.765 1.712) 2.296 35.966 ( 1.221 0.705 -1.120) 1.801 36.123 ( 7.445 4.298 -2.755) 9.028 36.663 ( -21.888 -12.637 49.467) 55.550 38.053 ( -16.796 -9.697 -6.681) 20.513 ======================= Grid point 76 (14/30) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -14.574 -8.414 15.190) 22.671 1.132 ( -12.958 -7.481 3.183) 15.297 1.628 ( -0.635 -0.366 8.061) 8.095 1.722 ( 9.723 5.613 2.586) 11.521 1.870 ( 7.272 4.198 14.380) 16.652 2.274 ( -1.225 -0.707 -0.144) 1.422 2.314 ( -2.619 -1.512 -7.398) 7.992 2.665 ( -1.703 -0.983 -0.542) 2.039 2.781 ( 2.253 1.301 -10.297) 10.620 2.811 ( 10.835 6.256 3.272) 12.932 2.950 ( -3.051 -1.762 -3.549) 5.001 3.123 ( 1.487 0.859 0.170) 1.725 3.180 ( 4.119 2.378 2.502) 5.374 3.329 ( 2.833 1.636 9.668) 10.207 3.376 ( 5.035 2.907 -0.624) 5.847 3.549 ( -6.570 -3.793 -1.773) 7.791 3.556 ( 5.123 2.958 -1.088) 6.015 3.645 ( -1.581 -0.913 -2.915) 3.439 3.796 ( -3.005 -1.735 4.909) 6.011 4.034 ( 2.432 1.404 -3.944) 4.842 4.116 ( 0.279 0.161 3.813) 3.827 4.159 ( 5.741 3.315 -8.257) 10.589 4.488 ( 0.060 0.035 -0.210) 0.221 4.606 ( -9.401 -5.427 -5.437) 12.140 6.330 ( 0.610 0.352 2.999) 3.080 6.414 ( 0.481 0.278 1.445) 1.548 6.663 ( -1.275 -0.736 1.005) 1.782 6.785 ( -2.123 -1.226 -0.226) 2.462 7.155 ( -3.673 -2.121 2.341) 4.844 7.226 ( -8.928 -5.155 1.565) 10.427 8.452 ( -3.422 -1.976 0.263) 3.960 8.494 ( -2.594 -1.497 -0.794) 3.098 8.757 ( -0.090 -0.052 -0.710) 0.718 8.838 ( -0.081 -0.047 -2.462) 2.464 9.311 ( -2.764 -1.596 3.199) 4.519 9.493 ( -4.654 -2.687 -1.260) 5.519 9.860 ( 0.206 0.119 4.128) 4.135 10.296 ( 3.701 2.137 -6.559) 7.828 10.450 ( -0.011 -0.007 1.595) 1.595 10.549 ( 0.239 0.138 -1.372) 1.399 10.558 ( 1.510 0.872 0.048) 1.744 10.636 ( 2.347 1.355 -1.930) 3.327 10.702 ( 0.172 0.100 1.272) 1.287 10.802 ( 0.442 0.255 -0.622) 0.805 10.916 ( 2.701 1.559 3.215) 4.479 11.202 ( 4.146 2.394 -5.467) 7.267 13.624 ( -0.178 -0.103 2.235) 2.244 13.682 ( -1.070 -0.618 -2.391) 2.692 13.698 ( -2.623 -1.514 -1.503) 3.381 13.821 ( -1.148 -0.663 1.177) 1.773 13.829 ( -2.398 -1.385 0.635) 2.841 13.903 ( 0.022 0.013 -2.192) 2.192 14.312 ( 1.795 1.037 0.345) 2.102 14.366 ( 3.478 2.008 -0.818) 4.099 14.994 ( 4.938 2.851 2.674) 6.298 15.038 ( -0.103 -0.060 0.635) 0.646 15.163 ( -1.279 -0.739 5.924) 6.105 15.442 ( 0.463 0.267 -2.045) 2.114 17.226 ( 0.042 0.024 -0.083) 0.096 17.233 ( 0.045 0.026 -0.278) 0.282 18.596 ( 1.699 0.981 -0.573) 2.043 18.642 ( 1.611 0.930 -2.188) 2.872 21.969 ( -0.320 -0.185 0.998) 1.064 21.990 ( 1.393 0.804 0.135) 1.614 22.142 ( 2.090 1.206 0.968) 2.600 22.388 ( -2.187 -1.263 -4.917) 5.527 27.060 ( 0.007 0.004 -0.013) 0.015 27.060 ( 0.007 0.004 -0.012) 0.015 30.365 ( 2.496 1.441 0.062) 2.883 30.388 ( 2.833 1.636 -0.190) 3.277 30.844 ( 6.570 3.793 11.321) 13.628 31.423 ( 1.662 0.960 -1.778) 2.616 31.668 ( -1.818 -1.050 2.263) 3.087 31.772 ( -0.566 -0.327 1.395) 1.541 31.874 ( 0.717 0.414 -2.895) 3.011 33.011 ( 3.151 1.819 -38.395) 38.567 33.858 ( 1.090 0.629 -0.507) 1.357 33.891 ( 0.066 0.038 -1.937) 1.938 35.869 ( 2.159 1.247 7.096) 7.522 35.871 ( 0.942 0.544 1.743) 2.055 35.990 ( 0.669 0.386 -0.772) 1.092 36.300 ( -9.354 -5.401 32.812) 34.544 36.314 ( 7.396 4.270 -3.774) 9.336 37.669 ( -13.189 -7.615 -9.487) 17.943 ======================= Grid point 77 (15/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 0.000 19.154) 19.154 0.963 ( 0.000 0.000 14.254) 14.254 1.598 ( 0.000 0.000 7.393) 7.393 1.838 ( 0.000 0.000 -0.070) 0.070 2.011 ( -0.000 -0.000 18.704) 18.704 2.255 ( 0.000 0.000 -1.284) 1.284 2.258 ( 0.000 0.000 -4.225) 4.225 2.630 ( 0.000 0.000 3.349) 3.349 2.814 ( 0.000 0.000 -6.583) 6.583 2.855 ( 0.000 0.000 14.974) 14.974 2.962 ( 0.000 0.000 -7.239) 7.239 3.186 ( 0.000 0.000 -1.877) 1.877 3.227 ( 0.000 0.000 1.288) 1.288 3.313 ( 0.000 0.000 7.454) 7.454 3.478 ( 0.000 0.000 0.945) 0.945 3.504 ( 0.000 0.000 -5.679) 5.679 3.605 ( 0.000 0.000 -6.916) 6.916 3.618 ( 0.000 0.000 -0.267) 0.267 3.810 ( 0.000 0.000 3.901) 3.901 4.065 ( 0.000 0.000 -6.219) 6.219 4.102 ( 0.000 0.000 1.715) 1.715 4.281 ( 0.000 0.000 -7.927) 7.927 4.456 ( 0.000 0.000 -8.061) 8.061 4.456 ( 0.000 0.000 -3.604) 3.604 6.340 ( 0.000 0.000 2.471) 2.471 6.419 ( 0.000 0.000 1.276) 1.276 6.639 ( 0.000 0.000 2.140) 2.140 6.753 ( 0.000 0.000 -1.093) 1.093 7.108 ( 0.000 0.000 4.422) 4.422 7.122 ( 0.000 0.000 3.830) 3.830 8.409 ( 0.000 0.000 0.144) 0.144 8.462 ( 0.000 0.000 -1.086) 1.086 8.758 ( 0.000 0.000 -0.452) 0.452 8.837 ( 0.000 0.000 -2.217) 2.217 9.275 ( 0.000 0.000 2.420) 2.420 9.435 ( 0.000 0.000 -1.579) 1.579 9.863 ( 0.000 0.000 4.766) 4.766 10.345 ( 0.000 0.000 -6.017) 6.017 10.449 ( 0.000 0.000 1.338) 1.338 10.550 ( 0.000 0.000 -1.797) 1.797 10.578 ( 0.000 0.000 -0.119) 0.119 10.674 ( 0.000 0.000 -0.665) 0.665 10.696 ( 0.000 0.000 -0.509) 0.509 10.802 ( 0.000 0.000 -1.277) 1.277 10.949 ( 0.000 0.000 3.990) 3.990 11.257 ( 0.000 0.000 -5.488) 5.488 13.626 ( 0.000 0.000 3.114) 3.114 13.660 ( 0.000 0.000 -1.853) 1.853 13.661 ( 0.000 0.000 -3.240) 3.240 13.802 ( 0.000 0.000 2.501) 2.501 13.806 ( 0.000 0.000 0.498) 0.498 13.906 ( 0.000 0.000 -3.665) 3.665 14.336 ( 0.000 0.000 1.005) 1.005 14.412 ( 0.000 0.000 -0.925) 0.925 15.033 ( 0.000 0.000 1.780) 1.780 15.049 ( 0.000 0.000 2.287) 2.287 15.147 ( 0.000 0.000 5.588) 5.588 15.446 ( 0.000 0.000 -2.385) 2.385 17.227 ( 0.000 0.000 -0.070) 0.070 17.233 ( 0.000 0.000 -0.225) 0.225 18.623 ( 0.000 0.000 -0.354) 0.354 18.663 ( 0.000 0.000 -1.503) 1.503 21.964 ( 0.000 0.000 1.155) 1.155 22.011 ( 0.000 0.000 -0.180) 0.180 22.168 ( 0.000 0.000 0.779) 0.779 22.355 ( 0.000 0.000 -3.527) 3.527 27.060 ( 0.000 0.000 -0.015) 0.015 27.060 ( 0.000 0.000 -0.019) 0.019 30.398 ( 0.000 0.000 0.089) 0.089 30.426 ( 0.000 0.000 -0.533) 0.533 30.925 ( 0.000 0.000 12.681) 12.681 31.444 ( 0.000 0.000 -1.282) 1.282 31.646 ( 0.000 0.000 2.594) 2.594 31.764 ( 0.000 0.000 1.720) 1.720 31.884 ( 0.000 0.000 -3.414) 3.414 33.040 ( 0.000 0.000 -32.731) 32.731 33.871 ( 0.000 0.000 -0.743) 0.743 33.891 ( 0.000 0.000 -2.019) 2.019 35.883 ( 0.000 0.000 1.747) 1.747 35.905 ( 0.000 0.000 8.822) 8.822 35.997 ( 0.000 0.000 -0.468) 0.468 36.183 ( 0.000 0.000 26.257) 26.257 36.421 ( 0.000 0.000 -4.127) 4.127 37.490 ( 0.000 0.000 -10.444) 10.444 ======================= Grid point 83 (16/30) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 9.657 16.727 8.401) 21.063 1.279 ( 13.337 23.100 9.194) 28.213 1.656 ( -10.412 -18.035 -6.156) 21.715 1.773 ( -6.662 -11.538 12.965) 18.590 1.866 ( 4.248 7.358 5.540) 10.143 1.950 ( 2.858 4.950 5.898) 8.213 2.336 ( -0.105 -0.181 -4.599) 4.603 2.573 ( 1.418 2.456 -5.786) 6.444 2.710 ( 2.524 4.371 -7.331) 8.900 2.808 ( 3.289 5.697 1.882) 6.843 2.847 ( 1.948 3.374 -14.976) 15.475 2.991 ( -2.552 -4.420 0.622) 5.142 3.065 ( 1.364 2.363 2.577) 3.754 3.325 ( -0.428 -0.741 2.426) 2.573 3.398 ( -0.173 -0.300 0.008) 0.346 3.502 ( -5.252 -9.097 -0.799) 10.535 3.629 ( -0.739 -1.279 -8.613) 8.739 3.746 ( 1.010 1.749 -4.997) 5.389 3.873 ( 1.855 3.213 3.408) 5.037 3.962 ( 3.827 6.629 6.398) 9.976 4.070 ( -0.579 -1.003 0.562) 1.288 4.103 ( -1.473 -2.552 5.191) 5.969 4.453 ( -1.180 -2.043 8.106) 8.442 4.877 ( -4.316 -7.476 -4.303) 9.645 6.325 ( -0.287 -0.497 3.850) 3.893 6.382 ( 1.032 