# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/88dfe98e-50d7-469e-9add-f01608bdeffd/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for BaPb2BrF5 / P4/nmm (129) / materials id 554116](https://mdr.nims.go.jp/datasets/f82a38a6-eff7-4ddc-ad6b-c936dc51668c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:55:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 128------------------------------ primitive cell ------------------------------Lattice vectors: a 5.906987490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.906987490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.627030000000000Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *3 Pb 0.00000000000000 0.50000000000000 0.32664737724445 207.200 4 Pb 0.50000000000000 0.00000000000000 0.67335262275555 207.200 *5 Pb 0.50000000000000 0.00000000000000 0.27958598166189 207.200 6 Pb 0.00000000000000 0.50000000000000 0.72041401833811 207.200 *7 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 *9 F 0.00000000000000 0.50000000000000 0.96073011205062 18.998 *10 F 0.26577367526333 0.23422632473667 0.81097776573005 18.998 11 F 0.23422632473667 0.26577367526333 0.18902223426995 18.998 12 F 0.50000000000000 0.00000000000000 0.03926988794938 18.998 13 F 0.73422632473667 0.76577367526333 0.81097776573005 18.998 14 F 0.23422632473667 0.73422632473667 0.18902223426995 18.998 15 F 0.26577367526333 0.76577367526333 0.81097776573005 18.998 16 F 0.73422632473667 0.23422632473667 0.81097776573005 18.998 17 F 0.76577367526333 0.26577367526333 0.18902223426995 18.998 18 F 0.76577367526333 0.73422632473667 0.18902223426995 18.998-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.906987490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.906987490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.627030000000000Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 *3 Pb 0.00000000000000 0.50000000000000 0.32664737724445 207.200 > 3 4 Pb 0.50000000000000 0.00000000000000 0.67335262275555 207.200 > 4 *5 Pb 0.50000000000000 0.00000000000000 0.27958598166189 207.200 > 5 6 Pb 0.00000000000000 0.50000000000000 0.72041401833811 207.200 > 6 *7 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 7 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 *9 F 0.00000000000000 0.50000000000000 0.96073011205062 18.998 > 9 *10 F 0.26577367526333 0.23422632473667 0.81097776573005 18.998 > 10 11 F 0.23422632473667 0.26577367526333 0.18902223426995 18.998 > 11 12 F 0.50000000000000 0.00000000000000 0.03926988794938 18.998 > 12 13 F 0.73422632473667 0.76577367526333 0.81097776573005 18.998 > 13 14 F 0.23422632473667 0.73422632473667 0.18902223426995 18.998 > 14 15 F 0.26577367526333 0.76577367526333 0.81097776573005 18.998 > 15 16 F 0.73422632473667 0.23422632473667 0.81097776573005 18.998 > 16 17 F 0.76577367526333 0.26577367526333 0.18902223426995 18.998 > 17 18 F 0.76577367526333 0.73422632473667 0.18902223426995 18.998 > 18-------------------------------- super cell --------------------------------Lattice vectors: a 11.813974979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.813974979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.254059999999999Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 10 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 2 11 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 *17 Pb 0.00000000000000 0.25000000000000 0.16332368862223 207.200 > 3 18 Pb 0.50000000000000 0.25000000000000 0.16332368862223 207.200 > 3 19 Pb 0.00000000000000 0.75000000000000 0.16332368862223 207.200 > 3 20 Pb 0.50000000000000 0.75000000000000 0.16332368862223 207.200 > 3 21 Pb 0.00000000000000 0.25000000000000 0.66332368862223 207.200 > 3 22 Pb 0.50000000000000 0.25000000000000 0.66332368862223 207.200 > 3 23 Pb 0.00000000000000 0.75000000000000 0.66332368862223 207.200 > 3 24 Pb 0.50000000000000 0.75000000000000 0.66332368862223 207.200 > 3 25 Pb 0.25000000000000 0.00000000000000 0.33667631137777 207.200 > 4 26 Pb 0.75000000000000 0.00000000000000 0.33667631137777 207.200 > 4 27 Pb 0.25000000000000 0.50000000000000 0.33667631137777 207.200 > 4 28 Pb 0.75000000000000 0.50000000000000 0.33667631137777 207.200 > 4 29 Pb 0.25000000000000 0.00000000000000 0.83667631137777 207.200 > 4 30 Pb 0.75000000000000 0.00000000000000 0.83667631137777 207.200 > 4 31 Pb 0.25000000000000 0.50000000000000 0.83667631137777 207.200 > 4 32 Pb 0.75000000000000 0.50000000000000 0.83667631137777 207.200 > 4 *33 Pb 0.25000000000000 0.00000000000000 0.13979299083095 207.200 > 5 34 Pb 0.75000000000000 0.00000000000000 0.13979299083095 207.200 > 5 35 Pb 0.25000000000000 0.50000000000000 0.13979299083095 207.200 > 5 36 Pb 0.75000000000000 0.50000000000000 0.13979299083095 207.200 > 5 37 Pb 0.25000000000000 0.00000000000000 0.63979299083095 207.200 > 5 38 Pb 0.75000000000000 0.00000000000000 0.63979299083095 207.200 > 5 39 Pb 0.25000000000000 0.50000000000000 0.63979299083095 207.200 > 5 40 Pb 0.75000000000000 0.50000000000000 0.63979299083095 207.200 > 5 41 Pb 0.00000000000000 0.25000000000000 0.36020700916905 207.200 > 6 42 Pb 0.50000000000000 0.25000000000000 0.36020700916905 207.200 > 6 43 Pb 0.00000000000000 0.75000000000000 0.36020700916905 207.200 > 6 44 Pb 0.50000000000000 0.75000000000000 0.36020700916905 207.200 > 6 45 Pb 0.00000000000000 0.25000000000000 0.86020700916905 207.200 > 6 46 Pb 0.50000000000000 0.25000000000000 0.86020700916905 207.200 > 6 47 Pb 0.00000000000000 0.75000000000000 0.86020700916905 207.200 > 6 48 Pb 0.50000000000000 0.75000000000000 0.86020700916905 207.200 > 6 *49 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 7 50 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 7 51 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 7 52 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 7 53 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 7 54 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 7 55 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 7 56 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 7 57 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 58 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 8 59 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 8 60 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 8 61 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 62 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 8 63 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 8 64 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 8 *65 F 0.00000000000000 0.25000000000000 0.48036505602531 18.998 > 9 66 F 0.50000000000000 0.25000000000000 0.48036505602531 18.998 > 9 67 F 0.00000000000000 0.75000000000000 0.48036505602531 18.998 > 9 68 F 0.50000000000000 0.75000000000000 0.48036505602531 18.998 > 9 69 F 0.00000000000000 0.25000000000000 0.98036505602531 18.998 > 9 70 F 0.50000000000000 0.25000000000000 0.98036505602531 18.998 > 9 71 F 0.00000000000000 0.75000000000000 0.98036505602531 18.998 > 9 72 F 0.50000000000000 0.75000000000000 0.98036505602531 18.998 > 9 *73 F 0.13288683763166 0.11711316236834 0.40548888286502 18.998 > 10 74 F 0.63288683763166 0.11711316236834 0.40548888286502 18.998 > 10 75 F 0.13288683763166 0.61711316236834 0.40548888286502 18.998 > 10 76 F 0.63288683763166 0.61711316236834 0.40548888286502 18.998 > 10 77 F 0.13288683763166 0.11711316236834 0.90548888286502 18.998 > 10 78 F 0.63288683763166 0.11711316236834 0.90548888286502 18.998 > 10 79 F 0.13288683763166 0.61711316236834 0.90548888286502 18.998 > 10 80 F 0.63288683763166 0.61711316236834 0.90548888286502 18.998 > 10 81 F 0.11711316236834 0.13288683763166 0.09451111713498 18.998 > 11 82 F 0.61711316236834 0.13288683763166 0.09451111713498 18.998 > 11 83 F 0.11711316236834 0.63288683763166 0.09451111713498 18.998 > 11 84 F 0.61711316236834 0.63288683763166 0.09451111713498 18.998 > 11 85 F 0.11711316236834 0.13288683763166 0.59451111713498 18.998 > 11 86 F 0.61711316236834 0.13288683763166 0.59451111713498 18.998 > 11 87 F 0.11711316236834 0.63288683763166 0.59451111713498 18.998 > 11 88 F 0.61711316236834 0.63288683763166 0.59451111713498 18.998 > 11 89 F 0.25000000000000 0.00000000000000 0.01963494397469 18.998 > 12 90 F 0.75000000000000 0.00000000000000 0.01963494397469 18.998 > 12 91 F 0.25000000000000 0.50000000000000 0.01963494397469 18.998 > 12 92 F 0.75000000000000 0.50000000000000 0.01963494397469 18.998 > 12 93 F 0.25000000000000 0.00000000000000 0.51963494397469 18.998 > 12 94 F 0.75000000000000 0.00000000000000 0.51963494397469 18.998 > 12 95 F 0.25000000000000 0.50000000000000 0.51963494397469 18.998 > 12 96 F 0.75000000000000 0.50000000000000 0.51963494397469 18.998 > 12 97 F 0.36711316236834 0.38288683763166 0.40548888286502 18.998 > 13 98 F 0.86711316236834 0.38288683763166 0.40548888286502 18.998 > 13 99 F 0.36711316236834 0.88288683763166 0.40548888286502 18.998 > 13 100 F 0.86711316236834 0.88288683763166 0.40548888286502 18.998 > 13 101 F 0.36711316236834 0.38288683763166 0.90548888286502 18.998 > 13 102 F 0.86711316236834 0.38288683763166 0.90548888286502 18.998 > 13 103 F 0.36711316236834 0.88288683763166 0.90548888286502 18.998 > 13 104 F 0.86711316236834 0.88288683763166 0.90548888286502 18.998 > 13 105 F 0.11711316236834 0.36711316236834 0.09451111713498 18.998 > 14 106 F 0.61711316236834 0.36711316236834 0.09451111713498 18.998 > 14 107 F 0.11711316236834 0.86711316236834 0.09451111713498 18.998 > 14 108 F 0.61711316236834 0.86711316236834 0.09451111713498 18.998 > 14 109 F 0.11711316236834 0.36711316236834 0.59451111713498 18.998 > 14 110 F 0.61711316236834 0.36711316236834 0.59451111713498 18.998 > 14 111 F 0.11711316236834 0.86711316236834 0.59451111713498 18.998 > 14 112 F 0.61711316236834 0.86711316236834 0.59451111713498 18.998 > 14 113 F 0.13288683763166 0.38288683763166 0.40548888286502 18.998 > 15 114 F 0.63288683763166 0.38288683763166 0.40548888286502 18.998 > 15 115 F 0.13288683763166 0.88288683763166 0.40548888286502 18.998 > 15 116 F 0.63288683763166 0.88288683763166 0.40548888286502 18.998 > 15 117 F 0.13288683763166 0.38288683763166 0.90548888286502 18.998 > 15 118 F 0.63288683763166 0.38288683763166 0.90548888286502 18.998 > 15 119 F 0.13288683763166 0.88288683763166 0.90548888286502 18.998 > 15 120 F 0.63288683763166 0.88288683763166 0.90548888286502 18.998 > 15 121 F 0.36711316236834 0.11711316236834 0.40548888286502 18.998 > 16 122 F 0.86711316236834 0.11711316236834 0.40548888286502 18.998 > 16 123 F 0.36711316236834 0.61711316236834 0.40548888286502 18.998 > 16 124 F 0.86711316236834 0.61711316236834 0.40548888286502 18.998 > 16 125 F 0.36711316236834 0.11711316236834 0.90548888286502 18.998 > 16 126 F 0.86711316236834 0.11711316236834 0.90548888286502 18.998 > 16 127 F 0.36711316236834 0.61711316236834 0.90548888286502 18.998 > 16 128 F 0.86711316236834 0.61711316236834 0.90548888286502 18.998 > 16 129 F 0.38288683763166 0.13288683763166 0.09451111713498 18.998 > 17 130 F 0.88288683763166 0.13288683763166 0.09451111713498 18.998 > 17 131 F 0.38288683763166 0.63288683763166 0.09451111713498 18.998 > 17 132 F 0.88288683763166 0.63288683763166 0.09451111713498 18.998 > 17 133 F 0.38288683763166 0.13288683763166 0.59451111713498 18.998 > 17 134 F 0.88288683763166 0.13288683763166 0.59451111713498 18.998 > 17 135 F 0.38288683763166 0.63288683763166 0.59451111713498 18.998 > 17 136 F 0.88288683763166 0.63288683763166 0.59451111713498 18.998 > 17 137 F 0.38288683763166 0.36711316236834 0.09451111713498 18.998 > 18 138 F 0.88288683763166 0.36711316236834 0.09451111713498 18.998 > 18 139 F 0.38288683763166 0.86711316236834 0.09451111713498 18.998 > 18 140 F 0.88288683763166 0.86711316236834 0.09451111713498 18.998 > 18 141 F 0.38288683763166 0.36711316236834 0.59451111713498 18.998 > 18 142 F 0.88288683763166 0.36711316236834 0.59451111713498 18.998 > 18 143 F 0.38288683763166 0.86711316236834 0.59451111713498 18.998 > 18 144 F 0.88288683763166 0.86711316236834 0.59451111713498 18.998 > 18----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9999235 0.0000000 0.0000000 0.0000000 3.9999235 0.0000000 0.0000000 0.0000000 3.6350434-------------------------- Born effective charges -------------------------- 1 Ba 2.6910009 -0.0000000 0.0000000 -0.0000000 2.6910009 0.0000000 -0.0000000 0.0000000 3.4300426 2 Ba 2.6910009 -0.0000000 0.0000000 -0.0000000 2.6910009 0.0000000 -0.0000000 0.0000000 3.4300426 3 Pb 3.6653044 -0.0000000 0.0000000 -0.0000000 3.6653044 0.0000000 -0.0000000 0.0000000 2.8944632 4 Pb 3.6653044 -0.0000000 0.0000000 -0.0000000 3.6653044 0.0000000 -0.0000000 0.0000000 2.8944632 5 Pb 3.4117078 -0.0000000 0.0000000 -0.0000000 3.4117078 0.0000000 -0.0000000 0.0000000 2.9360897 6 Pb 3.4117078 -0.0000000 0.0000000 -0.0000000 3.4117078 0.0000000 -0.0000000 0.0000000 2.9360897 7 Br -1.8796137 -0.0000000 0.0000000 -0.0000000 -1.8796137 0.0000000 -0.0000000 0.0000000 -1.0911900 8 Br -1.8796137 -0.0000000 0.0000000 -0.0000000 -1.8796137 0.0000000 -0.0000000 0.0000000 -1.0911900 9 F -1.2241152 -0.0000000 0.0000000 -0.0000000 -1.2241152 0.0000000 -0.0000000 0.0000000 -2.0993096 10 F -1.6660710 0.6900695 0.1435636 0.6900695 -1.6660710 -0.1435636 0.1326389 -0.1326389 -1.5175240 11 F -1.6660710 0.6900695 0.1435636 0.6900695 -1.6660710 -0.1435636 0.1326389 -0.1326389 -1.5175240 12 F -1.2241152 -0.0000000 0.0000000 -0.0000000 -1.2241152 0.0000000 -0.0000000 0.0000000 -2.0993096 13 F -1.6660710 0.6900695 -0.1435636 0.6900695 -1.6660710 0.1435636 -0.1326389 0.1326389 -1.5175240 14 F -1.6660710 -0.6900695 0.1435636 -0.6900695 -1.6660710 0.1435636 0.1326389 0.1326389 -1.5175240 15 F -1.6660710 -0.6900695 0.1435636 -0.6900695 -1.6660710 0.1435636 0.1326389 0.1326389 -1.5175240 16 F -1.6660710 -0.6900695 -0.1435636 -0.6900695 -1.6660710 -0.1435636 -0.1326389 -0.1326389 -1.5175240 17 F -1.6660710 -0.6900695 -0.1435636 -0.6900695 -1.6660710 -0.1435636 -0.1326389 -0.1326389 -1.5175240 18 F -1.6660710 0.6900695 -0.1435636 0.6900695 -1.6660710 0.1435636 -0.1326389 0.1326389 -1.5175240----------------------------------------------------------------------------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: 432/432Permutation basis: 12204/12204Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 885Number of blocks in projector: 893Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 298Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 270Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 179Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 138Use standard eigh solver.Tree of FC basis block matrices:- (885, 870), data: False|-- (138, 137), data: True|-- (179, 173), data: True|-- (270, 264), data: True|-- (298, 296), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.007Solver_block: 100 / 160 - Time: 1.164Solver_block: 160 / 160 - Time: 0.738Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.973--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 12204/12204Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 885Number of blocks in projector: 893Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 298Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 270Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 179Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 138Use standard eigh solver.Tree of FC basis block matrices:- (885, 870), data: False|-- (138, 137), data: True|-- (179, 173), data: True|-- (270, 264), data: True|-- (298, 296), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-08 10:56:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:56:01]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.906987490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.906987490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.627030000000000Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 3 Pb 0.00000000000000 0.50000000000000 0.32664737724445 207.200 4 Pb 0.50000000000000 0.00000000000000 0.67335262275555 207.200 5 Pb 0.50000000000000 0.00000000000000 0.27958598166189 207.200 6 Pb 0.00000000000000 0.50000000000000 0.72041401833811 207.200 7 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 9 F 0.00000000000000 0.50000000000000 0.96073011205062 18.998 10 F 0.26577367526333 0.23422632473667 0.81097776573005 18.998 11 F 0.23422632473667 0.26577367526333 0.18902223426995 18.998 12 F 0.50000000000000 0.00000000000000 0.03926988794938 18.998 13 F 0.73422632473667 0.76577367526333 0.81097776573005 18.998 14 F 0.23422632473667 0.73422632473667 0.18902223426995 18.998 15 F 0.26577367526333 0.76577367526333 0.81097776573005 18.998 16 F 0.73422632473667 0.23422632473667 0.81097776573005 18.998 17 F 0.76577367526333 0.26577367526333 0.18902223426995 18.998 18 F 0.76577367526333 0.73422632473667 0.18902223426995 18.998-------------------------------- supercell ---------------------------------Lattice vectors: a 11.813974979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.813974979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.254059999999999Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 9 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 9 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 9 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 9 17 Pb 0.00000000000000 0.25000000000000 0.16332368862223 207.200 > 17 18 Pb 0.50000000000000 0.25000000000000 0.16332368862223 207.200 > 17 19 Pb 0.00000000000000 0.75000000000000 0.16332368862223 207.200 > 17 20 Pb 0.50000000000000 0.75000000000000 0.16332368862223 207.200 > 17 21 Pb 0.00000000000000 0.25000000000000 0.66332368862223 207.200 > 17 22 Pb 0.50000000000000 0.25000000000000 0.66332368862223 207.200 > 17 23 Pb 0.00000000000000 0.75000000000000 0.66332368862223 207.200 > 17 24 Pb 0.50000000000000 0.75000000000000 0.66332368862223 207.200 > 17 25 Pb 0.25000000000000 0.00000000000000 0.33667631137777 207.200 > 25 26 Pb 0.75000000000000 0.00000000000000 0.33667631137777 207.200 > 25 27 Pb 0.25000000000000 0.50000000000000 0.33667631137777 207.200 > 25 28 Pb 0.75000000000000 0.50000000000000 0.33667631137777 207.200 > 25 29 Pb 0.25000000000000 0.00000000000000 0.83667631137777 207.200 > 25 30 Pb 0.75000000000000 0.00000000000000 0.83667631137777 207.200 > 25 31 Pb 0.25000000000000 0.50000000000000 0.83667631137777 207.200 > 25 32 Pb 0.75000000000000 0.50000000000000 0.83667631137777 207.200 > 25 33 Pb 0.25000000000000 0.00000000000000 0.13979299083095 207.200 > 33 34 Pb 0.75000000000000 0.00000000000000 0.13979299083095 207.200 > 33 35 Pb 0.25000000000000 0.50000000000000 0.13979299083095 207.200 > 33 36 Pb 0.75000000000000 0.50000000000000 0.13979299083095 207.200 > 33 37 Pb 0.25000000000000 0.00000000000000 0.63979299083095 207.200 > 33 38 Pb 0.75000000000000 0.00000000000000 0.63979299083095 207.200 > 33 39 Pb 0.25000000000000 0.50000000000000 0.63979299083095 207.200 > 33 40 Pb 0.75000000000000 0.50000000000000 0.63979299083095 207.200 > 33 41 Pb 0.00000000000000 0.25000000000000 0.36020700916905 207.200 > 41 42 Pb 0.50000000000000 0.25000000000000 0.36020700916905 207.200 > 41 43 Pb 0.00000000000000 0.75000000000000 0.36020700916905 207.200 > 41 44 Pb 0.50000000000000 0.75000000000000 0.36020700916905 207.200 > 41 45 Pb 0.00000000000000 0.25000000000000 0.86020700916905 207.200 > 41 46 Pb 0.50000000000000 0.25000000000000 0.86020700916905 207.200 > 41 47 Pb 0.00000000000000 0.75000000000000 0.86020700916905 207.200 > 41 48 Pb 0.50000000000000 0.75000000000000 0.86020700916905 207.200 > 41 49 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 49 50 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 49 51 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 49 52 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 49 53 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 49 54 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 49 55 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 49 56 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 49 57 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 57 58 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 57 59 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 57 60 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 57 61 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 57 62 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 57 63 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 57 64 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 57 65 F 0.00000000000000 0.25000000000000 0.48036505602531 18.998 > 65 66 F 0.50000000000000 0.25000000000000 0.48036505602531 18.998 > 65 67 F 0.00000000000000 0.75000000000000 0.48036505602531 18.998 > 65 68 F 0.50000000000000 0.75000000000000 0.48036505602531 18.998 > 65 69 F 0.00000000000000 0.25000000000000 0.98036505602531 18.998 > 65 70 F 0.50000000000000 0.25000000000000 0.98036505602531 18.998 > 65 71 F 0.00000000000000 0.75000000000000 0.98036505602531 18.998 > 65 72 F 0.50000000000000 0.75000000000000 0.98036505602531 18.998 > 65 73 F 0.13288683763166 0.11711316236834 0.40548888286502 18.998 > 73 74 F 0.63288683763166 0.11711316236834 0.40548888286502 18.998 > 73 75 F 0.13288683763166 0.61711316236834 0.40548888286502 18.998 > 73 76 F 0.63288683763166 0.61711316236834 0.40548888286502 18.998 > 73 77 F 0.13288683763166 0.11711316236834 0.90548888286502 18.998 > 73 78 F 0.63288683763166 0.11711316236834 0.90548888286502 18.998 > 73 79 F 0.13288683763166 0.61711316236834 0.90548888286502 18.998 > 73 80 F 0.63288683763166 0.61711316236834 0.90548888286502 18.998 > 73 81 F 0.11711316236834 0.13288683763166 0.09451111713498 18.998 > 81 82 F 0.61711316236834 0.13288683763166 