1.787 2.670) 3.374 6.663 ( -0.258 -0.446 -2.055) 2.119 6.819 ( 1.220 2.112 -0.997) 2.635 7.325 ( -5.434 -9.412 6.078) 12.452 7.691 ( -10.174 -17.621 -2.241) 20.470 8.606 ( -3.245 -5.620 1.106) 6.583 8.643 ( -2.063 -3.573 -0.327) 4.139 8.754 ( -2.272 -3.936 -1.762) 4.874 8.838 ( -0.053 -0.091 -2.804) 2.806 9.424 ( -3.021 -5.233 6.128) 8.606 9.703 ( -4.631 -8.021 -1.267) 9.348 9.860 ( 0.079 0.136 2.982) 2.986 10.157 ( 3.093 5.357 -6.129) 8.708 10.451 ( 0.993 1.720 1.486) 2.480 10.460 ( 0.235 0.407 0.169) 0.499 10.534 ( 1.938 3.356 -0.810) 3.959 10.558 ( 1.736 3.007 -1.801) 3.912 10.647 ( 0.469 0.812 3.473) 3.597 10.765 ( 3.892 6.741 1.241) 7.882 10.798 ( 2.458 4.258 0.234) 4.922 11.041 ( 1.354 2.346 -5.256) 5.913 13.641 ( -0.533 -0.924 1.979) 2.248 13.684 ( 0.161 0.279 0.624) 0.703 13.788 ( -1.009 -1.748 -2.703) 3.373 13.851 ( 0.178 0.308 -2.733) 2.756 13.886 ( -1.097 -1.900 1.995) 2.966 14.005 ( -3.204 -5.549 -0.680) 6.444 14.235 ( 2.239 3.877 -0.002) 4.477 14.260 ( 1.880 3.256 -0.936) 3.874 14.687 ( 8.099 14.028 3.092) 16.491 14.973 ( 3.218 5.575 -6.195) 8.934 15.211 ( -1.384 -2.397 5.239) 5.926 15.412 ( 0.852 1.476 -1.482) 2.259 17.226 ( -0.047 -0.082 -0.067) 0.116 17.230 ( 0.057 0.098 -0.298) 0.319 18.586 ( 0.792 1.372 -3.275) 3.638 18.589 ( -1.112 -1.927 -1.246) 2.550 21.934 ( -0.129 -0.223 0.810) 0.850 22.000 ( 0.439 0.761 -0.460) 0.992 22.038 ( 2.131 3.691 1.626) 4.561 22.423 ( 0.987 1.710 -10.989) 11.165 27.048 ( -0.451 -0.781 0.281) 0.944 27.072 ( 0.418 0.725 -0.279) 0.882 30.206 ( 1.225 2.122 1.949) 3.130 30.372 ( 3.531 6.116 -1.872) 7.306 30.526 ( 6.706 11.615 6.436) 14.876 31.318 ( 2.565 4.443 -8.265) 9.728 31.755 ( -1.801 -3.119 1.012) 3.741 31.781 ( -0.369 -0.639 0.730) 1.038 31.864 ( 0.712 1.233 -1.905) 2.378 32.693 ( 11.736 20.327 -57.127) 61.761 33.803 ( 1.127 1.952 0.370) 2.285 33.879 ( 0.415 0.719 -1.625) 1.824 35.816 ( 0.419 0.726 2.707) 2.834 35.827 ( 0.587 1.017 2.983) 3.206 35.978 ( 1.646 2.851 -1.634) 3.675 36.062 ( 3.346 5.796 -2.242) 7.058 36.823 ( -15.834 -27.425 54.629) 63.144 38.161 ( -9.435 -16.342 -5.636) 19.694 ======================= Grid point 84 (17/30) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -9.166 -5.909 8.014) 13.533 1.284 ( -9.122 -8.419 6.851) 14.178 1.537 ( 2.884 -2.832 5.246) 6.622 1.717 ( 6.070 13.403 7.377) 16.459 1.854 ( -0.231 2.880 6.759) 7.351 2.220 ( 5.424 0.205 -4.322) 6.938 2.324 ( 1.122 1.256 -3.083) 3.514 2.593 ( -0.438 -3.772 -7.585) 8.482 2.799 ( -1.760 6.204 1.424) 6.605 2.855 ( 0.978 7.185 -4.993) 8.804 2.936 ( 3.476 1.226 -6.679) 7.628 3.060 ( 7.744 1.545 5.439) 9.589 3.124 ( 3.798 1.299 -0.374) 4.031 3.255 ( -4.210 0.253 0.910) 4.314 3.394 ( 3.777 0.801 3.830) 5.438 3.469 ( 4.052 1.344 -1.336) 4.473 3.584 ( -0.791 -5.627 -4.403) 7.189 3.727 ( -4.930 0.540 -2.178) 5.417 3.859 ( -4.694 0.355 5.912) 7.557 4.031 ( -0.927 1.024 1.311) 1.904 4.046 ( 2.279 -1.225 2.067) 3.312 4.138 ( 3.695 3.381 -2.059) 5.415 4.470 ( 1.970 1.370 2.445) 3.426 4.694 ( -6.639 -7.336 -3.914) 10.640 6.312 ( 0.002 -1.158 3.860) 4.030 6.431 ( 1.123 3.318 0.914) 3.621 6.639 ( -0.329 -3.588 1.242) 3.811 6.824 ( -1.582 0.139 1.479) 2.170 7.141 ( -4.593 -9.364 1.414) 10.525 7.375 ( -9.007 -5.746 -3.662) 11.295 8.485 ( -3.919 -3.263 1.310) 5.265 8.557 ( -3.685 -1.274 -0.620) 3.948 8.701 ( 1.176 -4.821 -0.449) 4.982 8.840 ( 0.303 0.049 -3.169) 3.184 9.316 ( -2.738 -5.410 4.175) 7.362 9.549 ( -4.396 -4.219 -1.506) 6.276 9.865 ( -0.035 0.671 3.822) 3.881 10.276 ( 3.195 5.323 -7.011) 9.365 10.450 ( -0.114 -0.255 1.011) 1.049 10.498 ( 1.792 0.112 0.550) 1.878 10.578 ( 0.904 0.617 -0.458) 1.187 10.617 ( 1.308 2.602 -0.563) 2.966 10.677 ( 1.329 0.758 0.838) 1.744 10.860 ( -1.133 4.955 -1.513) 5.303 10.894 ( 2.638 3.796 2.402) 5.210 11.115 ( 5.344 0.401 -4.176) 6.794 13.621 ( -0.336 -1.021 2.332) 2.568 13.680 ( -0.302 -1.014 -1.016) 1.467 13.744 ( -2.387 -0.656 -2.263) 3.354 13.818 ( -1.753 -3.225 0.887) 3.776 13.856 ( -1.322 -1.510 -1.982) 2.821 13.921 ( -1.120 0.194 -0.194) 1.153 14.304 ( 1.686 3.075 0.298) 3.520 14.367 ( 2.703 6.665 -0.958) 7.256 14.922 ( 5.672 4.567 2.944) 7.855 15.033 ( 0.826 0.486 -0.276) 0.997 15.153 ( -1.024 -3.568 6.237) 7.258 15.437 ( 0.520 0.658 -1.918) 2.093 17.225 ( 0.012 -0.023 -0.084) 0.088 17.232 ( 0.049 0.037 -0.304) 0.310 18.586 ( 0.962 1.444 -0.770) 1.898 18.628 ( 1.454 1.862 -2.589) 3.505 21.930 ( 0.688 -1.707 1.037) 2.113 22.008 ( -0.189 1.013 -0.523) 1.155 22.119 ( 2.397 2.650 1.601) 3.915 22.414 ( -1.514 -0.974 -5.906) 6.174 27.031 ( -0.001 -1.560 0.682) 1.703 27.088 ( 0.022 1.486 -0.688) 1.638 30.278 ( 3.583 1.858 2.541) 4.769 30.493 ( 0.232 10.200 -2.366) 10.473 30.759 ( 6.979 5.866 9.746) 13.345 31.368 ( 2.269 -1.625 -2.651) 3.849 31.691 ( -1.809 -1.692 2.242) 3.341 31.771 ( -0.188 -0.580 1.315) 1.449 31.892 ( 0.156 2.580 -2.916) 3.897 32.959 ( 4.645 3.954 -42.589) 43.023 33.834 ( 0.958 -0.142 -0.119) 0.975 33.894 ( 0.331 0.697 -1.832) 1.988 35.835 ( 1.294 0.097 3.325) 3.570 35.856 ( 1.265 1.113 5.170) 5.437 36.034 ( -0.446 5.090 -1.847) 5.434 36.217 ( 7.072 4.307 -3.197) 8.876 36.394 ( -9.693 -11.349 37.678) 40.526 37.792 ( -11.780 -13.857 -8.700) 20.162 ======================= Grid point 85 (18/30) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -9.813 -1.074 17.785) 20.341 1.125 ( -7.319 8.975 11.393) 16.246 1.563 ( 3.317 -6.100 7.126) 9.949 1.779 ( -2.192 -0.582 -1.263) 2.596 1.979 ( 5.000 3.454 15.054) 16.234 2.232 ( 0.390 3.405 0.958) 3.558 2.375 ( -3.593 0.772 0.092) 3.676 2.541 ( 7.697 -11.302 2.837) 13.965 2.735 ( -6.486 2.416 8.546) 10.997 2.930 ( -1.124 3.980 -8.569) 9.515 3.013 ( -1.941 2.614 -5.082) 6.035 3.122 ( 5.594 -0.629 -2.650) 6.222 3.219 ( 3.313 2.340 -2.657) 4.849 3.335 ( 2.399 0.975 -1.899) 3.211 3.456 ( 0.397 -4.980 2.904) 5.779 3.521 ( 2.010 5.568 0.599) 5.950 3.621 ( 0.742 1.150 -1.761) 2.230 3.653 ( -0.291 3.781 -3.640) 5.256 3.773 ( -1.694 -0.798 4.437) 4.816 4.021 ( 1.397 -4.276 -2.769) 5.282 4.060 ( 0.328 -0.904 -0.648) 1.160 4.271 ( 4.385 4.377 -3.983) 7.365 4.479 ( -2.211 0.082 -4.838) 5.320 4.516 ( -5.187 -2.324 -3.161) 6.504 6.307 ( 0.922 -1.507 4.586) 4.914 6.479 ( -1.039 4.823 -0.251) 4.940 6.584 ( 0.836 -5.956 3.634) 7.027 6.789 ( -2.220 1.077 0.374) 2.496 6.997 ( 0.390 -8.156 4.213) 9.188 7.240 ( -4.487 2.069 -2.779) 5.669 8.412 ( -1.586 -0.768 1.094) 2.074 8.500 ( -2.096 0.872 -0.890) 2.439 8.683 ( 2.737 -5.495 0.269) 6.145 8.847 ( 0.115 0.342 -2.996) 3.018 9.229 ( 0.295 -5.500 3.553) 6.554 9.465 ( -2.160 -0.141 -2.380) 3.217 9.871 ( -0.212 0.699 4.926) 4.980 10.365 ( 0.544 4.090 -6.422) 7.634 10.449 ( 0.148 -0.226 1.221) 1.250 10.521 ( 0.806 -0.224 -0.385) 0.921 10.590 ( 1.024 -1.501 -0.096) 1.819 10.655 ( 0.312 1.562 1.105) 1.939 10.698 ( -0.031 1.001 -2.531) 2.722 10.859 ( -2.506 3.182 -2.405) 4.711 10.954 ( 0.619 1.740 3.454) 3.917 11.204 ( 3.979 -1.840 -4.185) 6.061 13.613 ( 0.512 -0.810 2.890) 3.045 13.655 ( -0.776 -0.902 -1.787) 2.147 13.699 ( -2.145 0.911 -2.148) 3.169 13.755 ( 0.083 -3.505 1.514) 3.819 13.835 ( -0.280 -0.097 -0.821) 0.873 13.925 ( -0.697 1.802 -3.087) 3.642 14.356 ( -0.032 3.177 1.422) 3.481 14.463 ( -0.779 6.826 -0.885) 6.927 14.992 ( 2.082 -2.700 2.228) 4.072 15.043 ( 0.495 -0.323 1.929) 