0.09451111713498 18.998 > 81 83 F 0.11711316236834 0.63288683763166 0.09451111713498 18.998 > 81 84 F 0.61711316236834 0.63288683763166 0.09451111713498 18.998 > 81 85 F 0.11711316236834 0.13288683763166 0.59451111713498 18.998 > 81 86 F 0.61711316236834 0.13288683763166 0.59451111713498 18.998 > 81 87 F 0.11711316236834 0.63288683763166 0.59451111713498 18.998 > 81 88 F 0.61711316236834 0.63288683763166 0.59451111713498 18.998 > 81 89 F 0.25000000000000 0.00000000000000 0.01963494397469 18.998 > 89 90 F 0.75000000000000 0.00000000000000 0.01963494397469 18.998 > 89 91 F 0.25000000000000 0.50000000000000 0.01963494397469 18.998 > 89 92 F 0.75000000000000 0.50000000000000 0.01963494397469 18.998 > 89 93 F 0.25000000000000 0.00000000000000 0.51963494397469 18.998 > 89 94 F 0.75000000000000 0.00000000000000 0.51963494397469 18.998 > 89 95 F 0.25000000000000 0.50000000000000 0.51963494397469 18.998 > 89 96 F 0.75000000000000 0.50000000000000 0.51963494397469 18.998 > 89 97 F 0.36711316236834 0.38288683763166 0.40548888286502 18.998 > 97 98 F 0.86711316236834 0.38288683763166 0.40548888286502 18.998 > 97 99 F 0.36711316236834 0.88288683763166 0.40548888286502 18.998 > 97 100 F 0.86711316236834 0.88288683763166 0.40548888286502 18.998 > 97 101 F 0.36711316236834 0.38288683763166 0.90548888286502 18.998 > 97 102 F 0.86711316236834 0.38288683763166 0.90548888286502 18.998 > 97 103 F 0.36711316236834 0.88288683763166 0.90548888286502 18.998 > 97 104 F 0.86711316236834 0.88288683763166 0.90548888286502 18.998 > 97 105 F 0.11711316236834 0.36711316236834 0.09451111713498 18.998 > 105 106 F 0.61711316236834 0.36711316236834 0.09451111713498 18.998 > 105 107 F 0.11711316236834 0.86711316236834 0.09451111713498 18.998 > 105 108 F 0.61711316236834 0.86711316236834 0.09451111713498 18.998 > 105 109 F 0.11711316236834 0.36711316236834 0.59451111713498 18.998 > 105 110 F 0.61711316236834 0.36711316236834 0.59451111713498 18.998 > 105 111 F 0.11711316236834 0.86711316236834 0.59451111713498 18.998 > 105 112 F 0.61711316236834 0.86711316236834 0.59451111713498 18.998 > 105 113 F 0.13288683763166 0.38288683763166 0.40548888286502 18.998 > 113 114 F 0.63288683763166 0.38288683763166 0.40548888286502 18.998 > 113 115 F 0.13288683763166 0.88288683763166 0.40548888286502 18.998 > 113 116 F 0.63288683763166 0.88288683763166 0.40548888286502 18.998 > 113 117 F 0.13288683763166 0.38288683763166 0.90548888286502 18.998 > 113 118 F 0.63288683763166 0.38288683763166 0.90548888286502 18.998 > 113 119 F 0.13288683763166 0.88288683763166 0.90548888286502 18.998 > 113 120 F 0.63288683763166 0.88288683763166 0.90548888286502 18.998 > 113 121 F 0.36711316236834 0.11711316236834 0.40548888286502 18.998 > 121 122 F 0.86711316236834 0.11711316236834 0.40548888286502 18.998 > 121 123 F 0.36711316236834 0.61711316236834 0.40548888286502 18.998 > 121 124 F 0.86711316236834 0.61711316236834 0.40548888286502 18.998 > 121 125 F 0.36711316236834 0.11711316236834 0.90548888286502 18.998 > 121 126 F 0.86711316236834 0.11711316236834 0.90548888286502 18.998 > 121 127 F 0.36711316236834 0.61711316236834 0.90548888286502 18.998 > 121 128 F 0.86711316236834 0.61711316236834 0.90548888286502 18.998 > 121 129 F 0.38288683763166 0.13288683763166 0.09451111713498 18.998 > 129 130 F 0.88288683763166 0.13288683763166 0.09451111713498 18.998 > 129 131 F 0.38288683763166 0.63288683763166 0.09451111713498 18.998 > 129 132 F 0.88288683763166 0.63288683763166 0.09451111713498 18.998 > 129 133 F 0.38288683763166 0.13288683763166 0.59451111713498 18.998 > 129 134 F 0.88288683763166 0.13288683763166 0.59451111713498 18.998 > 129 135 F 0.38288683763166 0.63288683763166 0.59451111713498 18.998 > 129 136 F 0.88288683763166 0.63288683763166 0.59451111713498 18.998 > 129 137 F 0.38288683763166 0.36711316236834 0.09451111713498 18.998 > 137 138 F 0.88288683763166 0.36711316236834 0.09451111713498 18.998 > 137 139 F 0.38288683763166 0.86711316236834 0.09451111713498 18.998 > 137 140 F 0.88288683763166 0.86711316236834 0.09451111713498 18.998 > 137 141 F 0.38288683763166 0.36711316236834 0.59451111713498 18.998 > 137 142 F 0.88288683763166 0.36711316236834 0.59451111713498 18.998 > 137 143 F 0.38288683763166 0.86711316236834 0.59451111713498 18.998 > 137 144 F 0.88288683763166 0.86711316236834 0.59451111713498 18.998 > 137----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9999235 0.0000000 0.0000000 0.0000000 3.9999235 0.0000000 0.0000000 0.0000000 3.6350434-------------------------- Born effective charges -------------------------- 1 Ba 2.6910009 -0.0000000 0.0000000 -0.0000000 2.6910009 0.0000000 -0.0000000 0.0000000 3.4300426 2 Ba 2.6910009 -0.0000000 0.0000000 -0.0000000 2.6910009 0.0000000 -0.0000000 0.0000000 3.4300426 3 Pb 3.6653044 -0.0000000 0.0000000 -0.0000000 3.6653044 0.0000000 -0.0000000 0.0000000 2.8944632 4 Pb 3.6653044 -0.0000000 0.0000000 -0.0000000 3.6653044 0.0000000 -0.0000000 0.0000000 2.8944632 5 Pb 3.4117078 -0.0000000 0.0000000 -0.0000000 3.4117078 0.0000000 -0.0000000 0.0000000 2.9360897 6 Pb 3.4117078 -0.0000000 0.0000000 -0.0000000 3.4117078 0.0000000 -0.0000000 0.0000000 2.9360897 7 Br -1.8796137 -0.0000000 0.0000000 -0.0000000 -1.8796137 0.0000000 -0.0000000 0.0000000 -1.0911900 8 Br -1.8796137 -0.0000000 0.0000000 -0.0000000 -1.8796137 0.0000000 -0.0000000 0.0000000 -1.0911900 9 F -1.2241152 -0.0000000 0.0000000 -0.0000000 -1.2241152 0.0000000 -0.0000000 0.0000000 -2.0993096 10 F -1.6660710 0.6900695 0.1435636 0.6900695 -1.6660710 -0.1435636 0.1326389 -0.1326389 -1.5175240 11 F -1.6660710 0.6900695 0.1435636 0.6900695 -1.6660710 -0.1435636 0.1326389 -0.1326389 -1.5175240 12 F -1.2241152 -0.0000000 0.0000000 -0.0000000 -1.2241152 0.0000000 -0.0000000 0.0000000 -2.0993096 13 F -1.6660710 0.6900695 -0.1435636 0.6900695 -1.6660710 0.1435636 -0.1326389 0.1326389 -1.5175240 14 F -1.6660710 -0.6900695 0.1435636 -0.6900695 -1.6660710 0.1435636 0.1326389 0.1326389 -1.5175240 15 F -1.6660710 -0.6900695 0.1435636 -0.6900695 -1.6660710 0.1435636 0.1326389 0.1326389 -1.5175240 16 F -1.6660710 -0.6900695 -0.1435636 -0.6900695 -1.6660710 -0.1435636 -0.1326389 -0.1326389 -1.5175240 17 F -1.6660710 -0.6900695 -0.1435636 -0.6900695 -1.6660710 -0.1435636 -0.1326389 -0.1326389 -1.5175240 18 F -1.6660710 0.6900695 -0.1435636 0.6900695 -1.6660710 0.1435636 -0.1326389 0.1326389 -1.5175240----------------------------------------------------------------------------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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, 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[ 33, 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[ 49, 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[ 65, 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[ 73, 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: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:56:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:56:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.906987490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.906987490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.627030000000000Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 3 Pb 0.00000000000000 0.50000000000000 0.32664737724445 207.200 4 Pb 0.50000000000000 0.00000000000000 0.67335262275555 207.200 5 Pb 0.50000000000000 0.00000000000000 0.27958598166189 207.200 6 Pb 0.00000000000000 0.50000000000000 0.72041401833811 207.200 7 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 9 F 0.00000000000000 0.50000000000000 0.96073011205062 18.998 10 F 0.26577367526333 0.23422632473667 0.81097776573005 18.998 11 F 0.23422632473667 0.26577367526333 0.18902223426995 18.998 12 F 0.50000000000000 0.00000000000000 0.03926988794938 18.998 13 F 0.73422632473667 0.76577367526333 0.81097776573005 18.998 14 F 0.23422632473667 0.73422632473667 0.18902223426995 18.998 15 F 0.26577367526333 0.76577367526333 0.81097776573005 18.998 16 F 0.73422632473667 0.23422632473667 0.81097776573005 18.998 17 F 0.76577367526333 0.26577367526333 0.18902223426995 18.998 18 F 0.76577367526333 0.73422632473667 0.18902223426995 18.998-------------------------------- supercell ---------------------------------Lattice vectors: a 11.813974979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.813974979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.254059999999999Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 9 10 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 9 11 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 9 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 9 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 9 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 9 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 9 17 Pb 0.00000000000000 0.25000000000000 0.16332368862223 207.200 > 17 18 Pb 0.50000000000000 0.25000000000000 0.16332368862223 207.200 > 17 19 Pb 0.00000000000000 0.75000000000000 0.16332368862223 207.200 > 17 20 Pb 0.50000000000000 0.75000000000000 0.16332368862223 207.200 > 17 21 Pb 0.00000000000000 0.25000000000000 0.66332368862223 207.200 > 17 22 Pb 0.50000000000000 0.25000000000000 0.66332368862223 207.200 > 17 23 Pb 0.00000000000000 0.75000000000000 0.66332368862223 207.200 > 17 24 Pb 0.50000000000000 0.75000000000000 0.66332368862223 207.200 > 17 25 Pb 0.25000000000000 0.00000000000000 0.33667631137777 207.200 > 25 26 Pb 0.75000000000000 0.00000000000000 0.33667631137777 207.200 > 25 27 Pb 0.25000000000000 0.50000000000000 0.33667631137777 207.200 > 25 28 Pb 0.75000000000000 0.50000000000000 0.33667631137777 207.200 > 25 29 Pb 0.25000000000000 0.00000000000000 0.83667631137777 207.200 > 25 30 Pb 0.75000000000000 0.00000000000000 0.83667631137777 207.200 > 25 31 Pb 0.25000000000000 0.50000000000000 0.83667631137777 207.200 > 25 32 Pb 0.75000000000000 0.50000000000000 0.83667631137777 207.200 > 25 33 Pb 0.25000000000000 0.00000000000000 0.13979299083095 207.200 > 33 34 Pb 0.75000000000000 0.00000000000000 0.13979299083095 207.200 > 33 35 Pb 0.25000000000000 0.50000000000000 0.13979299083095 207.200 > 33 36 Pb 0.75000000000000 0.50000000000000 0.13979299083095 207.200 > 33 37 Pb 0.25000000000000 0.00000000000000 0.63979299083095 207.200 > 33 38 Pb 0.75000000000000 0.00000000000000 0.63979299083095 207.200 > 33 39 Pb 0.25000000000000 0.50000000000000 0.63979299083095 207.200 > 33 40 Pb 0.75000000000000 0.50000000000000 0.63979299083095 207.200 > 33 41 Pb 0.00000000000000 0.25000000000000 0.36020700916905 207.200 > 41 42 Pb 0.50000000000000 0.25000000000000 0.36020700916905 207.200 > 41 43 Pb 0.00000000000000 0.75000000000000 0.36020700916905 207.200 > 41 44 Pb 0.50000000000000 0.75000000000000 0.36020700916905 207.200 > 41 45 Pb 0.00000000000000 0.25000000000000 0.86020700916905 207.200 > 41 46 Pb 0.50000000000000 0.25000000000000 0.86020700916905 207.200 > 41 47 Pb 0.00000000000000 0.75000000000000 0.86020700916905 207.200 > 41 48 Pb 0.50000000000000 0.75000000000000 0.86020700916905 207.200 > 41 49 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 49 50 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 49 51 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 49 52 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 49 53 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 49 54 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 49 55 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 49 56 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 49 57 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 57 58 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 57 59 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 57 60 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 57 61 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 57 62 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 57 63 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 57 64 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 57 65 F 0.00000000000000 0.25000000000000 0.48036505602531 18.998 > 65 66 F 0.50000000000000 0.25000000000000 0.48036505602531 18.998 > 65 67 F 0.00000000000000 0.75000000000000 0.48036505602531 18.998 > 65 68 F 0.50000000000000 0.75000000000000 0.48036505602531 18.998 > 65 69 F 0.00000000000000 0.25000000000000 0.98036505602531 18.998 > 65 70 F 0.50000000000000 0.25000000000000 0.98036505602531 18.998 > 65 71 F 0.00000000000000 0.75000000000000 0.98036505602531 18.998 > 65 72 F 0.50000000000000 0.75000000000000 0.98036505602531 18.998 > 65 73 F 0.13288683763166 0.11711316236834 0.40548888286502 18.998 > 73 74 F 0.63288683763166 0.11711316236834 0.40548888286502 18.998 > 73 75 F 0.13288683763166 0.61711316236834 0.40548888286502 18.998 > 73 76 F 0.63288683763166 0.61711316236834 0.40548888286502 18.998 > 73 77 F 0.13288683763166 0.11711316236834 0.90548888286502 18.998 > 73 78 F 0.63288683763166 0.11711316236834 0.90548888286502 18.998 > 73 79 F 0.13288683763166 0.61711316236834 0.90548888286502 18.998 > 73 80 F 0.63288683763166 0.61711316236834 0.90548888286502 18.998 > 73 81 F 0.11711316236834 0.13288683763166 0.09451111713498 18.998 > 81 82 F 0.61711316236834 0.13288683763166 0.09451111713498 18.998 > 81 83 F 0.11711316236834 0.63288683763166 0.09451111713498 18.998 > 81 84 F 0.61711316236834 0.63288683763166 0.09451111713498 18.998 > 81 85 F 0.11711316236834 0.13288683763166 0.59451111713498 18.998 > 81 86 F 0.61711316236834 0.13288683763166 0.59451111713498 18.998 > 81 87 F 0.11711316236834 0.63288683763166 0.59451111713498 18.998 > 81 88 F 0.61711316236834 0.63288683763166 0.59451111713498 18.998 > 81 89 F 0.25000000000000 0.00000000000000 0.01963494397469 18.998 > 89 90 F 0.75000000000000 0.00000000000000 0.01963494397469 18.998 > 89 91 F 0.25000000000000 0.50000000000000 0.01963494397469 18.998 > 89 92 F 0.75000000000000 0.50000000000000 0.01963494397469 18.998 > 89 93 F 0.25000000000000 0.00000000000000 0.51963494397469 18.998 > 89 94 F 0.75000000000000 0.00000000000000 0.51963494397469 18.998 > 89 95 F 0.25000000000000 0.50000000000000 0.51963494397469 18.998 > 89 96 F 0.75000000000000 0.50000000000000 0.51963494397469 18.998 > 89 97 F 0.36711316236834 0.38288683763166 0.40548888286502 18.998 > 97 98 F 0.86711316236834 0.38288683763166 0.40548888286502 18.998 > 97 99 F 0.36711316236834 0.88288683763166 0.40548888286502 18.998 > 97 100 F 0.86711316236834 0.88288683763166 0.40548888286502 18.998 > 97 101 F 0.36711316236834 0.38288683763166 0.90548888286502 18.998 > 97 102 F 0.86711316236834 0.38288683763166 0.90548888286502 18.998 > 97 103 F 0.36711316236834 0.88288683763166 0.90548888286502 18.998 > 97 104 F 0.86711316236834 0.88288683763166 0.90548888286502 18.998 > 97 105 F 0.11711316236834 0.36711316236834 0.09451111713498 18.998 > 105 106 F 0.61711316236834 0.36711316236834 0.09451111713498 18.998 > 105 107 F 0.11711316236834 0.86711316236834 0.09451111713498 18.998 > 105 108 F 0.61711316236834 0.86711316236834 0.09451111713498 18.998 > 105 109 F 0.11711316236834 0.36711316236834 0.59451111713498 18.998 > 105 110 F 0.61711316236834 0.36711316236834 0.59451111713498 18.998 > 105 111 F 0.11711316236834 0.86711316236834 0.59451111713498 18.998 > 105 112 F 0.61711316236834 0.86711316236834 0.59451111713498 18.998 > 105 113 F 0.13288683763166 0.38288683763166 0.40548888286502 18.998 > 113 114 F 0.63288683763166 0.38288683763166 0.40548888286502 18.998 > 113 115 F 0.13288683763166 0.88288683763166 0.40548888286502 18.998 > 113 116 F 0.63288683763166 0.88288683763166 0.40548888286502 18.998 > 113 117 F 0.13288683763166 0.38288683763166 0.90548888286502 18.998 > 113 118 F 0.63288683763166 0.38288683763166 0.90548888286502 18.998 > 113 119 F 0.13288683763166 0.88288683763166 0.90548888286502 18.998 > 113 120 F 0.63288683763166 0.88288683763166 0.90548888286502 18.998 > 113 121 F 0.36711316236834 0.11711316236834 0.40548888286502 18.998 > 121 122 F 0.86711316236834 0.11711316236834 0.40548888286502 18.998 > 121 123 F 0.36711316236834 0.61711316236834 0.40548888286502 18.998 > 121 124 F 0.86711316236834 0.61711316236834 0.40548888286502 18.998 > 121 125 F 0.36711316236834 0.11711316236834 0.90548888286502 18.998 > 121 126 F 0.86711316236834 0.11711316236834 0.90548888286502 18.998 > 121 127 F 0.36711316236834 0.61711316236834 0.90548888286502 18.998 > 121 128 F 0.86711316236834 0.61711316236834 0.90548888286502 18.998 > 121 129 F 0.38288683763166 0.13288683763166 0.09451111713498 18.998 > 129 130 F 0.88288683763166 0.13288683763166 0.09451111713498 18.998 > 129 131 F 0.38288683763166 0.63288683763166 0.09451111713498 18.998 > 129 132 F 0.88288683763166 0.63288683763166 0.09451111713498 18.998 > 129 133 F 0.38288683763166 0.13288683763166 0.59451111713498 18.998 > 129 134 F 0.88288683763166 0.13288683763166 0.59451111713498 18.998 > 129 135 F 0.38288683763166 0.63288683763166 0.59451111713498 18.998 > 129 136 F 0.88288683763166 0.63288683763166 0.59451111713498 18.998 > 129 137 F 0.38288683763166 0.36711316236834 0.09451111713498 18.998 > 137 138 F 0.88288683763166 0.36711316236834 0.09451111713498 18.998 > 137 139 F 0.38288683763166 0.86711316236834 0.09451111713498 18.998 > 137 140 F 0.88288683763166 0.86711316236834 0.09451111713498 18.998 > 137 141 F 0.38288683763166 0.36711316236834 0.59451111713498 18.998 > 137 142 F 0.88288683763166 0.36711316236834 0.59451111713498 18.998 > 137 143 F 0.38288683763166 0.86711316236834 0.59451111713498 18.998 > 137 144 F 0.88288683763166 0.86711316236834 0.59451111713498 18.998 > 137----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.9999235 0.0000000 0.0000000 0.0000000 3.9999235 0.0000000 0.0000000 0.0000000 3.6350434-------------------------- Born effective charges -------------------------- 1 Ba 2.6910009 -0.0000000 0.0000000 -0.0000000 2.6910009 0.0000000 -0.0000000 0.0000000 3.4300426 2 Ba 2.6910009 -0.0000000 0.0000000 -0.0000000 2.6910009 0.0000000 -0.0000000 0.0000000 3.4300426 3 Pb 3.6653044 -0.0000000 0.0000000 -0.0000000 3.6653044 0.0000000 -0.0000000 0.0000000 2.8944632 4 Pb 3.6653044 -0.0000000 0.0000000 -0.0000000 3.6653044 0.0000000 -0.0000000 0.0000000 2.8944632 5 Pb 3.4117078 -0.0000000 0.0000000 -0.0000000 3.4117078 0.0000000 -0.0000000 0.0000000 2.9360897 6 Pb 3.4117078 -0.0000000 0.0000000 -0.0000000 3.4117078 0.0000000 -0.0000000 0.0000000 2.9360897 7 Br -1.8796137 -0.0000000 0.0000000 -0.0000000 -1.8796137 0.0000000 -0.0000000 0.0000000 -1.0911900 8 Br -1.8796137 -0.0000000 0.0000000 -0.0000000 -1.8796137 0.0000000 -0.0000000 0.0000000 -1.0911900 9 F -1.2241152 -0.0000000 0.0000000 -0.0000000 -1.2241152 0.0000000 -0.0000000 0.0000000 -2.0993096 10 F -1.6660710 0.6900695 0.1435636 0.6900695 -1.6660710 -0.1435636 0.1326389 -0.1326389 -1.5175240 11 F -1.6660710 0.6900695 0.1435636 0.6900695 -1.6660710 -0.1435636 0.1326389 -0.1326389 -1.5175240 12 F -1.2241152 -0.0000000 0.0000000 -0.0000000 -1.2241152 0.0000000 -0.0000000 0.0000000 -2.0993096 13 F -1.6660710 0.6900695 -0.1435636 0.6900695 -1.6660710 0.1435636 -0.1326389 0.1326389 -1.5175240 14 F -1.6660710 -0.6900695 0.1435636 -0.6900695 -1.6660710 0.1435636 0.1326389 0.1326389 -1.5175240 15 F -1.6660710 -0.6900695 0.1435636 -0.6900695 -1.6660710 0.1435636 0.1326389 0.1326389 -1.5175240 16 F -1.6660710 -0.6900695 -0.1435636 -0.6900695 -1.6660710 -0.1435636 -0.1326389 -0.1326389 -1.5175240 17 F -1.6660710 -0.6900695 -0.1435636 -0.6900695 -1.6660710 -0.1435636 -0.1326389 -0.1326389 -1.5175240 18 F -1.6660710 0.6900695 -0.1435636 0.6900695 -1.6660710 0.1435636 -0.1326389 0.1326389 -1.5175240----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating 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: 0.60, Number of G-points: 303, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/45) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.114 ( 0.000 -0.000 0.000) 0.000 1.114 ( 0.000 0.000 -0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.726 ( -0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.982 ( -0.000 0.000 -0.000) 0.000 1.982 ( 0.000 0.000 -0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 -0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.511 ( -0.000 0.000 -0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.750 ( -0.000 0.000 0.000) 0.000 2.761 ( 0.000 -0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 3.221 ( -0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.666 ( -0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 -0.000) 0.000 4.260 ( 0.000 0.000 -0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 -0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.266 ( -0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 6.574 ( -0.000 0.000 0.000) 0.000 6.604 ( 0.000 -0.000 -0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 -0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 -0.000 0.000) 0.000 7.426 ( -0.000 0.000 0.000) 0.000 8.183 ( 0.000 0.000 -0.000) 0.000 8.471 ( -0.000 0.000 0.000) 0.000 8.537 ( -0.000 0.000 0.000) 0.000 9.228 ( -0.000 0.000 0.000) 0.000 9.304 ( -0.000 0.000 0.000) 0.000 9.304 ( 0.000 0.000 -0.000) 0.000 9.379 ( -0.000 0.000 -0.000) 0.000 9.379 ( -0.000 0.000 -0.000) 0.000 10.429 ( -0.000 0.000 0.000) 0.000 11.278 ( -0.000 0.000 0.000) 0.000 11.433 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/45) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.330 ( 15.709 0.000 0.000) 15.709 0.460 ( 21.319 0.000 0.000) 21.319 0.663 ( 29.691 0.000 0.000) 29.691 1.182 ( 5.520 0.000 0.000) 5.520 1.207 ( 8.239 0.000 0.000) 8.239 1.609 ( 2.169 0.000 0.000) 2.169 1.732 ( 0.542 0.000 0.000) 0.542 1.748 ( 1.590 0.000 0.000) 1.590 1.952 ( -1.525 0.000 