2.018 15.116 ( 1.001 -3.241 5.896) 6.802 15.445 ( 0.102 0.026 -2.545) 2.547 17.226 ( 0.054 -0.008 -0.060) 0.081 17.233 ( 0.027 -0.016 -0.229) 0.231 18.626 ( 0.698 1.635 -0.371) 1.816 18.666 ( 0.505 1.305 -1.506) 2.056 21.923 ( 1.301 -2.758 1.198) 3.277 22.017 ( 0.250 0.238 -0.866) 0.932 22.169 ( 0.586 1.477 1.349) 2.084 22.377 ( -1.554 0.322 -3.538) 3.878 27.019 ( 0.722 -1.897 0.967) 2.248 27.101 ( -0.659 1.792 -0.987) 2.150 30.348 ( 1.536 1.303 2.702) 3.370 30.580 ( -3.868 11.561 -2.682) 12.483 30.882 ( 3.450 -0.460 11.312) 11.835 31.382 ( 3.123 -4.762 -1.661) 5.932 31.660 ( -0.901 0.372 3.412) 3.549 31.762 ( -0.186 -0.275 1.572) 1.607 31.918 ( -0.945 3.133 -3.862) 5.061 33.014 ( 1.458 -1.461 -32.532) 32.598 33.838 ( 1.031 -1.898 -0.289) 2.179 33.904 ( -0.081 0.724 -2.104) 2.226 35.857 ( 1.157 -0.779 3.325) 3.605 35.892 ( 1.332 0.465 7.863) 7.988 36.065 ( -2.465 5.712 -1.655) 6.437 36.196 ( -3.369 -3.994 26.834) 27.338 36.372 ( 5.249 0.712 -3.975) 6.622 37.505 ( -5.371 -7.069 -10.273) 13.578 ======================= Grid point 92 (19/30) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -5.259 -9.108 15.829) 19.004 1.252 ( 4.579 7.931 12.164) 15.226 1.455 ( -1.306 -2.263 4.859) 5.517 1.864 ( -0.783 -1.356 4.504) 4.769 1.952 ( 2.865 4.962 10.514) 11.974 2.185 ( -1.987 -3.442 -2.006) 4.452 2.374 ( 0.301 0.521 1.721) 1.823 2.495 ( -1.788 -3.097 1.068) 3.732 2.830 ( 0.049 0.085 6.756) 6.756 2.918 ( 1.859 3.220 -2.735) 4.616 3.017 ( 3.419 5.921 -3.472) 7.668 3.122 ( 0.473 0.819 -1.955) 2.172 3.238 ( 0.156 0.270 -14.319) 14.323 3.263 ( 3.183 5.513 -3.893) 7.462 3.403 ( -4.645 -8.046 2.448) 9.608 3.483 ( 3.201 5.544 -1.205) 6.514 3.582 ( 3.389 5.870 -0.196) 6.781 3.716 ( -0.331 -0.573 -2.894) 2.969 3.813 ( -1.837 -3.181 2.496) 4.441 3.998 ( -1.154 -1.999 -1.202) 2.603 4.068 ( 0.285 0.494 3.268) 3.317 4.237 ( 3.196 5.535 -1.327) 6.528 4.512 ( 0.730 1.264 -2.384) 2.796 4.546 ( -3.101 -5.370 -1.908) 6.488 6.290 ( -0.162 -0.281 5.863) 5.872 6.504 ( 0.022 0.039 0.713) 0.715 6.549 ( -0.984 -1.705 3.521) 4.034 6.821 ( -0.167 -0.290 1.931) 1.960 6.947 ( -4.218 -7.305 2.510) 8.801 7.297 ( -1.349 -2.337 -8.348) 8.773 8.440 ( -0.829 -1.435 2.048) 2.634 8.517 ( -1.017 -1.761 0.520) 2.099 8.617 ( -1.575 -2.729 -0.057) 3.151 8.843 ( 0.160 0.278 -3.675) 3.689 9.192 ( -3.083 -5.341 4.475) 7.619 9.486 ( -1.037 -1.796 -2.930) 3.590 9.878 ( 0.242 0.420 5.061) 5.084 10.390 ( 2.824 4.892 -7.392) 9.303 10.440 ( -0.200 -0.346 1.702) 1.749 10.518 ( 0.694 1.202 0.189) 1.400 10.560 ( -0.793 -1.373 1.010) 1.880 10.669 ( 1.153 1.996 -0.073) 2.306 10.707 ( 0.720 1.247 -2.158) 2.594 10.913 ( 0.136 0.236 -3.866) 3.876 10.959 ( 1.040 1.801 2.749) 3.447 11.135 ( 0.969 1.678 -2.131) 2.880 13.603 ( -0.269 -0.465 3.172) 3.218 13.659 ( -0.460 -0.797 -1.044) 1.392 13.730 ( -0.901 -1.561 0.433) 1.854 13.736 ( -1.565 -2.710 -1.417) 3.435 13.830 ( -0.419 -0.726 -2.463) 2.602 13.945 ( 0.707 1.224 -2.868) 3.197 14.380 ( 2.062 3.572 1.924) 4.551 14.524 ( 4.258 7.375 -1.205) 8.601 14.945 ( -1.121 -1.941 2.932) 3.691 15.032 ( -0.468 -0.810 1.049) 1.405 15.081 ( -1.342 -2.325 6.688) 7.207 15.444 ( 0.046 0.080 -2.688) 2.690 17.225 ( 0.013 0.022 -0.050) 0.056 17.232 ( 0.002 0.004 -0.233) 0.233 18.629 ( 1.173 2.032 -0.387) 2.378 18.669 ( 1.043 1.806 -1.512) 2.576 21.892 ( -0.947 -1.640 1.296) 2.295 22.012 ( -0.156 -0.270 -1.454) 1.486 22.174 ( 1.225 2.122 1.789) 3.034 22.395 ( -0.332 -0.575 -3.572) 3.633 27.001 ( -0.647 -1.121 1.377) 1.890 27.117 ( 0.611 1.058 -1.382) 1.845 30.348 ( 2.222 3.848 4.344) 6.214 30.707 ( 5.389 9.334 -3.787) 11.424 30.837 ( 0.887 1.537 9.858) 10.017 31.303 ( -2.355 -4.079 -1.947) 5.097 31.672 ( -0.042 -0.074 4.118) 4.119 31.765 ( -0.116 -0.201 1.457) 1.475 31.949 ( 1.395 2.416 -4.381) 5.194 32.986 ( -0.331 -0.573 -32.271) 32.278 33.816 ( -0.654 -1.134 0.197) 1.324 33.908 ( 0.278 0.482 -2.219) 2.288 35.842 ( 0.331 0.573 4.761) 4.806 35.880 ( 0.507 0.879 6.642) 6.719 36.145 ( 2.590 4.486 -2.247) 5.646 36.208 ( -3.455 -5.984 26.921) 27.794 36.299 ( 1.842 3.191 -3.514) 5.092 37.520 ( -6.099 -10.563 -10.113) 15.845 ======================= Grid point 93 (20/30) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.326 -0.566 17.052) 17.064 1.420 ( -7.135 12.358 5.405) 15.259 1.438 ( 1.980 -3.430 10.293) 11.029 1.806 ( -2.946 5.103 5.533) 8.083 2.013 ( -0.083 0.144 11.569) 11.570 2.110 ( 7.505 -12.999 7.588) 16.819 2.355 ( 2.055 -3.559 2.052) 4.594 2.459 ( -2.111 3.657 10.459) 11.279 2.857 ( -4.767 8.257 5.153) 10.838 3.006 ( 0.595 -1.031 -4.036) 4.208 3.073 ( 0.581 -1.006 -0.911) 1.476 3.136 ( -4.750 8.228 -14.368) 17.225 3.195 ( 2.176 -3.768 -4.897) 6.551 3.269 ( 2.250 -3.897 -0.800) 4.571 3.396 ( 1.684 -2.917 -7.004) 7.772 3.533 ( 1.594 -2.760 -8.853) 9.410 3.614 ( 0.769 -1.331 -1.802) 2.368 3.758 ( -1.214 2.102 -0.145) 2.431 3.773 ( -1.196 2.072 -0.687) 2.489 3.964 ( -0.303 0.524 -2.716) 2.783 4.072 ( -0.266 0.461 5.424) 5.450 4.302 ( 0.278 -0.482 1.746) 1.833 4.483 ( -0.139 0.241 -1.939) 1.959 4.532 ( -1.216 2.106 -4.597) 5.200 6.300 ( -0.557 0.964 8.721) 8.792 6.441 ( 3.165 -5.482 5.317) 8.267 6.577 ( -1.573 2.725 -1.269) 3.393 6.815 ( -0.542 0.938 1.687) 2.004 6.870 ( 1.844 -3.194 2.813) 4.639 7.271 ( -0.420 0.727 -9.813) 9.849 8.419 ( -0.507 0.877 1.726) 2.002 8.505 ( 0.298 -0.516 2.047) 2.132 8.585 ( 1.520 -2.632 -0.376) 3.062 8.847 ( 0.079 -0.137 -3.718) 3.721 9.129 ( 1.682 -2.914 4.850) 5.903 9.468 ( -0.070 0.122 -3.724) 3.727 9.882 ( -0.172 0.299 5.754) 5.765 10.433 ( -0.555 0.961 0.613) 1.268 10.456 ( -0.956 1.657 -5.876) 6.180 10.532 ( -0.068 0.117 0.160) 0.210 10.540 ( 0.774 -1.341 0.458) 1.615 10.693 ( -0.688 1.191 0.716) 1.550 10.718 ( -0.292 0.505 -3.642) 3.688 10.904 ( -0.566 0.980 -4.004) 4.160 10.978 ( -0.253 0.439 3.080) 3.122 11.159 ( 0.870 -1.507 -2.058) 2.695 13.601 ( 0.141 -0.245 4.433) 4.442 13.649 ( -0.152 0.263 -1.165) 1.204 13.690 ( 1.267 -2.194 1.029) 2.734 13.725 ( -0.565 0.979 -1.782) 2.110 13.823 ( 0.364 -0.631 -3.865) 3.933 13.959 ( -0.602 1.042 -3.800) 3.986 14.424 ( -1.356 2.348 2.923) 3.987 14.621 ( -3.791 6.566 -1.442) 7.718 14.902 ( 2.711 -4.696 3.449) 6.427 15.017 ( 0.841 -1.457 1.132) 2.028 15.060 ( 0.827 -1.433 6.559) 6.765 15.444 ( 0.024 -0.041 -3.089) 3.090 17.226 ( 0.012 -0.020 -0.021) 0.032 17.232 ( 0.005 -0.009 -0.195) 0.195 18.652 ( -0.373 0.646 -0.150) 0.761 18.692 ( -0.491 0.851 -1.127) 1.495 21.873 ( 0.881 -1.525 1.398) 2.249 22.008 ( 0.302 -0.523 -1.805) 1.904 22.197 ( -0.493 0.853 1.796) 2.048 22.390 ( -0.326 0.565 -2.821) 2.895 26.988 ( 0.462 -0.800 1.665) 1.904 27.129 ( -0.421 0.729 -1.673) 1.873 30.398 ( -1.273 2.204 5.172) 5.764 30.827 ( -5.214 9.031 -3.537) 11.011 30.846 ( 0.639 -1.107 8.382) 8.479 31.242 ( 4.046 -7.007 -1.661) 8.260 31.675 ( -0.353 0.612 5.307) 5.354 31.762 ( -0.060 0.103 1.212) 1.218 31.978 ( -1.082 1.874 -5.187) 5.621 32.973 ( 0.884 -1.531 -28.206) 28.261 33.802 ( 0.659 -1.141 0.403) 1.378 33.913 ( -0.071 0.123 -2.464) 2.468 35.851 ( -0.072 0.125 6.039) 6.041 35.889 ( 0.268 -0.464 6.772) 6.793 36.139 ( 0.626 -1.085 23.591) 23.624 36.200 ( -3.430 5.940 -2.914) 7.452 36.338 ( 2.037 -3.528 -3.922) 5.655 37.398 ( 1.538 -2.663 -10.554) 10.993 ======================= Grid point 146 