0.000) 1.525 2.002 ( 1.628 0.000 0.000) 1.628 2.019 ( -1.121 0.000 0.000) 1.121 2.046 ( 5.856 0.000 0.000) 5.856 2.089 ( -4.981 0.000 0.000) 4.981 2.094 ( -0.922 0.000 0.000) 0.922 2.115 ( 1.067 0.000 0.000) 1.067 2.263 ( -1.828 0.000 0.000) 1.828 2.522 ( -10.269 0.000 0.000) 10.269 2.555 ( -1.471 0.000 0.000) 1.471 2.593 ( 5.175 0.000 0.000) 5.175 2.706 ( -4.850 0.000 0.000) 4.850 3.035 ( 10.736 0.000 0.000) 10.736 3.237 ( -4.573 0.000 0.000) 4.573 3.322 ( 8.953 0.000 0.000) 8.953 3.348 ( 4.612 0.000 0.000) 4.612 3.741 ( 6.590 0.000 0.000) 6.590 4.051 ( -1.767 0.000 0.000) 1.767 4.065 ( 1.928 0.000 0.000) 1.928 4.189 ( 2.133 0.000 0.000) 2.133 4.281 ( 1.964 0.000 0.000) 1.964 4.846 ( 6.137 0.000 0.000) 6.137 5.064 ( -1.943 0.000 0.000) 1.943 5.245 ( -1.949 0.000 0.000) 1.949 5.358 ( 8.313 0.000 0.000) 8.313 6.445 ( -2.657 0.000 0.000) 2.657 6.461 ( -10.223 0.000 0.000) 10.223 6.466 ( -11.040 0.000 0.000) 11.040 6.909 ( 0.643 0.000 0.000) 0.643 7.005 ( -12.520 0.000 0.000) 12.520 7.056 ( -5.939 0.000 0.000) 5.939 7.146 ( -5.236 0.000 0.000) 5.236 7.343 ( -4.046 0.000 0.000) 4.046 7.388 ( -2.463 0.000 0.000) 2.463 7.511 ( 6.957 0.000 0.000) 6.957 8.214 ( 3.391 0.000 0.000) 3.391 8.575 ( 8.732 0.000 0.000) 8.732 8.597 ( 5.385 0.000 0.000) 5.385 9.100 ( -3.661 0.000 0.000) 3.661 9.296 ( -0.807 0.000 0.000) 0.807 9.376 ( -0.352 0.000 0.000) 0.352 9.601 ( 18.320 0.000 0.000) 18.320 10.334 ( -8.597 0.000 0.000) 8.597 10.875 ( -1.457 0.000 0.000) 1.457 11.247 ( -2.939 0.000 0.000) 2.939 11.388 ( -4.133 0.000 0.000) 4.133======================= Grid point 2 (3/45) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.668 ( 16.374 0.000 0.000) 16.374 0.892 ( 19.149 0.000 0.000) 19.149 1.216 ( 21.405 0.000 0.000) 21.405 1.299 ( 4.517 0.000 0.000) 4.517 1.426 ( 11.274 0.000 0.000) 11.274 1.674 ( 3.866 0.000 0.000) 3.866 1.748 ( 1.098 0.000 0.000) 1.098 1.789 ( 2.808 0.000 0.000) 2.808 1.895 ( -4.153 0.000 0.000) 4.153 1.967 ( -5.186 0.000 0.000) 5.186 1.978 ( -2.493 0.000 0.000) 2.493 2.014 ( -4.040 0.000 0.000) 4.040 2.063 ( -2.013 0.000 0.000) 2.013 2.130 ( -0.339 0.000 0.000) 0.339 2.170 ( -5.277 0.000 0.000) 5.277 2.212 ( 9.305 0.000 0.000) 9.305 2.359 ( -2.283 0.000 0.000) 2.283 2.547 ( 0.730 0.000 0.000) 0.730 2.567 ( -8.140 0.000 0.000) 8.140 2.766 ( 9.532 0.000 0.000) 9.532 3.099 ( -8.275 0.000 0.000) 8.275 3.253 ( 9.819 0.000 0.000) 9.819 3.415 ( 0.458 0.000 0.000) 0.458 3.568 ( 13.475 0.000 0.000) 13.475 3.903 ( 7.357 0.000 0.000) 7.357 3.940 ( -7.038 0.000 0.000) 7.038 4.143 ( 5.789 0.000 0.000) 5.789 4.336 ( 2.914 0.000 0.000) 2.914 4.372 ( 14.232 0.000 0.000) 14.232 5.009 ( -2.984 0.000 0.000) 2.984 5.012 ( 8.620 0.000 0.000) 8.620 5.182 ( -4.100 0.000 0.000) 4.100 5.594 ( 13.354 0.000 0.000) 13.354 6.185 ( -14.408 0.000 0.000) 14.408 6.201 ( -13.003 0.000 0.000) 13.003 6.377 ( -3.693 0.000 0.000) 3.693 6.769 ( -9.112 0.000 0.000) 9.112 6.888 ( -9.290 0.000 0.000) 9.290 6.892 ( -1.902 0.000 0.000) 1.902 7.023 ( -5.902 0.000 0.000) 5.902 7.214 ( -8.111 0.000 0.000) 8.111 7.235 ( -10.340 0.000 0.000) 10.340 7.700 ( 10.277 0.000 0.000) 10.277 8.293 ( 2.344 0.000 0.000) 2.344 8.744 ( 7.961 0.000 0.000) 7.961 8.790 ( 10.603 0.000 0.000) 10.603 9.097 ( 3.560 0.000 0.000) 3.560 9.268 ( -1.947 0.000 0.000) 1.947 9.358 ( -1.457 0.000 0.000) 1.457 10.001 ( 18.535 0.000 0.000) 18.535 10.092 ( -13.579 0.000 0.000) 13.579 10.841 ( -1.633 0.000 0.000) 1.633 11.157 ( -5.392 0.000 0.000) 5.392 11.271 ( -6.471 0.000 0.000) 6.471======================= Grid point 3 (4/45) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 17.270 0.000 0.000) 17.270 1.255 ( 14.812 0.000 0.000) 14.812 1.367 ( 2.663 0.000 0.000) 2.663 1.492 ( 2.797 0.000 0.000) 2.797 1.587 ( 1.185 0.000 0.000) 1.185 1.754 ( -15.188 0.000 0.000) 15.188 1.768 ( 5.015 0.000 0.000) 5.015 1.831 ( 8.203 0.000 0.000) 8.203 1.856 ( 1.828 0.000 0.000) 1.828 1.856 ( 1.845 0.000 0.000) 1.845 1.891 ( -2.440 0.000 0.000) 2.440 1.952 ( 1.863 0.000 0.000) 1.863 2.008 ( -2.863 0.000 0.000) 2.863 2.086 ( -3.779 0.000 0.000) 3.779 2.124 ( -2.225 0.000 0.000) 2.225 2.343 ( -8.010 0.000 0.000) 8.010 2.404 ( 5.367 0.000 0.000) 5.367 2.448 ( 7.806 0.000 0.000) 7.806 2.562 ( -0.090 0.000 0.000) 0.090 2.898 ( -10.471 0.000 0.000) 10.471 2.973 ( 9.880 0.000 0.000) 9.880 3.351 ( -6.202 0.000 0.000) 6.202 3.451 ( 8.890 0.000 0.000) 8.890 3.787 ( -7.273 0.000 0.000) 7.273 3.851 ( 11.997 0.000 0.000) 11.997 4.017 ( 3.224 0.000 0.000) 3.224 4.298 ( 7.549 0.000 0.000) 7.549 4.392 ( 2.064 0.000 0.000) 2.064 4.736 ( 18.493 0.000 0.000) 18.493 4.953 ( -1.798 0.000 0.000) 1.798 5.072 ( -6.043 0.000 0.000) 6.043 5.153 ( 2.882 0.000 0.000) 2.882 5.893 ( 14.069 0.000 0.000) 14.069 5.916 ( -9.515 0.000 0.000) 9.515 5.951 ( -9.754 0.000 0.000) 9.754 6.287 ( -4.955 0.000 0.000) 4.955 6.629 ( -4.029 0.000 0.000) 4.029 6.700 ( -7.462 0.000 0.000) 7.462 6.851 ( -1.475 0.000 0.000) 1.475 6.911 ( -4.385 0.000 0.000) 4.385 7.014 ( -9.210 0.000 0.000) 9.210 7.022 ( -8.939 0.000 0.000) 8.939 7.925 ( 10.613 0.000 0.000) 10.613 8.273 ( -4.188 0.000 0.000) 4.188 8.913 ( 7.544 0.000 0.000) 7.544 8.992 ( 7.687 0.000 0.000) 7.687 9.216 ( -2.550 0.000 0.000) 2.550 9.246 ( 9.944 0.000 0.000) 9.944 9.309 ( -3.338 0.000 0.000) 3.338 9.789 ( -14.504 0.000 0.000) 14.504 10.362 ( 15.295 0.000 0.000) 15.295 10.795 ( -3.698 0.000 0.000) 3.698 11.044 ( -4.072 0.000 0.000) 4.072 11.133 ( -6.135 0.000 0.000) 6.135======================= Grid point 4 (5/45) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( -16.513 0.000 0.000) 16.513 1.392 ( 16.513 0.000 0.000) 16.513 1.443 ( -5.336 0.000 0.000) 5.336 1.443 ( 5.336 0.000 0.000) 5.336 1.502 ( -8.181 0.000 0.000) 8.181 1.502 ( 8.181 0.000 0.000) 8.181 1.860 ( -0.383 0.000 0.000) 0.383 1.860 ( 0.383 0.000 0.000) 0.383 1.877 ( -4.681 0.000 0.000) 4.681 1.877 ( 4.681 0.000 0.000) 4.681 1.976 ( -6.294 0.000 0.000) 6.294 1.976 ( 6.294 0.000 0.000) 6.294 2.045 ( -4.860 0.000 0.000) 4.860 2.045 ( 4.860 0.000 0.000) 4.860 2.107 ( -11.675 0.000 0.000) 11.675 2.107 ( 11.675 0.000 0.000) 11.675 2.519 ( -4.187 0.000 0.000) 4.187 2.519 ( 4.187 0.000 0.000) 4.187 2.668 ( -10.974 0.000 0.000) 10.974 2.668 ( 10.974 0.000 0.000) 10.974 3.179 ( -9.359 0.000 0.000) 9.359 3.179 ( 9.359 0.000 0.000) 9.359 3.628 ( -7.890 0.000 0.000) 7.890 3.628 ( 7.890 0.000 0.000) 7.890 4.022 ( -3.531 0.000 0.000) 3.531 4.022 ( 3.531 0.000 0.000) 3.531 4.404 ( -1.767 0.000 0.000) 1.767 4.404 ( 1.767 0.000 0.000) 1.767 4.961 ( -3.182 0.000 0.000) 3.182 4.961 ( 3.182 0.000 0.000) 3.182 5.070 ( -11.020 0.000 0.000) 11.020 5.070 ( 11.020 0.000 0.000) 11.020 5.826 ( -1.244 0.000 0.000) 1.244 5.826 ( 1.244 0.000 0.000) 1.244 6.147 ( -9.127 0.000 0.000) 9.127 6.147 ( 9.127 0.000 0.000) 9.127 6.602 ( -1.591 0.000 0.000) 1.591 6.602 ( 1.591 0.000 0.000) 1.591 6.848 ( -1.404 0.000 0.000) 1.404 6.848 ( 1.404 0.000 0.000) 1.404 6.907 ( -0.314 0.000 0.000) 0.314 6.907 ( 0.314 0.000 0.000) 0.314 8.133 ( -8.622 0.000 0.000) 8.622 8.133 ( 8.622 0.000 0.000) 8.622 9.042 ( -3.692 0.000 0.000) 3.692 9.042 ( 3.692 0.000 0.000) 3.692 9.223 ( -3.933 0.000 0.000) 3.933 9.223 ( 3.933 0.000 0.000) 3.933 9.494 ( -13.116 0.000 0.000) 13.116 9.494 ( 13.116 0.000 0.000) 13.116 10.641 ( -10.756 0.000 0.000) 10.756 10.641 ( 10.756 0.000 0.000) 10.756 11.032 ( -2.816 0.000 0.000) 2.816 11.032 ( 2.816 0.000 0.000) 2.816======================= Grid point 10 (6/45) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.455 ( 10.150 10.150 0.000) 14.354 0.476 ( 11.627 11.627 0.000) 16.443 1.017 ( 21.594 21.594 0.000) 30.539 1.152 ( 1.720 1.720 0.000) 2.432 1.354 ( 8.576 8.576 0.000) 12.129 1.616 ( 1.525 1.525 0.000) 2.157 1.719 ( -0.021 -0.021 0.000) 0.030 1.786 ( 2.265 2.265 0.000) 3.203 1.940 ( -1.591 -1.591 0.000) 2.249 1.977 ( -0.753 -0.753 0.000) 1.065 2.006 ( -1.266 -1.266 0.000) 1.791 2.019 ( -3.332 -3.332 0.000) 4.713 2.077 ( -1.199 -1.199 0.000) 1.696 2.136 ( 1.352 1.352 0.000) 1.912 2.141 ( 3.154 3.154 0.000) 4.461 2.273 ( 1.029 1.029 0.000) 1.455 2.397 ( -8.210 -8.210 0.000) 11.611 2.485 ( -5.312 -5.312 0.000) 7.513 2.682 ( 6.815 6.815 0.000) 9.638 2.728 ( -2.836 -2.836 0.000) 4.011 3.089 ( 7.381 7.381 0.000) 10.438 3.304 ( 0.518 0.518 0.000) 0.733 3.333 ( 2.673 2.673 0.000) 3.781 3.413 ( 8.039 8.039 0.000) 11.369 3.804 ( 4.936 4.936 0.000) 6.980 3.963 ( -2.409 -2.409 0.000) 3.406 4.056 ( -3.937 -3.937 0.000) 5.567 4.305 ( 9.479 9.479 0.000) 13.405 4.310 ( 2.344 2.344 0.000) 3.315 4.782 ( -0.708 -0.708 0.000) 1.002 5.155 ( 2.967 2.967 0.000) 4.195 5.305 ( 1.834 1.834 0.000) 2.594 5.372 ( 4.733 4.733 0.000) 6.693 6.245 ( -8.301 -8.301 0.000) 11.740 6.311 ( -11.720 -11.720 0.000) 16.575 6.571 ( -1.436 -1.436 0.000) 2.031 6.879 ( -2.563 -2.563 0.000) 3.624 6.982 ( -2.788 -2.788 0.000) 3.943 7.060 ( -2.773 -2.773 0.000) 3.922 7.126 ( -3.784 -3.784 0.000) 5.351 7.194 ( -5.892 -5.892 0.000) 8.333 7.320 ( -5.194 -5.194 0.000) 7.345 7.600 ( 7.262 7.262 0.000) 10.270 8.216 ( 1.279 1.279 0.000) 1.808 8.649 ( 6.088 6.088 0.000) 8.609 8.660 ( 3.841 3.841 0.000) 5.431 9.015 ( -4.101 -4.101 0.000) 5.799 9.374 ( -0.235 -0.235 0.000) 0.332 9.376 ( 3.215 3.215 0.000) 4.547 9.744 ( 12.925 12.925 0.000) 18.278 10.258 ( -6.949 -6.949 0.000) 9.827 10.847 ( -2.291 -2.291 0.000) 3.240 11.213 ( -3.176 -3.176 0.000) 4.491 11.337 ( -4.598 -4.598 0.000) 6.503======================= Grid point 11 (7/45) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.760 ( 14.594 7.980 0.000) 16.633 0.787 ( 17.827 -3.432 0.000) 18.154 1.236 ( 4.871 -2.012 0.000) 5.270 1.434 ( 15.926 14.110 0.000) 21.277 1.532 ( 8.021 5.984 0.000) 10.007 1.675 ( 3.870 0.692 0.000) 3.932 1.727 ( 0.527 -0.367 0.000) 0.642 1.846 ( 3.750 3.792 0.000) 5.333 1.888 ( -6.034 -2.208 0.000) 6.425 1.922 ( -1.455 -3.111 0.000) 3.435 1.964 ( -2.539 -1.322 0.000) 2.863 1.970 ( -1.130 -3.542 0.000) 3.718 2.043 ( -2.117 -1.404 0.000) 2.540 2.116 ( -7.932 -0.197 0.000) 7.934 2.155 ( -0.054 1.531 0.000) 1.532 2.252 ( -1.250 -3.237 0.000) 3.470 2.373 ( 7.139 4.353 0.000) 8.362 2.383 ( -3.614 -11.890 0.000) 12.428 2.558 ( -8.419 -1.930 0.000) 8.637 2.910 ( 10.648 12.113 0.000) 16.127 3.225 ( -5.405 7.406 0.000) 9.169 3.276 ( 9.147 2.991 0.000) 9.624 3.414 ( 1.131 0.746 0.000) 1.355 3.638 ( 12.566 5.996 0.000) 13.923 3.857 ( -0.842 -4.062 0.000) 4.148 3.957 ( -1.703 -1.846 0.000) 2.511 4.055 ( 8.785 0.257 0.000) 8.789 4.368 ( 2.744 2.931 0.000) 4.015 4.538 ( 11.864 10.534 0.000) 15.866 4.804 ( 1.413 -9.817 0.000) 9.918 5.186 ( 0.846 6.699 0.000) 6.752 5.263 ( -4.152 6.959 0.000) 8.103 5.584 ( 12.470 -1.277 0.000) 12.535 6.057 ( -10.616 -8.585 0.000) 13.653 6.068 ( -8.858 -9.080 0.000) 12.685 6.470 ( -6.137 4.667 0.000) 7.710 6.805 ( -4.232 -4.048 0.000) 5.856 6.875 ( -7.345 6.302 0.000) 9.678 6.917 ( -7.344 0.555 0.000) 7.365 6.996 ( -5.990 -2.317 0.000) 6.422 7.160 ( -1.499 -4.996 0.000) 