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.000 0.000 31.753) 31.753 1.145 ( 0.000 0.000 31.753) 31.753 1.740 ( 0.000 0.000 -28.786) 28.786 1.740 ( 0.000 0.000 -28.786) 28.786 2.013 ( 0.000 0.000 44.820) 44.820 2.475 ( 0.000 0.000 6.262) 6.262 2.475 ( 0.000 0.000 6.262) 6.262 2.544 ( 0.000 0.000 -6.248) 6.248 2.554 ( -0.000 0.000 14.794) 14.794 2.594 ( 0.000 0.000 -4.929) 4.929 2.594 ( 0.000 0.000 -4.929) 4.929 2.868 ( 0.000 0.000 -0.898) 0.898 3.085 ( 0.000 0.000 -30.856) 30.856 3.108 ( 0.000 0.000 -12.182) 12.182 3.489 ( 0.000 0.000 4.619) 4.619 3.489 ( 0.000 0.000 4.619) 4.619 3.583 ( 0.000 0.000 -4.678) 4.678 3.583 ( 0.000 0.000 -4.678) 4.678 3.884 ( 0.000 0.000 9.106) 9.106 3.884 ( 0.000 0.000 9.106) 9.106 4.027 ( 0.000 0.000 -4.903) 4.903 4.027 ( 0.000 0.000 -4.903) 4.903 4.789 ( 0.000 -0.000 9.029) 9.029 4.941 ( 0.000 0.000 -7.051) 7.051 6.429 ( 0.000 -0.000 6.293) 6.293 6.429 ( 0.000 0.000 6.293) 6.293 6.557 ( 0.000 0.000 -6.436) 6.436 6.557 ( 0.000 0.000 -6.436) 6.436 8.179 ( 0.000 0.000 5.378) 5.378 8.252 ( 0.000 -0.000 -1.921) 1.921 8.758 ( 0.000 0.000 1.586) 1.586 8.758 ( 0.000 0.000 1.586) 1.586 8.795 ( 0.000 0.000 -2.133) 2.133 8.795 ( 0.000 0.000 -2.133) 2.133 9.890 ( 0.000 0.000 2.734) 2.734 9.946 ( 0.000 0.000 -3.120) 3.120 10.000 ( 0.000 0.000 1.146) 1.146 10.035 ( 0.000 0.000 -2.161) 2.161 10.370 ( 0.000 0.000 1.340) 1.340 10.370 ( 0.000 0.000 1.340) 1.340 10.405 ( 0.000 0.000 -2.328) 2.328 10.405 ( 0.000 0.000 -2.328) 2.328 10.667 ( 0.000 0.000 2.302) 2.302 10.667 ( 0.000 0.000 2.302) 2.302 10.698 ( 0.000 -0.000 -0.942) 0.942 10.698 ( 0.000 0.000 -0.942) 0.942 13.698 ( 0.000 0.000 2.619) 2.619 13.698 ( 0.000 0.000 2.619) 2.619 13.758 ( 0.000 0.000 -3.438) 3.438 13.758 ( 0.000 0.000 -3.438) 3.438 14.042 ( -0.000 0.000 3.656) 3.656 14.115 ( 0.000 0.000 -3.722) 3.722 14.155 ( 0.000 0.000 2.436) 2.436 14.155 ( 0.000 0.000 2.436) 2.436 14.196 ( 0.000 0.000 -1.695) 1.695 14.196 ( 0.000 0.000 -1.695) 1.695 15.295 ( 0.000 -0.000 2.139) 2.139 15.336 ( 0.000 0.000 -2.013) 2.013 17.229 ( 0.000 0.000 0.023) 0.023 17.229 ( -0.000 0.000 -0.026) 0.026 18.644 ( -0.000 0.000 1.638) 1.638 18.676 ( 0.000 0.000 -1.522) 1.522 21.948 ( 0.000 0.000 0.807) 0.807 21.948 ( 0.000 0.000 0.807) 0.807 21.964 ( 0.000 0.000 -0.808) 0.808 21.964 ( 0.000 0.000 -0.808) 0.808 27.061 ( -0.000 0.000 -0.007) 0.007 27.061 ( -0.000 -0.000 0.001) 0.001 30.186 ( 0.000 0.000 1.660) 1.660 30.186 ( 0.000 0.000 1.660) 1.660 30.220 ( 0.000 0.000 -1.698) 1.698 30.220 ( 0.000 0.000 -1.698) 1.698 31.808 ( 0.000 0.000 1.068) 1.068 31.808 ( 0.000 0.000 1.068) 1.068 31.831 ( 0.000 0.000 -1.197) 1.197 31.831 ( 0.000 0.000 -1.197) 1.197 33.775 ( 0.000 -0.000 2.153) 2.153 33.819 ( 0.000 0.000 -2.256) 2.256 35.840 ( 0.000 0.000 2.396) 2.396 35.840 ( 0.000 0.000 2.396) 2.396 35.886 ( 0.000 0.000 -2.254) 2.254 35.886 ( 0.000 0.000 -2.254) 2.254 38.545 ( 0.000 0.000 0.845) 0.845 38.561 ( -0.000 0.000 -0.821) 0.821 ======================= Grid point 147 (22/30) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 2.392 1.381 22.588) 22.756 1.290 ( 10.619 6.131 25.279) 28.096 1.596 ( -9.918 -5.726 -24.010) 26.602 1.767 ( 2.030 1.172 -22.059) 22.183 2.154 ( 6.946 4.010 31.706) 32.705 2.297 ( -9.641 -5.566 15.595) 19.161 2.384 ( -5.121 -2.956 1.681) 6.147 2.499 ( -4.263 -2.461 -0.359) 4.936 2.511 ( -0.572 -0.330 -3.212) 3.279 2.575 ( 1.001 0.578 -10.567) 10.630 2.754 ( 5.780 3.337 4.328) 7.955 2.998 ( 5.946 3.433 -0.334) 6.873 3.030 ( -1.022 -0.590 -3.307) 3.512 3.121 ( 4.590 2.650 -29.798) 30.266 3.454 ( -2.336 -1.349 3.515) 4.431 3.458 ( -2.907 -1.678 2.252) 4.042 3.576 ( -0.574 -0.331 -3.205) 3.273 3.587 ( 0.083 0.048 -5.447) 5.447 3.939 ( 3.530 2.038 8.477) 9.407 3.986 ( 5.173 2.987 7.209) 9.362 4.072 ( 3.592 2.074 -1.006) 4.268 4.133 ( 5.050 2.915 -3.769) 6.943 4.712 ( -5.487 -3.168 9.040) 11.039 4.871 ( -5.365 -3.097 -7.422) 9.667 6.427 ( -0.792 -0.457 5.519) 5.595 6.448 ( 0.517 0.299 5.396) 5.429 6.578 ( 2.383 1.376 -4.499) 5.274 6.626 ( 5.351 3.089 -7.282) 9.551 7.838 ( -21.327 -12.313 10.011) 26.583 7.970 ( -19.251 -11.115 -4.142) 22.612 8.709 ( -4.207 -2.429 0.998) 4.960 8.716 ( -4.138 -2.389 0.991) 4.880 8.772 ( -1.237 -0.714 -1.689) 2.212 8.789 ( -0.249 -0.144 -2.494) 2.510 9.724 ( -11.514 -6.647 6.782) 14.925 9.808 ( -7.905 -4.564 -2.286) 9.410 9.926 ( -0.914 -0.528 2.955) 3.138 9.994 ( 1.208 0.698 -3.933) 4.173 10.428 ( 3.532 2.039 -0.032) 4.079 10.434 ( 1.797 1.037 -0.222) 2.087 10.457 ( 3.781 2.183 0.153) 4.369 10.470 ( 3.456 1.996 -1.051) 4.127 10.690 ( 2.183 1.261 1.768) 3.079 10.706 ( 1.334 0.770 1.138) 1.915 10.743 ( 4.519 2.609 2.913) 5.976 10.842 ( 6.310 3.643 -6.479) 9.750 13.700 ( -0.067 -0.039 3.064) 3.065 13.710 ( 0.186 0.107 2.142) 2.153 13.761 ( -0.549 -0.317 -2.782) 2.854 13.771 ( 0.486 0.280 -3.724) 3.766 13.981 ( -2.762 -1.594 3.145) 4.479 14.044 ( -3.384 -1.954 -3.297) 5.113 14.187 ( 1.879 1.085 1.029) 2.401 14.204 ( 1.464 0.845 -0.835) 1.885 14.466 ( 17.604 10.164 3.315) 20.596 14.558 ( 21.251 12.269 -6.912) 25.493 15.300 ( 0.301 0.174 2.774) 2.796 15.350 ( 0.988 0.571 -2.330) 2.594 17.227 ( -0.115 -0.066 -0.021) 0.134 17.227 ( -0.100 -0.058 -0.021) 0.117 18.578 ( -3.315 -1.914 1.393) 4.074 18.613 ( -3.847 -2.221 -1.947) 4.850 21.953 ( 0.450 0.260 0.833) 0.982 21.969 ( 0.429 0.248 -0.568) 0.754 22.016 ( 4.541 2.622 2.798) 5.943 22.105 ( 8.097 4.675 -6.996) 11.677 27.060 ( -0.023 -0.014 0.008) 0.028 27.061 ( -0.017 -0.010 -0.012) 0.023 30.223 ( 2.228 1.286 0.678) 2.660 30.235 ( 2.220 1.282 -0.197) 2.571 30.421 ( 15.950 9.208 6.998) 19.702 30.639 ( 26.852 15.503 -16.907) 35.316 31.805 ( -1.005 -0.580 0.708) 1.360 31.814 ( -0.041 -0.024 -1.030) 1.031 31.818 ( -0.155 -0.089 0.983) 0.999 31.872 ( 4.471 2.581 -5.085) 7.247 33.792 ( 1.260 0.728 1.725) 2.257 33.830 ( 0.794 0.459 -2.077) 2.271 35.853 ( 0.984 0.568 2.443) 2.694 35.862 ( 1.746 1.008 3.368) 3.925 35.902 ( 1.199 0.692 -2.166) 2.570 35.928 ( 3.397 1.961 -3.074) 4.983 38.128 ( -28.359 -16.373 17.039) 36.915 38.335 ( -16.870 -9.740 -6.616) 20.573 ======================= Grid point 148 (23/30) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 7.793 4.499 0.575) 9.017 1.352 ( -7.793 -4.499 -5.535) 10.565 1.586 ( 11.089 6.402 11.989) 17.541 1.788 ( -1.905 -1.100 -5.676) 6.088 2.032 ( -3.877 -2.238 16.211) 16.817 2.296 ( -2.244 -1.296 -7.391) 7.832 2.324 ( 2.392 1.381 11.577) 11.902 2.441 ( 1.333 0.770 -5.153) 5.378 2.536 ( 3.443 1.988 -3.922) 5.585 2.593 ( 0.027 0.015 -8.388) 8.388 2.850 ( 4.115 2.376 6.348) 7.929 3.071 ( 2.072 1.196 -9.283) 9.586 3.161 ( 8.917 5.148 8.572) 13.398 3.318 ( 8.187 4.727 -3.777) 10.180 3.405 ( -0.263 -0.152 -2.266) 2.287 3.410 ( 0.323 0.186 -7.435) 7.444 3.536 ( -2.337 -1.349 2.431) 3.632 3.587 ( -0.216 -0.125 -4.205) 4.212 3.999 ( -0.271 -0.156 6.076) 6.084 4.033 ( -1.184 -0.684 1.500) 2.030 4.130 ( -0.788 -0.455 4.779) 4.865 4.174 ( -1.169 -0.675 0.240) 1.371 4.578 ( -4.743 -2.739 5.579) 7.819 4.701 ( -8.196 -4.732 -7.154) 11.864 6.402 ( -0.777 -0.449 4.080) 4.178 6.440 ( -0.626 -0.361 1.062) 1.285 6.662 ( 3.300 1.905 1.485) 4.090 6.749 ( 3.202 1.849 -5.952) 7.007 7.393 ( -13.066 -7.544 6.876) 16.580 7.505 ( -16.090 -9.290 -4.376) 19.088 8.579 ( -5.939 -3.429 0.388) 6.869 8.583 ( -5.349 -3.088 -0.086) 6.177 8.753 ( -0.359 -0.207 0.144) 0.439 8.784 ( -0.121 -0.070 -2.735) 2.739 9.516 ( -6.511 -3.759 6.065) 9.660 9.609 ( -7.602 -4.389 -3.412) 9.418 9.937 ( 1.241 0.717 5.190) 5.385 10.053 ( 3.355 1.937 -6.729) 7.765 10.472 ( 1.155 0.667 1.396) 1.931 10.505 ( 2.147 1.240 -1.750) 3.035 10.523 ( 1.785 1.031 0.474) 2.115 10.533 ( 1.984 1.146 -0.871) 2.451 10.739 ( 0.939 0.542 2.261) 2.507 10.761 ( 2.448 1.413 -0.183) 2.832 10.870 ( 5.588 3.226 3.657) 7.417 10.968 ( 5.015 2.896 -6.185) 8.473 13.692 ( -0.775 -0.447 3.599) 3.709 13.697 ( -1.363 -0.787 0.715) 1.729 13.724 ( -1.860 -1.074 -1.724) 2.754 13.778 ( 0.208 0.120 -4.579) 4.585 13.913 ( -2.816 -1.626 2.568) 4.143 13.954 ( -3.695 -2.133 -1.482) 4.517 14.254 ( 2.645 1.527 -0.193) 3.060 14.256 ( 3.632 2.097 -0.312) 4.205 14.856 ( 12.182 7.034 4.327) 14.718 14.936 ( 9.112 5.261 -3.851) 11.205 15.302 ( -0.323 -0.186 4.476) 4.492 15.375 ( 0.814 0.470 -3.095) 3.235 17.225 ( -0.074 -0.042 -0.047) 0.097 17.226 ( 0.007 0.004 -0.166) 0.166 18.550 ( 1.108 0.639 -1.036) 1.646 18.555 ( -0.263 -0.152 -1.117) 1.158 21.970 ( 0.851 0.491 0.698) 1.205 21.980 ( 0.427 0.246 -0.211) 0.536 22.122 ( 3.575 2.064 4.465) 6.081 22.247 ( 3.121 1.802 -8.395) 9.136 27.060 ( -0.010 -0.006 0.009) 0.015 27.060 ( -0.016 -0.009 -0.013) 0.022 30.294 ( 3.311 1.911 0.476) 3.852 30.305 ( 3.269 1.888 -0.450) 3.802 30.839 ( 15.779 9.110 15.486) 23.912 31.162 ( 13.461 7.772 -15.649) 22.056 31.767 ( -1.513 -0.874 2.278) 2.871 31.811 ( -0.126 -0.073 -2.404) 2.409 31.829 ( 0.864 0.499 4.884) 4.985 32.062 ( 10.166 5.869 -22.919) 25.750 33.826 ( 1.319 0.762 0.782) 1.712 33.850 ( 0.682 0.394 -1.622) 1.803 35.883 ( 1.343 0.775 2.439) 2.890 35.916 ( 2.141 1.236 1.798) 3.056 35.948 ( 2.974 1.717 2.199) 4.077 36.047 ( 6.079 3.510 -5.085) 8.668 37.429 ( -25.893 -14.949 29.691) 42.136 37.847 ( -20.965 -12.104 -15.316) 28.646 ======================= Grid point 149 (24/30) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -3.533 -2.040 5.244) 6.644 1.272 ( -7.974 -4.604 2.262) 9.481 1.776 ( 0.726 0.419 5.510) 5.574 1.791 ( 5.406 3.121 3.208) 7.018 2.117 ( 7.218 4.167 10.284) 13.237 2.259 ( -1.047 -0.605 -2.712) 2.970 2.337 ( 0.098 0.056 7.865) 7.866 2.513 ( 0.618 0.357 -11.553) 11.575 2.665 ( 9.341 5.393 -2.789) 11.140 2.704 ( 9.660 5.577 -7.653) 13.527 2.988 ( 6.916 3.993 8.161) 11.419 3.127 ( 2.084 1.203 -1.555) 2.865 3.307 ( 1.781 1.028 7.035) 7.330 3.416 ( -1.246 -0.719 2.616) 2.985 3.418 ( 2.101 1.213 -4.828) 5.404 3.495 ( 1.591 0.919 -6.614) 6.864 3.532 ( 1.920 1.108 0.798) 2.356 3.552 ( -2.990 -1.726 0.549) 3.496 3.896 ( -5.012 -2.894 4.737) 7.479 3.977 ( -0.114 -0.066 -3.652) 3.654 4.077 ( -2.166 -1.251 2.093) 3.262 4.144 ( -1.069 -0.617 -1.656) 2.066 4.458 ( -5.817 -3.359 -1.482) 6.879 4.489 ( -8.492 -4.903 -5.164) 11.082 6.395 ( -0.020 -0.011 3.166) 3.166 6.431 ( -0.149 -0.086 -0.320) 0.364 6.698 ( -0.251 -0.145 2.716) 2.731 6.756 ( -1.708 -0.986 -2.709) 3.351 7.212 ( -2.905 -1.677 2.962) 4.475 7.245 ( -5.428 -3.134 -0.172) 6.270 8.460 ( -3.480 -2.009 0.627) 4.068 8.476 ( -3.115 -1.799 -0.970) 3.726 8.753 ( 0.246 0.142 0.600) 0.664 8.785 ( 0.191 0.110 -2.573) 2.582 9.385 ( -4.054 -2.340 4.046) 6.187 9.454 ( -4.791 -2.766 -2.880) 6.237 9.975 ( 1.544 0.891 7.620) 7.825 10.140 ( 3.288 1.899 -9.050) 9.814 10.484 ( -0.084 -0.048 1.988) 1.991 10.521 ( -0.199 -0.115 -1.692) 1.707 10.562 ( 1.397 0.807 0.525) 1.696 10.587 ( 2.053 1.185 -2.250) 3.268 10.744 ( -0.366 -0.211 2.404) 2.441 10.782 ( -0.290 -0.167 -1.495) 1.532 10.990 ( 3.688 2.129 4.441) 6.152 11.088 ( 4.112 2.374 -5.803) 7.498 13.649 ( -2.128 -1.229 -0.834) 2.595 13.650 ( -1.949 -1.125 -0.568) 2.321 13.706 ( -0.007 -0.004 3.573) 3.573 13.789 ( 0.755 0.436 -4.232) 4.321 13.850 ( -2.144 -1.238 1.672) 2.987 13.876 ( -2.593 -1.497 -0.944) 3.140 14.324 ( 2.624 1.515 0.937) 3.172 14.345 ( 3.177 1.834 -1.220) 3.866 15.044 ( 3.930 2.269 1.952) 4.940 15.057 ( 2.044 1.180 0.590) 2.433 15.282 ( -1.085 -0.626 6.000) 6.129 15.382 ( -0.205 -0.118 -4.219) 4.226 17.225 ( 0.068 0.039 0.006) 0.079 17.227 ( 0.089 0.051 -0.234) 0.256 18.588 ( 2.136 1.233 -0.058) 2.467 18.602 ( 2.301 1.328 -1.582) 3.092 21.987 ( 0.155 0.089 0.669) 0.693 21.992 ( 0.882 0.509 0.047) 1.020 22.183 ( 1.488 0.859 3.537) 3.932 22.277 ( -0.012 -0.007 -5.910) 5.910 27.060 ( 0.001 0.001 -0.007) 0.007 27.060 ( 0.001 0.001 -0.007) 0.007 30.369 ( 2.503 1.445 0.398) 2.917 30.380 ( 2.531 1.461 -0.603) 2.984 31.127 ( 7.550 4.359 15.858) 18.096 31.350 ( 3.809 2.199 -6.738) 8.046 31.739 ( -0.804 -0.464 4.252) 4.352 31.809 ( -0.040 -0.023 -3.518) 3.518 31.855 ( 1.083 0.626 10.374) 10.449 32.279 ( 6.300 3.637 -33.170) 33.958 33.851 ( 0.628 0.363 -0.077) 0.729 33.860 ( 0.174 0.101 -1.111) 1.129 35.912 ( 0.934 0.539 2.405) 2.636 35.954 ( 1.019 0.589 -1.457) 1.873 36.045 ( 4.358 2.516 8.856) 10.186 36.207 ( 6.407 3.699 -7.318) 10.406 36.924 ( -15.072 -8.702 29.459) 34.215 37.393 ( -14.885 -8.594 -19.368) 25.895 ======================= Grid point 150 (25/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.000 0.000 8.390) 8.390 1.173 ( 0.000 0.000 5.380) 5.380 1.775 ( 0.000 0.000 9.023) 9.023 1.855 ( 0.000 0.000 0.507) 0.507 2.216 ( -0.000 -0.000 2.147) 2.147 2.244 ( 0.000 0.000 -0.186) 0.186 2.356 ( 0.000 0.000 9.691) 9.691 2.514 ( 0.000 0.000 -10.094) 10.094 2.853 ( 0.000 0.000 2.649) 2.649 2.866 ( 0.000 0.000 5.097) 5.097 3.161 ( 0.000 0.000 0.271) 0.271 3.203 ( 0.000 0.000 -2.675) 2.675 3.226 ( 0.000 0.000 15.927) 15.927 3.328 ( 0.000 0.000 -0.694) 0.694 3.401 ( 0.000 0.000 -2.352) 2.352 3.480 ( -0.000 -0.000 -3.862) 3.862 3.511 ( 0.000 0.000 -7.718) 7.718 3.549 ( 0.000 0.000 -4.816) 4.816 3.895 ( 0.000 0.000 5.257) 5.257 3.994 ( 0.000 0.000 -0.338) 0.338 4.084 ( 0.000 0.000 -7.186) 7.186 4.120 ( 0.000 0.000 -1.353) 1.353 4.344 ( 0.000 0.000 -3.023) 3.023 4.359 ( 0.000 0.000 -4.889) 4.889 6.394 ( 0.000 0.000 2.754) 2.754 6.429 ( 0.000 0.000 -0.631) 0.631 6.687 ( 0.000 0.000 2.542) 2.542 6.727 ( 0.000 0.000 -1.636) 1.636 7.186 ( 0.000 0.000 2.717) 2.717 7.190 ( 0.000 0.000 2.233) 2.233 8.417 ( 0.000 0.000 0.706) 0.706 8.437 ( 0.000 0.000 -1.335) 1.335 8.757 ( 0.000 0.000 0.696) 0.696 8.788 ( 0.000 0.000 -2.388) 2.388 9.333 ( 0.000 0.000 3.261) 3.261 9.392 ( 0.000 0.000 -2.781) 2.781 9.997 ( 0.000 0.000 8.894) 8.894 10.186 ( 0.000 0.000 -10.004) 10.004 10.480 ( 0.000 0.000 1.878) 1.878 10.516 ( 0.000 0.000 -1.806) 1.806 10.582 ( 0.000 0.000 0.754) 0.754 10.615 ( 0.000 0.000 -2.835) 2.835 10.736 ( 0.000 0.000 2.348) 2.348 10.774 ( 0.000 0.000 -1.672) 1.672 11.036 ( 0.000 0.000 4.985) 4.985 11.141 ( 0.000 0.000 -5.981) 5.981 13.619 ( 0.000 0.000 -0.983) 0.983 13.624 ( 0.000 0.000 -1.409) 1.409 13.708 ( 0.000 0.000 5.112) 5.112 13.808 ( -0.000 -0.000 -4.250) 4.250 13.821 ( 0.000 0.000 0.883) 0.883 13.834 ( 0.000 0.000 -0.985) 0.985 14.360 ( 0.000 0.000 1.401) 1.401 14.388 ( 0.000 0.000 -1.457) 1.457 15.076 ( 0.000 0.000 1.951) 1.951 15.086 ( 0.000 0.000 1.035) 1.035 15.266 ( 0.000 0.000 6.353) 6.353 15.376 ( 0.000 0.000 -4.869) 4.869 17.226 ( 0.000 0.000 0.025) 0.025 17.228 ( 0.000 0.000 -0.214) 0.214 18.620 ( 0.000 0.000 0.154) 0.154 18.634 ( 0.000 0.000 -1.287) 1.287 21.989 ( 0.000 0.000 1.191) 1.191 22.005 ( 0.000 0.000 -0.501) 0.501 22.200 ( 0.000 0.000 2.729) 2.729 22.272 ( 0.000 0.000 -4.504) 4.504 27.060 ( 0.000 0.000 -0.002) 0.002 27.060 ( 0.000 0.000 -0.019) 0.019 30.402 ( 0.000 0.000 0.403) 0.403 30.413 ( 0.000 0.000 -0.694) 0.694 31.216 ( 0.000 0.000 14.458) 14.458 31.393 ( 0.000 0.000 -4.700) 4.700 31.729 ( 0.000 0.000 4.907) 4.907 31.809 ( 0.000 0.000 -4.028) 4.028 31.871 ( 0.000 0.000 13.347) 13.347 32.354 ( 0.000 0.000 -34.320) 34.320 33.858 ( 0.000 0.000 -0.418) 0.418 33.861 ( 0.000 0.000 -0.883) 0.883 35.924 ( 0.000 0.000 2.386) 2.386 35.966 ( 0.000 0.000 -1.764) 1.764 36.113 ( 0.000 0.000 10.918) 10.918 36.302 ( 0.000 0.000 -8.250) 8.250 36.727 ( 0.000 0.000 27.749) 27.749 37.194 ( 0.000 0.000 -20.241) 20.241 ======================= Grid point 156 (26/30) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 4.918 8.518 9.364) 13.580 1.463 ( -3.456 -5.986 -12.041) 13.884 1.490 ( 6.211 10.757 12.361) 17.524 1.741 ( -0.885 -1.533 -11.878) 12.009 2.086 ( -4.948 -8.571 16.080) 18.881 2.250 ( -1.731 -2.998 5.791) 6.746 2.365 ( 2.344 4.060 15.164) 15.872 2.424 ( -1.530 -2.650 -7.217) 7.839 2.515 ( 1.298 2.248 -11.406) 11.698 2.624 ( 1.965 3.403 -7.429) 8.404 2.865 ( 3.275 5.672 5.985) 8.873 3.055 ( 1.001 1.734 -5.150) 5.525 3.080 ( 3.571 6.185 4.571) 8.479 3.244 ( 4.173 7.228 -13.873) 16.190 3.362 ( -2.020 -3.498 2.482) 4.741 3.441 ( -2.162 -3.745 -4.849) 6.497 3.544 ( 0.504 0.873 1.416) 1.739 3.600 ( 0.046 0.079 -4.990) 4.991 3.999 ( 1.334 2.311 6.152) 6.706 4.057 ( 0.825 1.430 0.840) 1.852 4.131 ( 1.164 2.017 4.463) 5.034 4.172 ( -0.162 -0.280 0.726) 0.794 4.604 ( -3.313 -5.739 8.128) 10.487 4.760 ( -3.979 -6.891 -7.595) 11.001 6.409 ( -0.527 -0.913 4.205) 4.335 6.443 ( -0.467 -0.809 1.918) 2.133 6.635 ( 2.128 3.687 0.923) 4.356 6.731 ( 3.105 5.378 -6.964) 9.331 7.480 ( -10.020 -17.356 8.555) 21.790 7.618 ( -10.766 -18.647 -5.507) 22.225 8.630 ( -3.054 -5.289 0.990) 6.187 8.638 ( -2.526 -4.375 -0.129) 5.053 8.734 ( -1.156 -2.003 0.345) 2.338 8.774 ( -0.485 -0.840 -3.334) 3.473 9.557 ( -4.371 -7.571 6.740) 11.039 9.659 ( -4.691 -8.126 -3.693) 10.083 9.934 ( 0.694 1.202 4.667) 4.869 10.036 ( 1.876 3.250 -5.973) 7.054 10.458 ( 0.589 1.020 0.411) 1.248 10.469 ( 1.012 1.753 -0.361) 2.056 10.525 ( 1.838 3.183 -0.021) 3.676 10.532 ( 1.595 2.763 -0.788) 3.286 10.717 ( 0.807 1.397 3.452) 3.810 10.765 ( 2.148 3.720 -1.388) 4.514 10.832 ( 3.153 5.462 3.546) 7.235 10.927 ( 2.311 4.002 -5.956) 7.539 13.696 ( -0.156 -0.271 3.550) 3.564 13.703 ( -0.697 -1.208 1.485) 2.037 13.738 ( -0.973 -1.686 -2.367) 3.064 13.776 ( 0.069 0.120 -4.379) 4.382 13.935 ( -1.613 -2.794 2.671) 4.189 13.980 ( -2.106 -3.647 -1.923) 4.629 14.236 ( 1.969 3.410 0.150) 3.940 14.244 ( 1.879 3.255 -0.647) 3.814 14.764 ( 8.289 14.358 4.730) 17.240 14.862 ( 7.016 12.152 -5.429) 15.045 15.300 ( -0.219 -0.379 4.118) 4.141 15.369 ( 0.562 0.973 -2.957) 3.164 17.225 ( -0.062 -0.108 -0.048) 0.134 17.226 ( -0.027 -0.047 -0.124) 0.135 18.547 ( 0.027 0.047 -0.458) 0.462 18.561 ( -0.841 -1.457 -1.484) 2.243 21.955 ( 0.067 0.117 1.335) 1.342 21.981 ( 0.296 0.513 -1.309) 1.437 22.098 ( 2.511 4.350 4.696) 6.876 22.224 ( 2.769 4.796 -8.688) 10.303 27.056 ( -0.181 -0.314 0.453) 0.580 27.065 ( 0.151 0.261 -0.452) 0.543 30.256 ( 1.908 3.304 3.202) 4.981 30.321 ( 2.774 4.804 -3.268) 6.438 30.721 ( 9.480 16.420 13.936) 23.530 31.046 ( 9.682 16.770 -18.410) 26.719 31.779 ( -0.843 -1.461 1.531) 2.278 31.817 ( 0.154 0.267 -0.806) 0.863 31.824 ( 0.412 0.713 2.496) 2.628 31.997 ( 5.407 9.365 -17.557) 20.620 33.816 ( 0.745 1.290 1.089) 1.845 33.845 ( 0.448 0.775 -1.796) 2.007 35.872 ( 0.777 1.347 3.205) 3.562 35.907 ( 1.708 2.958 4.330) 5.515 35.936 ( 1.361 2.357 -2.290) 3.557 36.000 ( 2.759 4.779 -4.147) 6.903 37.606 ( -16.249 -28.144 28.047) 42.927 37.985 ( -12.193 -21.118 -13.355) 27.803 ======================= Grid point 157 (27/30) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -4.367 1.965 4.753) 6.746 1.400 ( -4.485 1.442 -0.524) 4.740 1.643 ( 3.836 -1.084 4.542) 6.043 1.777 ( 4.831 1.536 -2.979) 5.880 2.026 ( 5.106 2.619 12.639) 13.881 2.238 ( 2.449 -0.530 -2.834) 3.783 2.353 ( -2.042 3.310 7.869) 8.777 2.486 ( 5.745 0.288 3.106) 6.537 2.643 ( 3.218 9.209 -13.754) 16.862 2.684 ( -0.009 5.407 -11.002) 12.259 2.941 ( 0.602 5.004 7.178) 8.771 3.093 ( 2.844 0.645 -3.390) 4.472 3.220 ( 4.131 -2.322 5.134) 6.987 3.303 ( 2.918 -6.626 0.700) 7.274 3.389 ( 5.716 2.561 0.493) 6.283 3.446 ( 2.378 2.501 -3.478) 4.899 3.527 ( -1.493 2.368 0.280) 2.813 3.636 ( -0.015 1.635 -5.116) 5.371 3.963 ( -5.556 -3.370 4.676) 8.006 4.024 ( -4.547 -1.993 -1.080) 5.081 4.102 ( -1.178 0.053 2.781) 3.021 4.155 ( 0.120 -1.866 0.778) 2.025 4.511 ( -3.345 -2.114 2.495) 4.677 4.597 ( -6.421 -4.657 -5.319) 9.550 6.396 ( -0.164 -0.086 3.914) 3.919 6.440 ( 0.339 1.057 -0.506) 1.220 6.693 ( 0.646 0.678 4.738) 4.829 6.797 ( -0.917 2.133 -4.568) 5.124 7.197 ( -4.360 -10.096 4.404) 11.847 7.290 ( -6.699 -10.024 -4.841) 12.991 8.515 ( -4.452 -2.065 1.615) 5.167 8.541 ( -4.138 -1.354 -1.039) 4.477 8.708 ( 1.377 -3.279 1.675) 3.931 8.766 ( 0.860 -1.205 -3.970) 4.237 9.412 ( -3.802 -5.668 5.253) 8.613 9.500 ( -4.443 -5.243 -3.644) 7.779 9.970 ( 1.066 2.147 6.883) 7.288 10.120 ( 2.606 4.149 -8.490) 9.802 10.474 ( 0.663 0.008 1.475) 1.617 10.499 ( 1.066 -0.011 -0.599) 1.222 10.569 ( 0.540 2.087 -0.515) 2.216 10.586 ( 1.137 2.316 -1.262) 2.873 10.733 ( 0.085 -0.246 4.000) 4.009 10.812 ( -0.664 1.713 -3.398) 3.863 10.951 ( 3.589 4.044 3.421) 6.398 11.028 ( 4.500 2.787 -4.415) 6.893 13.661 ( -1.433 -1.793 0.843) 2.445 13.685 ( -1.655 -0.507 0.152) 1.737 13.703 ( -0.245 -0.901 1.126) 1.463 13.780 ( 0.277 -0.037 -4.478) 4.487 13.863 ( -2.272 -3.302 2.535) 4.742 13.907 ( -2.313 -2.119 -1.622) 3.531 14.317 ( 2.176 4.647 1.017) 5.231 14.344 ( 2.721 5.899 -1.308) 6.626 14.984 ( 4.717 3.854 2.982) 6.782 15.025 ( 3.133 2.646 -0.995) 4.220 15.278 ( -0.657 -2.111 6.225) 6.606 15.379 ( 0.033 -0.293 -4.159) 4.169 17.224 ( 0.031 0.007 -0.009) 0.033 17.226 ( 0.063 0.052 -0.232) 0.246 18.573 ( 1.451 1.977 -0.333) 2.475 18.583 ( 1.849 2.412 -1.593) 3.431 21.956 ( 0.577 -1.128 1.573) 2.020 21.989 ( 0.420 -0.244 -1.384) 1.467 22.175 ( 1.598 2.781 4.383) 5.431 22.285 ( 0.479 1.586 -6.716) 6.917 27.049 ( -0.003 -0.617 1.106) 1.266 27.071 ( 0.006 0.547 -1.108) 1.236 30.344 ( 2.525 4.485 4.154) 6.614 30.427 ( 1.254 7.684 -4.174) 8.834 31.015 ( 8.261 5.880 15.422) 18.457 31.265 ( 5.214 1.270 -9.017) 10.493 31.757 ( -0.668 0.231 3.851) 3.915 31.824 ( -0.304 1.285 -2.709) 3.013 31.848 ( 0.958 1.185 8.007) 8.151 32.214 ( 6.408 7.372 -30.570) 32.092 33.837 ( 0.593 -0.001 0.561) 0.816 33.858 ( 0.330 0.336 -1.627) 1.694 35.906 ( 0.905 1.654 3.990) 4.413 35.972 ( 0.861 3.642 0.186) 3.747 35.998 ( 2.811 2.762 3.973) 5.596 36.126 ( 5.725 3.741 -6.123) 9.180 37.070 ( -14.544 -17.016 30.219) 37.606 37.534 ( -13.648 -15.992 -18.447) 27.970 ======================= Grid point 158 (28/30) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -6.318 2.177 8.139) 10.531 1.284 ( -6.485 6.909 3.443) 10.082 1.723 ( 6.177 -3.406 7.565) 10.343 1.806 ( -1.167 -1.144 1.897) 2.504 2.206 ( 4.879 3.458 5.635) 8.217 2.249 ( -0.289 2.176 0.855) 2.356 2.409 ( 0.020 4.237 5.327) 6.806 2.577 ( -2.055 3.583 -6.768) 7.929 2.728 ( 7.284 4.868 3.425) 9.407 2.861 ( 5.571 5.380 -5.716) 9.626 3.047 ( 4.226 -0.130 5.403) 6.860 3.123 ( 2.476 -6.434 5.008) 8.521 3.198 ( 2.004 -1.763 2.321) 3.537 3.315 ( 1.922 -5.444 0.721) 5.818 3.423 ( 1.616 -6.184 -6.959) 9.449 3.471 ( -0.662 -3.492 -5.623) 6.652 3.547 ( -2.447 4.257 -3.026) 5.768 3.583 ( -4.077 -0.578 -3.203) 5.217 3.848 ( 0.072 -1.147 3.147) 3.351 3.950 ( 0.272 -4.471 -4.139) 6.099 4.107 ( -1.914 4.907 5.403) 7.546 4.196 ( 2.015 6.394 -3.544) 7.583 4.402 ( -5.666 0.440 -2.418) 6.176 4.446 ( -6.894 -0.776 -3.089) 7.594 6.401 ( -0.187 1.138 4.372) 4.522 6.462 ( -0.878 2.920 -1.772) 3.527 6.677 ( -0.490 -1.520 5.513) 5.740 6.768 ( -2.910 1.722 -2.962) 4.496 7.087 ( 2.269 -8.349 4.731) 9.861 7.171 ( 0.933 -5.108 -4.050) 6.585 8.441 ( -2.430 0.428 1.811) 3.060 8.476 ( -2.619 1.169 -1.632) 3.300 8.707 ( 2.246 -3.642 2.482) 4.946 8.774 ( 1.078 -1.100 -4.130) 4.408 9.313 ( -0.822 -3.978 4.824) 6.306 9.401 ( -1.759 -2.013 -4.161) 4.945 10.007 ( 0.249 1.829 8.976) 9.163 10.198 ( 0.836 3.184 -10.235) 10.752 10.480 ( -0.018 0.130 1.906) 1.911 10.510 ( 0.076 0.239 -0.949) 0.981 10.591 ( 0.352 0.395 0.418) 0.674 10.621 ( 0.447 1.361 -2.609) 2.976 10.724 ( -0.236 -0.510 3.520) 3.564 10.798 ( -1.400 0.825 -3.724) 4.063 11.029 ( 1.467 1.342 4.214) 4.659 11.115 ( 2.542 0.188 -4.679) 5.328 13.626 ( -0.992 -0.190 -0.067) 1.012 13.648 ( -1.652 0.661 -1.991) 2.670 13.702 ( 0.372 -0.270 4.506) 4.529 13.785 ( 0.987 -1.190 -2.429) 2.879 13.802 ( -0.396 -2.913 1.318) 3.221 13.858 ( -1.401 -0.253 -3.413) 3.698 14.393 ( -0.175 4.874 2.201) 5.350 14.435 ( -0.582 6.279 -1.942) 6.598 15.043 ( 1.894 -1.863 2.369) 3.559 15.068 ( 1.243 -1.061 0.328) 1.667 15.247 ( 0.273 -2.219 7.140) 7.482 15.370 ( 0.008 -0.885 -5.278) 5.352 17.226 ( 0.059 0.026 0.030) 0.071 17.228 ( 0.055 0.025 -0.215) 0.223 18.622 ( 0.831 1.832 0.146) 2.017 18.636 ( 0.799 1.793 -1.291) 2.350 21.954 ( 1.209 -2.254 1.867) 3.167 21.991 ( 0.707 -1.228 -1.704) 2.216 22.214 ( -0.052 1.918 3.333) 3.846 22.294 ( -0.831 1.415 -4.626) 4.908 27.044 ( 0.287 -0.752 1.572) 1.766 27.075 ( -0.241 0.657 -1.585) 1.733 30.419 ( -0.315 4.707 4.481) 6.507 30.508 ( -2.434 8.692 -4.521) 10.095 31.143 ( 4.698 -2.903 13.289) 14.391 31.321 ( 3.890 -4.803 -5.385) 8.197 31.755 ( -0.961 1.819 4.474) 4.924 31.831 ( -0.839 1.876 -3.371) 3.948 31.874 ( 0.337 1.056 13.120) 13.167 32.345 ( 2.136 2.263 -32.984) 33.131 33.840 ( 0.559 -1.042 0.602) 1.327 33.864 ( 0.143 -0.013 -1.838) 1.843 35.932 ( -0.159 1.635 4.269) 4.574 36.007 ( -1.367 4.039 -3.042) 5.238 36.082 ( 3.177 0.566 9.696) 10.219 36.258 ( 4.626 0.625 -7.836) 9.121 36.747 ( -5.795 -7.092 27.877) 29.343 37.213 ( -5.969 -7.553 -20.051) 22.242 ======================= Grid point 165 (29/30) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -1.717 -2.975 9.062) 9.691 1.419 ( 1.268 2.196 2.043) 3.256 1.624 ( 0.799 1.384 11.251) 11.364 1.812 ( 1.066 1.846 -8.116) 8.392 2.166 ( 4.103 7.106 8.218) 11.613 2.296 ( 2.966 5.138 -1.073) 6.029 2.364 ( -1.090 -1.888 13.325) 13.502 2.599 ( 5.444 9.430 6.728) 12.799 2.757 ( 2.293 3.971 -12.940) 13.728 2.870 ( 5.411 9.373 -14.439) 18.045 2.976 ( -0.854 -1.480 7.867) 8.050 3.106 ( -0.218 -0.378 2.299) 2.340 3.138 ( -1.531 -2.652 3.786) 4.869 3.195 ( -0.965 -1.671 -5.037) 5.394 3.375 ( -3.454 -5.982 -0.118) 6.909 3.451 ( -1.836 -3.180 -2.639) 4.522 3.579 ( -0.211 -0.366 -0.816) 0.919 3.621 ( -1.760 -3.048 -5.811) 6.793 3.872 ( -1.598 -2.767 3.130) 4.473 3.933 ( -2.253 -3.902 -3.863) 5.934 4.148 ( 2.424 4.198 4.038) 6.308 4.204 ( 4.003 6.933 -2.034) 8.260 4.486 ( -1.122 -1.943 -0.089) 2.246 4.505 ( -2.310 -4.002 -1.902) 4.997 6.414 ( 1.112 1.926 5.657) 6.078 6.488 ( 1.681 2.912 -2.231) 4.035 6.680 ( -1.159 -2.007 9.336) 9.619 6.825 ( 0.328 0.567 -3.314) 3.378 7.003 ( -4.271 -7.398 3.314) 9.163 7.110 ( -3.733 -6.465 -8.957) 11.661 8.482 ( -0.866 -1.499 2.141) 2.753 8.516 ( -0.458 -0.794 -1.071) 1.410 8.649 ( -1.054 -1.826 3.970) 4.495 8.750 ( -0.129 -0.223 -5.672) 5.678 9.297 ( -2.623 -4.542 6.018) 7.983 9.407 ( -1.883 -3.262 -5.147) 6.378 10.015 ( 1.087 1.882 9.038) 9.296 10.209 ( 2.142 3.711 -10.551) 11.388 10.483 ( 0.490 0.849 2.398) 2.591 10.515 ( 0.685 1.187 -0.756) 1.565 10.582 ( -0.453 -0.785 1.286) 1.573 10.622 ( 0.579 1.003 -3.069) 3.281 10.731 ( 0.028 0.049 3.658) 3.658 10.821 ( -0.270 -0.468 -5.200) 5.228 11.021 ( 1.276 2.210 3.378) 4.234 11.084 ( 1.265 2.191 -3.102) 4.002 13.638 ( -0.139 -0.241 0.913) 0.955 13.675 ( -0.079 -0.136 -2.769) 2.774 13.694 ( -0.028 -0.048 3.937) 3.937 13.766 ( -0.774 -1.341 -3.179) 3.536 13.786 ( -2.009 -3.479 3.258) 5.172 13.870 ( -0.637 -1.104 -4.633) 4.805 14.430 ( 3.041 5.268 3.061) 6.809 14.487 ( 3.883 6.726 -2.610) 8.193 15.007 ( -0.732 -1.268 2.934) 3.280 15.041 ( -0.490 -0.849 -0.494) 1.098 15.230 ( -1.070 -1.854 7.973) 8.255 15.364 ( -0.484 -0.838 -5.687) 5.769 17.225 ( 0.036 0.063 0.036) 0.081 17.228 ( 0.036 0.062 -0.216) 0.228 18.625 ( 1.383 2.395 0.149) 2.770 18.639 ( 1.397 2.420 -1.307) 3.085 21.927 ( -0.794 -1.374 2.260) 2.761 21.974 ( -0.515 -0.891 -2.398) 2.609 22.227 ( 1.083 1.875 3.724) 4.308 22.311 ( 0.524 0.907 -4.760) 4.874 27.037 ( -0.260 -0.450 2.229) 2.289 27.081 ( 0.221 0.383 -2.232) 2.276 30.462 ( 3.280 5.681 7.110) 9.674 30.601 ( 4.556 7.892 -6.869) 11.411 31.066 ( -0.234 -0.405 11.861) 11.870 31.235 ( -1.831 -3.171 -5.650) 6.733 31.776 ( 0.689 1.194 4.099) 4.324 31.855 ( 0.745 1.290 -4.440) 4.683 31.876 ( 0.779 1.350 14.350) 14.435 32.335 ( 2.131 3.691 -31.631) 31.917 33.828 ( -0.382 -0.661 1.136) 1.369 33.861 ( -0.024 -0.042 -2.306) 2.306 35.952 ( 1.366 2.366 6.279) 6.848 36.036 ( 1.094 1.895 7.938) 8.234 36.069 ( 2.089 3.618 -4.315) 6.006 36.195 ( 1.514 2.622 -7.005) 7.631 36.767 ( -6.223 -10.779 28.011) 30.652 37.231 ( -6.575 -11.388 -19.878) 23.833 ======================= Grid point 166 (30/30) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.98e-04 2.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.195 0.338 13.753) 13.759 1.448 ( -3.473 6.015 -3.364) 7.717 1.665 ( 0.885 -1.533 11.186) 11.325 1.828 ( -1.249 2.164 -4.679) 5.305 2.231 ( -0.777 1.346 9.889) 10.010 2.329 ( -1.469 2.545 6.240) 6.897 2.407 ( 2.550 -4.417 9.708) 10.966 2.706 ( -4.931 8.541 4.081) 10.673 2.814 ( -0.403 0.698 -7.871) 7.912 2.987 ( -3.852 6.671 -5.962) 9.741 3.001 ( -0.995 1.724 8.207) 8.445 3.062 ( 1.034 -1.791 5.736) 6.098 3.125 ( 2.291 -3.969 0.096) 4.584 3.226 ( 2.608 -4.517 -4.784) 7.077 3.268 ( 3.750 -6.495 -7.461) 10.579 3.336 ( 4.018 -6.960 -8.315) 11.564 3.517 ( 2.175 -3.767 -4.968) 6.603 3.576 ( 0.478 -0.827 -9.615) 9.662 3.863 ( -0.837 1.450 3.704) 4.065 3.914 ( -0.906 1.570 -2.204) 2.853 4.225 ( -2.248 3.894 8.616) 9.718 4.328 ( -2.358 4.085 -0.372) 4.731 4.431 ( -0.360 0.624 -3.089) 3.171 4.441 ( -0.326 0.565 -3.418) 3.480 6.449 ( -1.530 2.650 5.620) 6.399 6.529 ( -1.411 2.444 -2.800) 3.975 6.638 ( 1.083 -1.876 13.552) 13.724 6.829 ( -2.236 3.873 -2.349) 5.052 6.921 ( 3.209 -5.559 2.467) 6.876 7.037 ( 3.653 -6.328 -12.070) 14.110 8.461 ( -0.504 0.873 2.570) 2.760 8.509 ( -0.933 1.617 -1.983) 2.723 8.632 ( 1.584 -2.744 5.417) 6.276 8.750 ( 0.496 -0.860 -6.127) 6.207 9.245 ( 1.096 -1.899 6.726) 7.075 9.371 ( 0.447 -0.775 -6.092) 6.157 10.038 ( -0.492 0.852 10.127) 10.175 10.253 ( -0.929 1.609 -11.685) 11.832 10.499 ( -0.872 1.511 3.172) 3.620 10.532 ( -0.723 1.252 -0.463) 1.518 10.562 ( 1.307 -2.263 1.997) 3.289 10.630 ( 0.217 -0.375 -4.600) 4.621 10.733 ( -0.392 0.680 3.071) 3.170 10.812 ( -0.272 0.471 -4.958) 4.988 11.043 ( -0.101 0.175 3.538) 3.544 11.108 ( 0.237 -0.411 -3.116) 3.152 13.641 ( -0.759 1.314 0.935) 1.782 13.678 ( -1.021 1.769 -1.878) 2.775 13.695 ( 0.237 -0.410 2.380) 2.427 13.738 ( 1.147 -1.986 5.308) 5.782 13.747 ( 1.397 -2.419 -3.403) 4.403 13.860 ( -0.109 0.189 -6.246) 6.250 14.496 ( -2.068 3.582 4.193) 5.890 14.573 ( -2.925 5.066 -3.511) 6.823 14.978 ( 1.832 -3.172 3.682) 5.194 15.023 ( 1.230 -2.131 -0.850) 2.603 15.211 ( 0.552 -0.956 8.311) 8.384 15.354 ( 0.248 -0.430 -6.280) 6.299 17.226 ( -0.002 0.004 0.055) 0.055 17.228 ( -0.004 0.006 -0.192) 0.192 18.653 ( -0.483 0.837 0.358) 1.030 18.668 ( -0.537 0.930 -1.145) 1.570 21.911 ( 0.768 -1.331 2.480) 2.918 21.962 ( 0.562 -0.973 -2.740) 2.962 22.248 ( -0.561 0.972 3.396) 3.577 22.321 ( -0.494 0.856 -4.019) 4.139 27.032 ( 0.187 -0.324 2.697) 2.723 27.085 ( -0.150 0.260 -2.702) 2.719 30.534 ( -2.586 4.480 8.545) 9.989 30.702 ( -4.344 7.524 -8.261) 11.989 31.049 ( 2.366 -4.099 9.941) 11.010 31.186 ( 3.487 -6.039 -4.517) 8.309 31.791 ( -0.622 1.078 3.247) 3.478 31.870 ( -0.728 1.260 -4.357) 4.594 31.893 ( -0.299 0.518 16.631) 16.642 32.372 ( -0.297 0.514 -30.860) 30.865 33.819 ( 0.397 -0.688 1.498) 1.696 33.860 ( 0.124 -0.215 -2.681) 2.693 35.983 ( -1.657 2.870 7.230) 7.954 36.056 ( 1.160 -2.010 9.342) 9.626 36.113 ( -2.691 4.660 -5.613) 7.776 36.227 ( 1.845 -3.196 -7.576) 8.427 36.647 ( 1.343 -2.326 26.551) 26.686 37.102 ( 1.548 -2.681 -20.082) 20.319 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26880 10.0 32.731 32.731 57.791 -0.000 -0.000 0.000 3/26880 20.0 8.207 8.207 12.647 -0.000 -0.000 -0.000 3/26880 30.0 4.042 4.042 6.279 -0.000 0.000 -0.000 3/26880 40.0 2.622 2.622 4.167 -0.000 0.000 -0.000 3/26880 50.0 1.954 1.954 3.158 -0.000 0.000 -0.000 3/26880 60.0 1.572 1.572 2.566 -0.000 0.000 -0.000 3/26880 70.0 1.325 1.325 2.174 -0.000 0.000 -0.000 3/26880 80.0 1.153 1.153 1.893 -0.000 0.000 -0.000 3/26880 90.0 1.026 1.026 1.683 -0.000 0.000 -0.000 3/26880 100.0 0.927 0.927 1.518 -0.000 0.000 -0.000 3/26880 110.0 0.849 0.849 1.386 -0.000 0.000 -0.000 3/26880 120.0 0.785 0.785 1.277 -0.000 0.000 -0.000 3/26880 130.0 0.732 0.732 1.186 -0.000 0.000 -0.000 3/26880 140.0 0.687 0.687 1.109 -0.000 0.000 -0.000 3/26880 150.0 0.648 0.648 1.043 -0.000 0.000 -0.000 3/26880 160.0 0.615 0.615 0.987 -0.000 0.000 -0.000 3/26880 170.0 0.585 0.585 0.938 -0.000 0.000 -0.000 3/26880 180.0 0.559 0.559 0.895 -0.000 0.000 -0.000 3/26880 190.0 0.536 0.536 0.858 -0.000 0.000 -0.000 3/26880 200.0 0.515 0.515 0.827 -0.000 0.000 -0.000 3/26880 210.0 0.497 0.497 0.799 -0.000 0.000 -0.000 3/26880 220.0 0.480 0.480 0.775 -0.000 0.000 -0.000 3/26880 230.0 0.465 0.465 0.754 -0.000 0.000 -0.000 3/26880 240.0 0.451 0.451 0.736 -0.000 0.000 -0.000 3/26880 250.0 0.439 0.439 0.721 -0.000 0.000 -0.000 3/26880 260.0 0.427 0.427 0.708 -0.000 0.000 -0.000 3/26880 270.0 0.417 0.417 0.697 -0.000 0.000 -0.000 3/26880 280.0 0.407 0.407 0.687 -0.000 0.000 -0.000 3/26880 290.0 0.398 0.398 0.679 -0.000 0.000 -0.000 3/26880 300.0 0.390 0.390 0.671 -0.000 0.000 -0.000 3/26880 310.0 0.382 0.382 0.665 -0.000 0.000 -0.000 3/26880 320.0 0.375 0.375 0.660 -0.000 0.000 -0.000 3/26880 330.0 0.369 0.369 0.655 -0.000 0.000 -0.000 3/26880 340.0 0.362 0.362 0.651 -0.000 0.000 -0.000 3/26880 350.0 0.356 0.356 0.647 -0.000 0.000 -0.000 3/26880 360.0 0.351 0.351 0.643 -0.000 0.000 -0.000 3/26880 370.0 0.346 0.346 0.640 -0.000 0.000 -0.000 3/26880 380.0 0.341 0.341 0.637 -0.000 0.000 -0.000 3/26880 390.0 0.336 0.336 0.634 -0.000 0.000 -0.000 3/26880 400.0 0.331 0.331 0.632 -0.000 0.000 -0.000 3/26880 410.0 0.327 0.327 0.629 -0.000 0.000 -0.000 3/26880 420.0 0.323 0.323 0.626 -0.000 0.000 -0.000 3/26880 430.0 0.318 0.318 0.623 -0.000 0.000 -0.000 3/26880 440.0 0.315 0.315 0.621 -0.000 0.000 -0.000 3/26880 450.0 0.311 0.311 0.618 -0.000 0.000 -0.000 3/26880 460.0 0.307 0.307 0.615 -0.000 0.000 -0.000 3/26880 470.0 0.303 0.303 0.612 -0.000 0.000 -0.000 3/26880 480.0 0.300 0.300 0.610 -0.000 0.000 -0.000 3/26880 490.0 0.296 0.296 0.607 -0.000 0.000 -0.000 3/26880 500.0 0.293 0.293 0.604 -0.000 0.000 -0.000 3/26880 510.0 0.290 0.290 0.601 -0.000 0.000 -0.000 3/26880 520.0 0.287 0.287 0.598 -0.000 0.000 -0.000 3/26880 530.0 0.284 0.284 0.594 -0.000 0.000 -0.000 3/26880 540.0 0.280 0.280 0.591 -0.000 0.000 -0.000 3/26880 550.0 0.277 0.277 0.588 -0.000 0.000 -0.000 3/26880 560.0 0.275 0.275 0.584 -0.000 0.000 -0.000 3/26880 570.0 0.272 0.272 0.581 -0.000 0.000 -0.000 3/26880 580.0 0.269 0.269 0.578 -0.000 0.000 -0.000 3/26880 590.0 0.266 0.266 0.574 -0.000 0.000 -0.000 3/26880 600.0 0.263 0.263 0.571 -0.000 0.000 -0.000 3/26880 610.0 0.261 0.261 0.567 -0.000 0.000 -0.000 3/26880 620.0 0.258 0.258 0.563 -0.000 0.000 -0.000 3/26880 630.0 0.255 0.255 0.560 -0.000 0.000 -0.000 3/26880 640.0 0.253 0.253 0.556 -0.000 0.000 -0.000 3/26880 650.0 0.250 0.250 0.553 -0.000 0.000 -0.000 3/26880 660.0 0.248 0.248 0.549 -0.000 0.000 -0.000 3/26880 670.0 0.245 0.245 0.545 -0.000 0.000 -0.000 3/26880 680.0 0.243 0.243 0.541 -0.000 0.000 -0.000 3/26880 690.0 0.241 0.241 0.538 -0.000 0.000 -0.000 3/26880 700.0 0.238 0.238 0.534 -0.000 0.000 -0.000 3/26880 710.0 0.236 0.236 0.530 -0.000 0.000 -0.000 3/26880 720.0 0.234 0.234 0.527 -0.000 0.000 -0.000 3/26880 730.0 0.232 0.232 0.523 -0.000 0.000 -0.000 3/26880 740.0 0.229 0.229 0.519 -0.000 0.000 -0.000 3/26880 750.0 0.227 0.227 0.516 -0.000 0.000 -0.000 3/26880 760.0 0.225 0.225 0.512 -0.000 0.000 -0.000 3/26880 770.0 0.223 0.223 0.508 -0.000 0.000 -0.000 3/26880 780.0 0.221 0.221 0.505 -0.000 0.000 -0.000 3/26880 790.0 0.219 0.219 0.501 -0.000 0.000 -0.000 3/26880 800.0 0.217 0.217 0.498 -0.000 0.000 -0.000 3/26880 810.0 0.215 0.215 0.494 -0.000 0.000 -0.000 3/26880 820.0 0.213 0.213 0.490 -0.000 0.000 -0.000 3/26880 830.0 0.211 0.211 0.487 -0.000 0.000 -0.000 3/26880 840.0 0.209 0.209 0.483 -0.000 0.000 -0.000 3/26880 850.0 0.208 0.208 0.480 -0.000 0.000 -0.000 3/26880 860.0 0.206 0.206 0.476 -0.000 0.000 -0.000 3/26880 870.0 0.204 0.204 0.473 -0.000 0.000 -0.000 3/26880 880.0 0.202 0.202 0.470 -0.000 0.000 -0.000 3/26880 890.0 0.200 0.200 0.466 -0.000 0.000 -0.000 3/26880 900.0 0.199 0.199 0.463 -0.000 0.000 -0.000 3/26880 910.0 0.197 0.197 0.460 -0.000 0.000 -0.000 3/26880 920.0 0.195 0.195 0.456 -0.000 0.000 -0.000 3/26880 930.0 0.194 0.194 0.453 -0.000 0.000 -0.000 3/26880 940.0 0.192 0.192 0.450 -0.000 0.000 -0.000 3/26880 950.0 0.191 0.191 0.447 -0.000 0.000 -0.000 3/26880 960.0 0.189 0.189 0.444 -0.000 0.000 -0.000 3/26880 970.0 0.187 0.187 0.440 -0.000 0.000 -0.000 3/26880 980.0 0.186 0.186 0.437 -0.000 0.000 -0.000 3/26880 990.0 0.184 0.184 0.434 -0.000 0.000 -0.000 3/26880 1000.0 0.183 0.183 0.431 -0.000 0.000 -0.000 3/26880 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:56:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|