5.216 7.184 ( -8.021 -3.955 0.000) 8.943 7.779 ( 9.257 7.037 0.000) 11.629 8.276 ( 3.149 -1.242 0.000) 3.385 8.742 ( 3.936 -0.541 0.000) 3.973 8.779 ( 4.856 -2.097 0.000) 5.289 8.988 ( 2.284 -3.142 0.000) 3.885 9.360 ( -1.223 0.131 0.000) 1.230 9.421 ( 1.832 8.045 0.000) 8.251 10.062 ( -10.896 -2.907 0.000) 11.277 10.066 ( 15.895 6.080 0.000) 17.018 10.795 ( -2.256 -3.940 0.000) 4.540 11.115 ( -5.942 -3.811 0.000) 7.059 11.208 ( -7.222 -5.818 0.000) 9.274======================= Grid point 12 (8/45) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 15.775 5.237 0.000) 16.621 1.136 ( 13.950 -6.619 0.000) 15.440 1.310 ( 2.146 -2.821 0.000) 3.544 1.595 ( -0.961 4.688 0.000) 4.786 1.657 ( 0.338 4.504 0.000) 4.517 1.737 ( -4.875 0.011 0.000) 4.875 1.773 ( 6.631 -2.898 0.000) 7.237 1.814 ( -5.243 1.687 0.000) 5.508 1.860 ( 5.234 1.322 0.000) 5.398 1.886 ( -1.850 -0.454 0.000) 1.904 1.899 ( -1.121 -0.185 0.000) 1.136 1.962 ( 4.438 1.845 0.000) 4.806 1.982 ( -3.196 -1.505 0.000) 3.532 2.058 ( 0.918 -5.959 0.000) 6.029 2.122 ( -2.835 2.380 0.000) 3.701 2.238 ( -0.771 -4.925 0.000) 4.985 2.330 ( -1.985 -14.469 0.000) 14.605 2.330 ( -9.234 -2.945 0.000) 9.693 2.623 ( 12.115 8.596 0.000) 14.855 3.083 ( -8.064 9.299 0.000) 12.308 3.113 ( 8.236 11.981 0.000) 14.539 3.372 ( -4.254 3.177 0.000) 5.310 3.461 ( 8.297 1.372 0.000) 8.409 3.768 ( -6.045 -1.291 0.000) 6.181 3.908 ( 11.643 4.813 0.000) 12.599 4.008 ( 4.381 -3.379 0.000) 5.532 4.264 ( 9.257 1.035 0.000) 9.314 4.408 ( 0.739 1.301 0.000) 1.496 4.764 ( 7.863 1.148 0.000) 7.946 4.817 ( 0.029 -11.622 0.000) 11.623 5.156 ( -4.584 6.875 0.000) 8.263 5.194 ( -0.733 3.496 0.000) 3.572 5.778 ( 1.323 -7.763 0.000) 7.874 5.886 ( -7.445 -5.752 0.000) 9.408 5.979 ( 7.517 4.135 0.000) 8.579 6.348 ( -5.538 4.986 0.000) 7.452 6.713 ( -4.218 2.065 0.000) 4.697 6.721 ( -5.730 6.198 0.000) 8.440 6.803 ( -2.499 -3.210 0.000) 4.068 6.909 ( -2.793 0.083 0.000) 2.794 7.003 ( -7.646 0.056 0.000) 7.646 7.079 ( -5.801 3.096 0.000) 6.576 7.982 ( 9.687 5.228 0.000) 11.008 8.289 ( -2.612 1.187 0.000) 2.869 8.821 ( 3.275 -7.425 0.000) 8.115 8.846 ( 2.115 -12.294 0.000) 12.474 9.097 ( 6.622 -0.077 0.000) 6.623 9.316 ( -3.081 0.652 0.000) 3.149 9.480 ( 4.262 9.925 0.000) 10.801 9.824 ( -11.075 2.357 0.000) 11.323 10.382 ( 13.609 1.904 0.000) 13.741 10.754 ( -2.401 -3.961 0.000) 4.632 10.981 ( -5.686 -5.437 0.000) 7.867 11.053 ( -6.813 -7.272 0.000) 9.965======================= Grid point 13 (9/45) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( -1.106 -5.530 0.000) 5.639 1.310 ( 1.106 -5.530 0.000) 5.639 1.440 ( -15.272 2.956 0.000) 15.556 1.440 ( 15.272 2.956 0.000) 15.556 1.593 ( -3.237 3.233 0.000) 4.575 1.593 ( 3.237 3.233 0.000) 4.575 1.857 ( -0.659 -0.399 0.000) 0.770 1.857 ( 0.659 -0.399 0.000) 0.770 1.881 ( -4.770 0.229 0.000) 4.775 1.881 ( 4.770 0.229 0.000) 4.775 1.955 ( -1.236 -2.613 0.000) 2.890 1.955 ( 1.236 -2.613 0.000) 2.890 2.043 ( -0.681 0.111 0.000) 0.690 2.043 ( 0.681 0.111 0.000) 0.690 2.112 ( -6.596 -0.510 0.000) 6.616 2.112 ( 6.596 -0.510 0.000) 6.616 2.284 ( -2.146 -10.657 0.000) 10.870 2.284 ( 2.146 -10.657 0.000) 10.870 2.879 ( -11.244 9.352 0.000) 14.625 2.879 ( 11.244 9.352 0.000) 14.625 3.261 ( -6.007 8.132 0.000) 10.110 3.261 ( 6.007 8.132 0.000) 10.110 3.626 ( -7.260 0.166 0.000) 7.262 3.626 ( 7.260 0.166 0.000) 7.262 4.058 ( -1.466 2.000 0.000) 2.480 4.058 ( 1.466 2.000 0.000) 2.480 4.394 ( -2.612 -0.295 0.000) 2.628 4.394 ( 2.612 -0.295 0.000) 2.628 4.823 ( -0.587 -9.287 0.000) 9.305 4.823 ( 0.587 -9.287 0.000) 9.305 5.145 ( -2.941 4.291 0.000) 5.202 5.145 ( 2.941 4.291 0.000) 5.202 5.783 ( -2.029 -3.858 0.000) 4.359 5.783 ( 2.029 -3.858 0.000) 4.359 6.199 ( -9.415 4.701 0.000) 10.523 6.199 ( 9.415 4.701 0.000) 10.523 6.659 ( -0.025 3.764 0.000) 3.764 6.659 ( 0.025 3.764 0.000) 3.764 6.823 ( -4.009 -0.742 0.000) 4.077 6.823 ( 4.009 -0.742 0.000) 4.077 6.964 ( -3.527 4.720 0.000) 5.892 6.964 ( 3.527 4.720 0.000) 5.892 8.173 ( -7.823 3.521 0.000) 8.578 8.173 ( 7.823 3.521 0.000) 8.578 8.865 ( -0.614 -12.989 0.000) 13.004 8.865 ( 0.614 -12.989 0.000) 13.004 9.227 ( -5.299 0.810 0.000) 5.361 9.227 ( 5.299 0.810 0.000) 5.361 9.614 ( -8.392 7.509 0.000) 11.260 9.614 ( 8.392 7.509 0.000) 11.260 10.631 ( -9.521 -0.819 0.000) 9.556 10.631 ( 9.521 -0.819 0.000) 9.556 10.945 ( -2.639 -7.931 0.000) 8.358 10.945 ( 2.639 -7.931 0.000) 8.358======================= Grid point 20 (10/45) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( 7.956 7.956 0.000) 11.252 0.973 ( 11.579 11.579 0.000) 16.376 1.252 ( 2.822 2.822 0.000) 3.991 1.636 ( 4.310 4.310 0.000) 6.096 1.669 ( 4.265 4.265 0.000) 6.031 1.710 ( 2.480 2.480 0.000) 3.508 1.737 ( 0.679 0.679 0.000) 0.960 1.817 ( -0.546 -0.546 0.000) 0.772 1.861 ( -1.995 -1.995 0.000) 2.821 1.910 ( -1.810 -1.810 0.000) 2.560 1.916 ( -2.244 -2.244 0.000) 3.174 1.926 ( 0.313 0.313 0.000) 0.443 2.011 ( -1.788 -1.788 0.000) 2.528 2.090 ( -5.749 -5.749 0.000) 8.131 2.153 ( -4.756 -4.756 0.000) 6.726 2.174 ( -0.231 -0.231 0.000) 0.326 2.185 ( -1.282 -1.282 0.000) 1.813 2.394 ( -6.331 -6.331 0.000) 8.954 2.587 ( 8.644 8.644 0.000) 12.224 3.197 ( 13.173 13.173 0.000) 18.629 3.255 ( -3.789 -3.789 0.000) 5.359 3.378 ( 5.988 5.988 0.000) 8.468 3.491 ( 4.107 4.107 0.000) 5.808 3.790 ( -0.733 -0.733 0.000) 1.036 3.804 ( 9.605 9.605 0.000) 13.583 3.866 ( -3.891 -3.891 0.000) 5.503 4.191 ( 9.264 9.264 0.000) 13.101 4.451 ( 4.190 4.190 0.000) 5.926 4.598 ( -9.127 -9.127 0.000) 12.907 4.722 ( 5.620 5.620 0.000) 7.948 5.286 ( 2.486 2.486 0.000) 3.516 5.410 ( 2.828 2.828 0.000) 3.999 5.527 ( -1.633 -1.633 0.000) 2.310 5.872 ( -8.617 -8.617 0.000) 12.186 5.960 ( 1.387 1.387 0.000) 1.962 6.502 ( -1.574 -1.574 0.000) 2.226 6.757 ( -0.198 -0.198 0.000) 0.279 6.903 ( -4.347 -4.347 0.000) 6.147 6.906 ( -6.446 -6.446 0.000) 9.116 6.931 ( -0.513 -0.513 0.000) 0.725 7.076 ( 0.003 0.003 0.000) 0.005 7.133 ( -0.931 -0.931 0.000) 1.317 7.954 ( 8.608 8.608 0.000) 12.173 8.267 ( 0.913 0.913 0.000) 1.291 8.699 ( -4.451 -4.451 0.000) 6.294 8.711 ( -2.321 -2.321 0.000) 3.283 9.017 ( 4.413 4.413 0.000) 6.241 9.359 ( -0.478 -0.478 0.000) 0.676 9.550 ( 4.558 4.558 0.000) 6.446 9.973 ( -5.235 -5.235 0.000) 7.403 10.240 ( 9.514 9.514 0.000) 13.455 10.698 ( -4.613 -4.613 0.000) 6.524 11.003 ( -6.592 -6.592 0.000) 9.322 11.043 ( -9.187 -9.187 0.000) 12.992======================= Grid point 21 (11/45) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( 11.145 -0.048 0.000) 11.145 1.228 ( 11.290 7.991 0.000) 13.832 1.306 ( 2.239 2.524 0.000) 3.375 1.602 ( -4.733 -3.099 0.000) 5.657 1.697 ( -4.553 -3.386 0.000) 5.675 1.747 ( -3.140 0.298 0.000) 3.154 1.749 ( 5.410 2.419 0.000) 5.926 1.817 ( -2.367 -3.421 0.000) 4.160 1.829 ( -1.593 -6.710 0.000) 6.896 1.861 ( 0.069 0.894 0.000) 0.896 1.913 ( 4.028 1.880 0.000) 4.445 1.938 ( 0.186 -3.478 0.000) 3.483 1.966 ( -2.230 -1.067 0.000) 2.472 1.966 ( -3.192 -1.340 0.000) 3.461 2.136 ( 1.033 -1.306 0.000) 1.665 2.175 ( -0.160 2.282 0.000) 2.287 2.187 ( -0.669 -0.470 0.000) 0.818 2.231 ( -6.504 -5.928 0.000) 8.801 2.809 ( 10.612 8.811 0.000) 13.793 3.141 ( -6.083 -2.840 0.000) 6.713 3.408 ( 6.157 14.126 0.000) 15.410 3.515 ( 6.904 3.688 0.000) 7.828 3.518 ( -0.750 8.386 0.000) 8.419 3.753 ( -4.046 0.369 0.000) 4.063 3.889 ( 5.827 -5.350 0.000) 7.910 4.024 ( 9.264 5.705 0.000) 10.880 4.376 ( -6.549 -9.206 0.000) 11.298 4.388 ( 7.952 8.959 0.000) 11.979 4.592 ( 4.926 -3.193 0.000) 5.871 4.739 ( -3.873 -4.051 0.000) 5.605 5.279 ( -2.810 3.890 0.000) 4.799 5.309 ( -6.358 6.482 0.000) 9.080 5.602 ( 4.343 -8.087 0.000) 9.179 5.736 ( -3.997 -7.632 0.000) 8.615 6.106 ( 10.692 7.982 0.000) 13.343 6.444 ( -3.168 2.761 0.000) 4.203 6.743 ( -7.713 -1.109 0.000) 7.793 6.745 ( -7.310 -4.434 0.000) 8.550 6.797 ( 2.844 3.912 0.000) 4.836 6.932 ( 0.140 1.936 0.000) 1.941 7.093 ( -2.157 8.028 0.000) 8.313 7.118 ( 1.373 1.636 0.000) 2.136 8.124 ( 7.383 7.384 0.000) 10.442 8.301 ( 1.078 -0.417 0.000) 1.156 8.613 ( -3.089 -8.377 0.000) 8.928 8.651 ( -3.064 -7.869 0.000) 8.444 9.134 ( 6.112 2.892 0.000) 6.762 9.332 ( -2.285 0.698 0.000) 2.389 9.638 ( 4.229 5.292 0.000) 6.774 9.854 ( -5.743 0.210 0.000) 5.747 10.441 ( 9.189 3.576 0.000) 9.861 10.628 ( -1.466 -7.554 0.000) 7.695 10.847 ( -8.544 -11.492 0.000) 14.320 10.847 ( -7.751 -6.416 0.000) 10.063======================= Grid point 22 (12/45) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -5.268 -0.170 0.000) 5.270 1.247 ( 5.268 -0.170 0.000) 5.270 1.515 ( -11.005 2.531 0.000) 11.292 1.515 ( 11.005 2.531 0.000) 11.292 1.589 ( -1.237 -2.710 0.000) 2.979 1.589 ( 1.237 -2.710 0.000) 2.979 1.823 ( -0.303 -3.781 0.000) 3.793 1.823 ( 0.303 -3.781 0.000) 3.793 1.883 ( -1.970 -0.778 0.000) 2.118 1.883 ( 1.970 -0.778 0.000) 2.118 1.908 ( -0.577 -0.062 0.000) 0.581 1.908 ( 0.577 -0.062 0.000) 0.581 1.953 ( -0.052 -5.076 0.000) 5.076 1.953 ( 0.052 -5.076 0.000) 5.076 2.129 ( -0.056 1.362 0.000) 1.363 2.129 ( 0.056 1.362 0.000) 1.363 2.195 ( -0.991 0.326 0.000) 1.043 2.195 ( 0.991 0.326 0.000) 1.043 3.002 ( -7.509 2.651 0.000) 7.963 3.002 ( 7.509 2.651 0.000) 7.963 3.486 ( -2.182 10.887 0.000) 11.104 3.486 ( 2.182 10.887 0.000) 11.104 3.651 ( -5.612 2.703 0.000) 6.229 3.651 ( 5.612 2.703 0.000) 6.229 4.033 ( -6.627 -4.722 0.000) 8.137 4.033 ( 6.627 -4.722 0.000) 8.137 4.416 ( -6.403 1.050 0.000) 6.488 4.416 ( 6.403 1.050 0.000) 6.488 4.659 ( -1.677 -3.693 0.000) 4.055 4.659 ( 1.677 -3.693 0.000) 4.055 5.232 ( -0.230 3.779 0.000) 3.786 5.232 ( 0.230 3.779 0.000) 3.786 5.675 ( -2.685 -5.947 0.000) 6.525 5.675 ( 2.685 -5.947 0.000) 6.525 6.332 ( -8.849 7.479 0.000) 11.586 6.332 ( 8.849 7.479 0.000) 11.586 6.645 ( -0.669 -4.404 0.000) 4.454 6.645 ( 0.669 -4.404 0.000) 4.454 6.884 ( -4.356 4.259 0.000) 6.092 6.884 ( 4.356 4.259 0.000) 6.092 7.101 ( -2.225 8.509 0.000) 8.795 7.101 ( 2.225 8.509 0.000) 8.795 8.261 ( -4.942 4.106 0.000) 6.425 8.261 ( 4.942 4.106 0.000) 6.425 8.597 ( -1.535 -11.033 0.000) 11.140 8.597 ( 1.535 -11.033 0.000) 11.140 9.255 ( -4.933 1.744 0.000) 5.233 9.255 ( 4.933 1.744 0.000) 5.233 9.737 ( -5.175 3.872 0.000) 6.463 9.737 ( 5.175 3.872 0.000) 6.463 10.605 ( -4.362 -2.270 0.000) 4.917 10.605 ( 4.362 -2.270 0.000) 4.917 10.728 ( -0.226 -10.982 0.000) 10.984 10.728 ( 0.226 -10.982 0.000) 10.984======================= Grid point 30 (13/45) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.122 ( 5.153 5.153 0.000) 7.288 1.368 ( 2.442 2.442 0.000) 3.454 1.398 ( 4.814 4.814 0.000) 6.809 1.525 ( -3.628 -3.628 0.000) 5.131 1.546 ( -6.167 -6.167 0.000) 8.721 1.724 ( -1.833 -1.833 0.000) 2.592 1.735 ( -1.371 -1.371 0.000) 1.939 1.737 ( -3.482 -3.482 0.000) 4.925 1.804 ( 2.672 2.672 0.000) 3.778 1.900 ( -0.413 -0.413 0.000) 0.585 1.901 ( 1.968 1.968 0.000) 2.783 1.922 ( -1.327 -1.327 0.000) 1.877 1.941 ( -1.809 -1.809 0.000) 2.559 1.952 ( -0.483 -0.483 0.000) 0.683 2.129 ( -2.220 -2.220 0.000) 3.140 2.138 ( 0.103 0.103 0.000) 0.146 2.207 ( 1.886 1.886 0.000) 2.667 2.226 ( 2.018 2.018 0.000) 2.854 2.959 ( 4.423 4.423 0.000) 6.255 3.045 ( -4.571 -4.571 0.000) 6.465 3.572 ( 3.063 3.063 0.000) 4.332 3.626 ( 1.418 1.418 0.000) 2.006 3.681 ( 8.684 8.684 0.000) 12.281 3.792 ( 1.223 1.223 0.000) 1.729 3.835 ( 1.781 1.781 0.000) 2.519 4.096 ( -10.918 -10.918 0.000) 15.440 4.160 ( 6.362 6.362 0.000) 8.997 4.590 ( -9.203 -9.203 0.000) 13.015 4.593 ( 8.863 8.863 0.000) 12.534 4.657 ( 5.384 5.384 0.000) 7.614 5.318 ( -1.133 -1.133 0.000) 1.603 5.353 ( -4.052 -4.052 0.000) 5.730 5.513 ( 1.622 1.622 0.000) 2.294 5.606 ( -3.605 -3.605 0.000) 5.098 6.309 ( 10.706 10.706 0.000) 15.141 6.455 ( -0.515 -0.515 0.000) 0.729 6.613 ( -6.587 -6.587 0.000) 9.316 6.726 ( -3.557 -3.557 0.000) 5.030 6.837 ( 1.873 1.873 0.000) 2.648 6.958 ( -0.208 -0.208 0.000) 0.295 7.206 ( 6.075 6.075 0.000) 8.591 7.251 ( 5.501 5.501 0.000) 7.779 8.261 ( 4.897 4.897 0.000) 6.926 8.290 ( 0.237 0.237 0.000) 0.336 8.492 ( -3.831 -3.831 0.000) 5.418 8.505 ( -5.640 -5.640 0.000) 7.976 9.211 ( 4.289 4.289 0.000) 6.066 9.338 ( -0.436 -0.436 0.000) 0.616 9.724 ( 3.244 3.244 0.000) 4.587 9.835 ( -1.800 -1.800 0.000) 2.545 10.475 ( -5.564 -5.564 0.000) 7.868 10.523 ( 3.667 3.667 0.000) 5.186 10.606 ( -9.989 -9.989 0.000) 14.127 10.723 ( -5.321 -5.321 0.000) 7.525======================= Grid point 31 (14/45) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.261 ( -7.883 -0.181 0.000) 7.885 1.261 ( 7.883 -0.181 0.000) 7.885 1.456 ( -2.892 -3.255 0.000) 4.354 1.456 ( 2.892 -3.255 0.000) 4.354 1.621 ( -6.794 2.791 0.000) 7.345 1.621 ( 6.794 2.791 0.000) 7.345 1.719 ( -0.432 -4.317 0.000) 4.339 1.719 ( 0.432 -4.317 0.000) 4.339 1.866 ( -3.096 -0.173 0.000) 3.101 1.866 ( 3.096 -0.173 0.000) 3.101 1.907 ( -0.964 -0.560 0.000) 1.115 1.907 ( 0.964 -0.560 0.000) 1.115 1.936 ( -1.130 1.588 0.000) 1.949 1.936 ( 1.130 1.588 0.000) 1.949 2.129 ( -0.860 -0.610 0.000) 1.054 2.129 ( 0.860 -0.610 0.000) 1.054 2.241 ( -0.771 3.014 0.000) 3.111 2.241 ( 0.771 3.014 0.000) 3.111 2.995 ( -0.400 -2.973 0.000) 3.000 2.995 ( 0.400 -2.973 0.000) 3.000 3.619 ( -1.423 2.105 0.000) 2.541 3.619 ( 1.423 2.105 0.000) 2.541 3.780 ( -1.645 7.868 0.000) 8.038 3.780 ( 1.645 7.868 0.000) 8.038 3.925 ( -5.293 -3.802 0.000) 6.517 3.925 ( 5.294 -3.802 0.000) 6.517 4.360 ( -11.159 -4.710 0.000) 12.112 4.360 ( 11.159 -4.710 0.000) 12.112 4.721 ( -1.293 6.762 0.000) 6.885 4.721 ( 1.293 6.762 0.000) 6.885 5.280 ( -0.258 -0.111 0.000) 0.281 5.280 ( 0.258 -0.111 0.000) 0.281 5.564 ( -1.804 -3.383 0.000) 3.834 5.564 ( 1.804 -3.383 0.000) 3.834 6.468 ( -0.750 1.972 0.000) 2.110 6.468 ( 0.750 1.972 0.000) 2.110 6.572 ( -7.729 1.239 0.000) 7.827 6.572 ( 7.729 1.239 0.000) 7.827 6.912 ( -3.782 -1.571 0.000) 4.095 6.912 ( 3.782 -1.571 0.000) 4.095 7.298 ( -1.356 8.467 0.000) 8.575 7.298 ( 1.356 8.467 0.000) 8.575 8.311 ( -0.458 -0.146 0.000) 0.481 8.311 ( 0.458 -0.146 0.000) 0.481 8.440 ( -0.304 -3.126 0.000) 3.140 8.440 ( 0.304 -3.126 0.000) 3.140 9.299 ( -3.359 2.176 0.000) 4.002 9.299 ( 3.359 2.176 0.000) 4.002 9.786 ( -2.706 1.113 0.000) 2.926 9.786 ( 2.706 1.113 0.000) 2.926 10.445 ( -3.278 -9.793 0.000) 10.327 10.445 ( 3.278 -9.793 0.000) 10.327 10.620 ( -4.506 -1.004 0.000) 4.616 10.620 ( 4.506 -1.004 0.000) 4.616======================= Grid point 44 (15/45) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 6.450 ( 0.000 0.000 0.000) 0.000 6.450 ( 0.000 0.000 0.000) 0.000 6.642 ( -0.000 -0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.871 ( -0.000 -0.000 0.000) 0.000 6.871 ( -0.000 -0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.423 ( -0.000 -0.000 0.000) 0.000 8.423 ( 0.000 0.000 0.000) 0.000 9.328 ( 0.000 0.000 0.000) 0.000 9.328 ( 0.000 0.000 0.000) 0.000 9.796 ( 0.000 0.000 0.000) 0.000 9.796 ( 0.000 0.000 0.000) 0.000 10.327 ( -0.000 -0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000======================= Grid point 81 (16/45) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.245 ( -0.000 -0.000 11.094) 11.094 0.245 ( 0.000 0.000 11.094) 11.094 0.563 ( -0.000 -0.000 26.164) 26.164 1.053 ( 0.000 0.000 -5.206) 5.206 1.053 ( -0.000 0.000 -5.206) 5.206 1.608 ( -0.000 -0.000 1.592) 1.592 1.608 ( 0.000 0.000 1.592) 1.592 1.746 ( 0.000 0.000 1.767) 1.767 1.746 ( 0.000 0.000 1.767) 1.767 1.972 ( 0.000 0.000 -0.789) 0.789 1.972 ( 0.000 0.000 -0.789) 0.789 2.006 ( 0.000 0.000 1.555) 1.555 2.113 ( -0.000 -0.000 0.771) 0.771 2.113 ( 0.000 0.000 0.771) 0.771 2.169 ( 0.000 0.000 -13.957) 13.957 2.340 ( 0.000 0.000 -2.022) 2.022 2.644 ( -0.000 -0.000 3.142) 3.142 2.747 ( 0.000 0.000 -0.336) 0.336 2.754 ( 0.000 0.000 -0.619) 0.619 2.754 ( 0.000 0.000 -0.619) 0.619 2.895 ( 0.000 0.000 4.021) 4.021 3.223 ( 0.000 0.000 0.196) 0.196 3.286 ( 0.000 0.000 -0.041) 0.041 3.286 ( 0.000 0.000 -0.041) 0.041 3.663 ( 0.000 0.000 -0.249) 0.249 4.047 ( 0.000 0.000 0.037) 0.037 4.047 ( 0.000 0.000 0.037) 0.037 4.211 ( -0.000 -0.000 0.519) 0.519 4.259 ( 0.000 0.000 -0.045) 0.045 4.259 ( 0.000 0.000 -0.045) 0.045 5.088 ( 0.000 0.000 0.290) 0.290 5.088 ( 0.000 0.000 0.290) 0.290 5.263 ( 0.000 0.000 -0.221) 0.221 5.263 ( 0.000 0.000 -0.221) 0.221 6.580 ( 0.000 0.000 0.487) 0.487 6.606 ( 0.000 0.000 0.145) 0.145 6.606 ( 0.000 0.000 0.145) 0.145 6.882 ( 0.000 0.000 -0.371) 0.371 7.155 ( 0.000 0.000 2.920) 2.920 7.209 ( -0.000 0.000 -0.126) 0.126 7.209 ( 0.000 0.000 -0.126) 0.126 7.419 ( 0.000 0.000 -0.552) 0.552 8.148 ( 0.000 0.000 -3.026) 3.026 8.472 ( 0.000 0.000 0.052) 0.052 8.536 ( 0.000 0.000 -0.063) 0.063 9.128 ( 0.000 0.000 0.306) 0.306 9.299 ( -0.000 -0.000 -0.415) 0.415 9.299 ( 0.000 0.000 -0.415) 0.415 9.385 ( -0.000 0.000 0.468) 0.468 9.385 ( 0.000 0.000 0.468) 0.468 10.433 ( 0.000 0.000 0.390) 0.390 10.793 ( -0.000 -0.000 -1.333) 1.333 11.155 ( 0.000 0.000 -7.293) 7.293 11.602 ( 0.000 0.000 7.042) 7.042======================= Grid point 82 (17/45) =======================q-point: ( 0.12 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.412 ( 11.679 0.000 7.448) 13.852 0.514 ( 18.418 0.000 4.619) 18.988 0.797 ( 17.509 0.000 9.011) 19.692 1.149 ( 8.509 0.000 -4.788) 9.764 1.158 ( 8.469 0.000 -0.871) 8.513 1.636 ( 2.630 0.000 1.922) 3.257 1.728 ( -1.148 0.000 -1.479) 1.872 1.748 ( 0.215 0.000 1.490) 1.505 1.816 ( 9.710 0.000 -5.591) 11.205 1.991 ( 0.076 0.000 0.816) 0.820 2.006 ( 0.361 0.000 -0.894) 0.964 2.027 ( 4.356 0.000 -1.288) 4.542 2.072 ( -5.196 0.000 -5.405) 7.498 2.113 ( 0.528 0.000 1.231) 1.340 2.115 ( -0.704 0.000 -0.247) 0.746 2.356 ( 0.276 0.000 2.211) 2.228 2.508 ( -10.956 0.000 -0.745) 10.981 2.566 ( -8.686 0.000 4.466) 9.767 2.654 ( 2.063 0.000 2.976) 3.621 2.700 ( -4.761 0.000 -0.516) 4.788 3.012 ( 11.438 0.000 -1.579) 11.547 3.237 ( -4.530 0.000 0.001) 4.530 3.323 ( 8.886 0.000 0.122) 8.887 3.352 ( 4.604 0.000 0.088) 4.605 3.739 ( 6.608 0.000 -0.226) 6.612 4.058 ( -1.239 0.000 0.551) 1.356 4.067 ( 2.006 0.000 0.106) 2.008 4.199 ( 2.253 0.000 0.857) 2.411 4.279 ( 1.854 0.000 -0.158) 1.861 4.732 ( 12.007 0.000 -9.100) 15.066 5.067 ( -1.980 0.000 0.255) 1.996 5.243 ( -1.956 0.000 -0.227) 1.969 5.358 ( 8.595 0.000 0.052) 8.595 5.746 ( 36.349 0.000 -30.252) 47.291 6.464 ( -10.570 0.000 0.207) 10.572 6.467 ( -10.888 0.000 0.162) 10.889 6.625 ( 1.971 0.000 -2.831) 3.449 6.906 ( 0.751 0.000 -0.217) 0.782 7.116 ( -3.112 0.000 1.219) 3.342 7.146 ( -5.140 0.000 -0.002) 5.140 7.149 ( -5.351 0.000 0.714) 5.399 7.504 ( 7.348 0.000 -0.128) 7.350 8.143 ( -5.442 0.000 -0.559) 5.470 8.575 ( 8.708 0.000 0.023) 8.708 8.596 ( 5.394 0.000 -0.054) 5.394 8.598 ( -36.650 0.000 30.498) 47.680 9.097 ( -3.427 0.000 -0.165) 3.431 9.292 ( -0.754 0.000 -0.372) 0.841 9.381 ( -0.421 0.000 0.409) 0.587 9.578 ( 16.570 0.000 -1.665) 16.653 10.340 ( -8.525 0.000 0.486) 8.539 10.817 ( 1.452 0.000 -4.640) 4.862 11.075 ( -5.632 0.000 -7.233) 9.167 11.563 ( -3.482 0.000 8.133) 8.847======================= Grid point 83 (18/45) =======================q-point: ( 0.25 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.693 ( 14.618 0.000 2.952) 14.913 0.909 ( 18.068 0.000 1.533) 18.132 1.119 ( 10.772 0.000 -6.669) 12.670 1.362 ( 8.851 0.000 2.264) 9.136 1.375 ( 11.632 0.000 -3.949) 12.284 1.715 ( 4.502 0.000 2.940) 5.377 1.724 ( 2.012 0.000 -2.833) 3.475 1.754 ( 0.592 0.000 0.588) 0.834 1.902 ( -2.582 0.000 -4.260) 4.981 1.911 ( -3.247 0.000 0.908) 3.372 1.988 ( -2.590 0.000 1.329) 2.911 2.055 ( -1.511 0.000 -0.687) 1.660 2.075 ( -1.322 0.000 2.020) 2.414 2.107 ( 2.832 0.000 0.440) 2.866 2.218 ( 8.719 0.000 0.505) 8.734 2.254 ( -8.095 0.000 3.784) 8.936 2.361 ( -1.087 0.000 1.211) 1.627 2.517 ( 0.636 0.000 -2.418) 2.500 2.563 ( -8.068 0.000 -0.364) 8.076 2.766 ( 8.067 0.000 -0.023) 8.067 3.100 ( -8.240 0.000 0.076) 8.240 3.245 ( 10.546 0.000 -0.619) 10.564 3.416 ( 0.190 0.000 0.035) 0.193 3.568 ( 13.415 0.000 0.009) 13.415 3.900 ( 7.359 0.000 -0.215) 7.362 3.954 ( -6.895 0.000 1.141) 6.989 4.146 ( 5.879 0.000 0.286) 5.886 4.332 ( 2.848 0.000 -0.343) 2.869 4.386 ( 14.296 0.000 1.316) 14.356 4.940 ( 9.085 0.000 -6.091) 10.938 5.011 ( -3.031 0.000 0.177) 3.036 5.179 ( -4.110 0.000 -0.243) 4.117 5.601 ( 13.721 0.000 0.716) 13.740 6.144 ( 7.197 0.000 -14.856) 16.507 6.187 ( -14.478 0.000 0.104) 14.479 6.201 ( -13.019 0.000 0.003) 13.019 6.650 ( -0.825 0.000 -4.822) 4.892 6.892 ( -1.822 0.000 -0.043) 1.823 6.993 ( -9.005 0.000 2.193) 9.269 7.024 ( -5.903 0.000 0.086) 5.904 7.040 ( -4.460 0.000 -1.618) 4.744 7.615 ( -27.346 0.000 14.617) 31.007 7.708 ( 7.670 0.000 1.068) 7.744 8.353 ( -0.641 0.000 5.681) 5.717 8.743 ( 7.955 0.000 -0.053) 7.955 8.790 ( 10.597 0.000 -0.002) 10.597 9.090 ( 3.016 0.000 -0.577) 3.070 9.264 ( -1.877 0.000 -0.271) 1.897 9.362 ( -1.541 0.000 0.280) 1.566 9.946 ( 15.249 0.000 -4.284) 15.840 10.103 ( -11.617 0.000 0.832) 11.647 10.859 ( 2.499 0.000 -0.021) 2.499 10.936 ( -7.014 0.000 -10.151) 12.338 11.458 ( -6.370 0.000 8.746) 10.820======================= Grid point 84 (19/45) =======================q-point: ( 0.38 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 15.586 0.000 -0.325) 15.589 1.256 ( 14.272 0.000 0.059) 14.272 1.274 ( 5.810 0.000 -5.766) 8.185 1.426 ( -2.803 0.000 -7.463) 7.972 1.563 ( 3.256 0.000 -1.918) 3.779 1.754 ( -11.669 0.000 0.662) 11.687 1.770 ( 3.578 0.000 0.192) 3.583 1.842 ( 1.040 0.000 -0.227) 1.065 1.851 ( 1.743 0.000 0.754) 1.899 1.859 ( 7.916 0.000 2.160) 8.206 1.892 ( -0.686 0.000 0.894) 1.127 2.003 ( -2.901 0.000 -0.468) 2.938 2.053 ( 0.120 0.000 3.096) 3.098 2.140 ( -2.702 0.000 6.268) 6.826 2.157 ( -0.800 0.000 2.607) 2.727 2.342 ( -8.282 0.000 -0.040) 8.282 2.408 ( 4.975 0.000 0.562) 5.007 2.447 ( 8.107 0.000 -0.081) 8.107 2.533 ( 0.231 0.000 -2.492) 2.503 2.899 ( -10.482 0.000 0.103) 10.483 2.960 ( 9.671 0.000 -1.174) 9.742 3.344 ( -6.619 0.000 -0.534) 6.641 3.457 ( 9.404 0.000 0.439) 9.414 3.802 ( -7.298 0.000 1.211) 7.398 3.850 ( 11.953 0.000 -0.084) 11.954 4.014 ( 3.253 0.000 -0.173) 3.258 4.301 ( 7.459 0.000 0.296) 7.465 4.388 ( 2.171 0.000 -0.321) 2.195 4.741 ( 17.473 0.000 0.549) 17.482 4.954 ( -1.860 0.000 0.087) 1.862 5.069 ( -6.007 0.000 -0.232) 6.011 5.092 ( 3.902 0.000 -5.068) 6.396 5.907 ( 14.188 0.000 1.242) 14.242 5.917 ( -9.531 0.000 0.031) 9.531 5.951 ( -9.747 0.000 0.005) 9.747 6.218 ( 0.823 0.000 -4.523) 4.597 6.605 ( -2.152 0.000 -2.394) 3.219 6.782 ( -10.259 0.000 5.262) 11.530 6.851 ( -1.460 0.000 0.041) 1.461 6.911 ( -4.409 0.000 0.047) 4.410 6.926 ( -5.457 0.000 -2.975) 6.216 7.107 ( -17.570 0.000 3.191) 17.857 7.930 ( 10.647 0.000 0.438) 10.656 8.295 ( -5.296 0.000 1.824) 5.601 8.912 ( 7.527 0.000 -0.074) 7.527 8.992 ( 7.666 0.000 -0.014) 7.666 9.214 ( -2.463 0.000 -0.148) 2.467 9.227 ( 9.531 0.000 -1.579) 9.661 9.310 ( -3.402 0.000 0.154) 3.405 9.774 ( -14.906 0.000 -1.433) 14.975 10.297 ( 13.729 0.000 -4.588) 14.475 10.754 ( -8.819 0.000 -6.200) 10.780 10.962 ( 6.015 0.000 0.917) 6.084 11.299 ( -8.355 0.000 8.272) 11.757======================= Grid point 85 (20/45) =======================q-point: (-0.50 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( -8.979 0.000 -6.937) 11.346 1.297 ( 8.979 0.000 -6.937) 11.346 1.457 ( -12.798 0.000 0.892) 12.829 1.457 ( 12.798 0.000 0.892) 12.829 1.495 ( -7.976 0.000 -0.519) 7.993 1.495 ( 7.976 0.000 -0.519) 7.993 1.843 ( -0.691 0.000 -1.248) 1.426 1.843 ( 0.691 0.000 -1.248) 1.426 1.880 ( -5.216 0.000 0.256) 5.223 1.880 ( 5.216 0.000 0.256) 5.223 2.002 ( -5.482 0.000 2.038) 5.848 2.002 ( 5.482 0.000 2.038) 5.848 2.109 ( -11.473 0.000 0.132) 11.474 2.109 ( 11.473 0.000 0.132) 11.474 2.128 ( -1.785 0.000 5.976) 6.237 2.128 ( 1.785 0.000 5.976) 6.237 2.506 ( -3.164 0.000 -0.893) 3.288 2.506 ( 3.164 0.000 -0.893) 3.288 2.669 ( -11.023 0.000 0.040) 11.023 2.669 ( 11.023 0.000 0.040) 11.023 3.165 ( -9.556 0.000 -1.156) 9.626 3.165 ( 9.556 0.000 -1.156) 9.626 3.641 ( -8.054 0.000 1.039) 8.121 3.641 ( 8.054 0.000 1.039) 8.121 4.020 ( -3.513 0.000 -0.139) 3.516 4.020 ( 3.513 0.000 -0.139) 3.516 4.404 ( -1.558 0.000 0.000) 1.558 4.404 ( 1.558 0.000 0.000) 1.558 4.960 ( -3.064 0.000 -0.079) 3.065 4.960 ( 3.064 0.000 -0.079) 3.065 5.043 ( -9.178 0.000 -2.233) 9.446 5.043 ( 9.178 0.000 -2.233) 9.446 5.826 ( -1.239 0.000 0.016) 1.239 5.826 ( 1.239 0.000 0.016) 1.239 6.153 ( -7.852 0.000 0.548) 7.872 6.153 ( 7.852 0.000 0.548) 7.872 6.616 ( -4.185 0.000 1.269) 4.374 6.616 ( 4.185 0.000 1.269) 4.374 6.848 ( -1.396 0.000 0.035) 1.396 6.848 ( 1.396 0.000 0.035) 1.396 6.884 ( -3.468 0.000 -1.964) 3.986 6.884 ( 3.468 0.000 -1.964) 3.986 8.140 ( -8.930 0.000 0.645) 8.954 8.140 ( 8.930 0.000 0.645) 8.954 9.041 ( -3.703 0.000 -0.097) 3.704 9.041 ( 3.703 0.000 -0.097) 3.704 9.224 ( -4.012 0.000 0.050) 4.012 9.224 ( 4.012 0.000 0.050) 4.012 9.472 ( -13.233 0.000 -1.931) 13.373 9.472 ( 13.233 0.000 -1.931) 13.373 10.551 ( -10.537 0.000 -6.175) 12.213 10.551 ( 10.537 0.000 -6.175) 12.213 11.118 ( -8.372 0.000 5.929) 10.259 11.118 ( 8.372 0.000 5.929) 10.259======================= Grid point 91 (21/45) =======================q-point: ( 0.12 0.12 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( 9.063 9.063 5.626) 13.998 0.563 ( 9.012 9.012 7.492) 14.784 1.025 ( 15.133 15.133 -0.792) 21.416 1.106 ( 2.299 2.299 -3.900) 5.077 1.348 ( 10.496 10.496 0.482) 14.851 1.629 ( 1.067 1.067 0.852) 1.733 1.719 ( -0.768 -0.768 0.161) 1.099 1.753 ( 0.617 0.617 -2.178) 2.346 1.909 ( 4.704 4.704 -4.164) 7.848 1.935 ( -1.600 -1.600 -0.701) 2.369 1.996 ( -0.512 -0.512 1.790) 1.931 2.021 ( -3.025 -3.025 -3.191) 5.337 2.083 ( -1.431 -1.431 0.473) 2.078 2.120 ( 1.883 1.883 -0.797) 2.780 2.141 ( 3.554 3.554 1.179) 5.162 2.353 ( -0.388 -0.388 2.823) 2.875 2.410 ( -7.514 -7.514 1.087) 10.681 2.495 ( -5.276 -5.276 2.235) 7.788 2.675 ( -4.692 -4.692 -2.985) 7.276 2.710 ( 6.469 6.469 1.255) 9.234 3.088 ( 7.674 7.674 -0.054) 10.852 3.294 ( 0.140 0.140 -0.858) 0.881 3.341 ( 2.536 2.536 0.396) 3.608 3.415 ( 8.072 8.072 0.130) 11.416 3.801 ( 4.864 4.864 -0.248) 6.884 3.963 ( -2.364 -2.364 0.004) 3.343 4.069 ( -3.696 -3.696 1.098) 5.341 4.306 ( 2.161 2.161 -0.399) 3.083 4.314 ( 9.556 9.556 0.808) 13.538 4.712 ( 0.806 0.806 -5.751) 5.862 5.153 ( 2.735 2.735 -0.184) 3.872 5.307 ( 2.031 2.031 0.160) 2.877 5.372 ( 4.872 4.872 -0.028) 6.890 5.900 ( 7.282 7.282 -22.162) 24.438 6.349 ( -9.911 -9.911 0.983) 14.051 6.548 ( 3.513 3.513 -9.959) 11.129 6.576 ( -1.300 -1.300 0.393) 1.881 6.876 ( -1.911 -1.911 -0.683) 2.788 7.070 ( -3.737 -3.737 0.809) 5.347 7.082 ( -3.979 -3.979 -0.072) 5.628 7.132 ( -3.441 -3.441 0.586) 4.901 7.582 ( 6.627 6.627 0.271) 9.376 8.167 ( -26.075 -26.075 30.027) 47.555 8.196 ( 1.802 1.802 -1.761) 3.097 8.643 ( 4.500 4.500 -0.315) 6.372 8.678 ( 4.700 4.700 1.593) 6.835 9.023 ( -3.752 -3.752 0.936) 5.387 9.362 ( 2.301 2.301 -0.676) 3.323 9.383 ( 0.462 0.462 0.226) 0.691 9.715 ( 12.198 12.198 -2.206) 17.392 10.264 ( -6.967 -6.967 0.485) 9.865 10.811 ( -0.324 -0.324 -4.034) 4.059 11.020 ( -4.703 -4.703 -8.106) 10.486 11.519 ( -4.028 -4.028 8.476) 10.212======================= Grid point 92 (22/45) =======================q-point: ( 0.25 0.12 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.767 ( 13.387 5.756 2.131) 14.728 0.847 ( 15.590 -0.327 4.147) 16.136 1.188 ( 5.156 1.085 -4.137) 6.699 1.333 ( 11.760 5.639 -7.176) 14.886 1.541 ( 6.172 7.281 -1.768) 9.708 1.683 ( 3.334 -1.348 -0.134) 3.599 1.717 ( 1.250 -0.069 0.152) 1.261 1.782 ( 2.367 1.813 -1.312) 3.257 1.899 ( -1.202 -0.499 -2.128) 2.494 1.940 ( -2.515 0.993 1.957) 3.338 1.953 ( -0.934 -2.000 0.381) 2.240 2.025 ( -1.350 -1.084 1.210) 2.113 2.051 ( -0.054 -2.090 3.218) 3.838 2.112 ( -2.770 0.637 -0.166) 2.847 2.211 ( -2.556 -0.624 3.144) 4.100 2.263 ( -0.315 -2.148 1.148) 2.456 2.376 ( -0.285 -5.402 -0.475) 5.430 2.394 ( 0.753 -0.304 1.001) 1.289 2.541 ( -6.878 -2.885 -0.821) 7.504 2.902 ( 10.185 11.874 -0.568) 15.654 3.203 ( -5.235 5.679 -1.553) 7.879 3.286 ( 8.801 4.462 0.526) 9.881 3.413 ( 0.832 0.614 -0.170) 1.047 3.640 ( 12.563 6.189 0.170) 14.006 3.856 ( -0.128 -4.462 -0.133) 4.465 3.969 ( -1.998 -1.169 1.083) 2.556 4.059 ( 8.584 -0.147 0.342) 8.592 4.360 ( 2.638 2.644 -0.670) 3.795 4.545 ( 11.437 9.837 0.625) 15.099 4.757 ( 2.458 -9.482 -3.967) 10.568 5.170 ( -0.158 7.166 -1.156) 7.260 5.267 ( -3.883 7.495 0.262) 8.445 5.592 ( 12.864 -1.203 0.698) 12.939 5.938 ( -2.076 -9.080 -7.031) 11.670 6.107 ( -11.404 -6.556 0.908) 13.186 6.427 ( -6.534 10.070 -3.183) 12.419 6.657 ( 0.638 0.712 -7.238) 7.301 6.849 ( -1.741 -1.957 -0.182) 2.626 6.983 ( -4.244 -2.687 0.861) 5.096 6.994 ( -6.164 -2.043 -1.736) 6.722 7.021 ( -4.077 -1.971 0.427) 4.549 7.551 ( -23.035 -5.832 16.321) 28.827 7.784 ( 7.527 6.618 0.478) 10.034 8.296 ( 3.837 -3.743 1.886) 5.682 8.735 ( 4.289 -1.200 -0.345) 4.467 8.798 ( 4.718 -0.212 1.398) 4.925 8.989 ( 1.641 -3.160 0.149) 3.564 9.361 ( -1.210 0.244 0.120) 1.240 9.410 ( 1.614 7.646 -0.868) 7.862 10.004 ( 9.229 4.531 -4.335) 11.158 10.076 ( -5.814 -1.855 0.568) 6.129 10.818 ( 1.063 -3.372 0.816) 3.628 10.893 ( -6.748 -4.004 -10.493) 13.102 11.398 ( -7.183 -5.428 8.768) 12.567======================= Grid point 93 (23/45) =======================q-point: ( 0.38 0.12 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( 13.454 3.071 -1.108) 13.844 1.162 ( 13.214 -2.777 1.446) 13.579 1.281 ( 3.613 -1.196 -1.935) 4.269 1.478 ( 1.530 3.946 -8.654) 9.633 1.620 ( 1.692 3.493 -3.716) 5.373 1.729 ( 1.385 -2.802 -0.966) 3.272 1.764 ( -3.724 0.371 1.803) 4.154 1.808 ( -0.948 0.230 -1.454) 1.751 1.850 ( -0.069 -0.979 -0.537) 1.119 1.887 ( -2.087 -0.495 0.239) 2.159 1.944 ( 4.675 2.868 3.735) 6.636 1.971 ( -2.665 -2.200 -0.680) 3.522 2.039 ( -0.312 -1.831 3.178) 3.681 2.086 ( 0.346 -5.361 2.736) 6.029 2.141 ( -3.724 0.648 1.648) 4.124 2.280 ( -5.819 -7.039 -0.812) 9.168 2.301 ( 1.973 -5.139 3.837) 6.710 2.407 ( -3.611 -3.611 4.690) 6.934 2.591 ( 11.529 7.381 -2.760) 13.964 3.047 ( -7.540 7.817 -2.731) 11.198 3.106 ( 7.123 11.996 -0.851) 13.977 3.364 ( -4.535 3.087 -0.671) 5.527 3.476 ( 8.544 2.164 1.112) 8.884 3.781 ( -5.765 -1.340 1.073) 6.015 3.910 ( 11.620 5.029 0.129) 12.662 4.010 ( 4.231 -3.159 0.246) 5.286 4.266 ( 9.078 0.881 0.140) 9.121 4.399 ( 0.814 0.901 -0.717) 1.410 4.753 ( 6.638 -0.946 -0.924) 6.769 4.794 ( 1.114 -10.987 -1.970) 11.217 5.147 ( -2.773 6.005 -0.939) 6.681 5.184 ( -2.310 6.309 -0.562) 6.742 5.788 ( 1.098 -7.539 0.939) 7.676 5.873 ( -5.298 -5.981 -1.060) 8.061 5.989 ( 7.198 4.227 0.867) 8.392 6.320 ( -3.921 7.227 -1.924) 8.444 6.649 ( -0.096 3.989 -3.265) 5.156 6.783 ( -3.805 -1.747 0.642) 4.236 6.814 ( -7.626 -1.012 2.187) 7.998 6.912 ( -2.695 0.612 0.457) 2.801 6.962 ( -3.367 2.183 -1.601) 4.320 7.133 ( -14.605 2.306 3.071) 15.102 7.986 ( 9.898 5.035 0.292) 11.109 8.307 ( -3.096 0.795 1.480) 3.523 8.820 ( 3.466 -7.819 0.023) 8.553 8.856 ( 1.630 -11.124 0.667) 11.263 9.095 ( 6.763 0.139 -0.159) 6.766 9.317 ( -3.102 0.595 0.071) 3.160 9.464 ( 3.936 9.904 -1.348) 10.742 9.809 ( -11.530 2.437 -1.380) 11.865 10.307 ( 11.891 0.933 -5.209) 13.015 10.717 ( -8.317 -3.429 -6.587) 11.150 10.896 ( 5.074 -5.818 1.690) 7.902 11.225 ( -8.843 -6.678 8.259) 13.820======================= Grid point 94 (24/45) =======================q-point: (-0.50 0.12 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( -4.760 -2.358 -3.964) 6.629 1.260 ( 4.760 -2.358 -3.964) 6.629 1.464 ( -14.295 2.351 1.716) 14.588 1.464 ( 14.295 2.351 1.716) 14.588 1.555 ( -5.530 2.962 -2.553) 6.773 1.555 ( 5.530 2.962 -2.553) 6.773 1.830 ( -0.603 -0.919 -1.921) 2.213 1.830 ( 0.603 -0.919 -1.921) 2.213 1.872 ( -4.879 -0.609 -0.256) 4.924 1.872 ( 4.879 -0.609 -0.256) 4.924 1.971 ( -4.952 -6.333 0.712) 8.071 1.971 ( 4.952 -6.333 0.712) 8.071 2.059 ( -0.348 -0.124 1.083) 1.144 2.059 ( 0.348 -0.124 1.083) 1.144 2.138 ( -5.569 -2.057 1.611) 6.151 2.138 ( 5.569 -2.057 1.611) 6.151 2.355 ( -2.338 -4.865 6.257) 8.263 2.355 ( 2.338 -4.865 6.257) 8.263 2.840 ( -11.194 7.664 -3.389) 13.983 2.840 ( 11.194 7.664 -3.389) 13.983 3.250 ( -6.014 8.315 -0.943) 10.306 3.250 ( 6.014 8.315 -0.943) 10.306 3.643 ( -7.206 0.544 1.310) 7.344 3.643 ( 7.206 0.544 1.310) 7.344 4.060 ( -1.473 2.188 0.121) 2.640 4.060 ( 1.473 2.188 0.121) 2.640 4.390 ( -2.297 -0.622 -0.364) 2.407 4.390 ( 2.297 -0.622 -0.364) 2.407 4.805 ( -0.886 -9.631 -1.523) 9.790 4.805 ( 0.886 -9.631 -1.523) 9.790 5.138 ( -2.169 4.962 -0.552) 5.443 5.138 ( 2.169 4.962 -0.552) 5.443 5.788 ( -1.652 -3.664 0.380) 4.037 5.788 ( 1.652 -3.664 0.380) 4.037 6.203 ( -8.517 4.585 0.329) 9.678 6.203 ( 8.517 4.585 0.329) 9.678 6.673 ( -2.967 3.425 1.203) 4.688 6.673 ( 2.967 3.425 1.203) 4.688 6.815 ( -5.064 -0.562 -0.789) 5.155 6.815 ( 5.064 -0.562 -0.789) 5.155 6.951 ( -3.464 4.878 -1.115) 6.086 6.951 ( 3.464 4.878 -1.115) 6.086 8.181 ( -8.155 3.554 0.703) 8.924 8.181 ( 8.155 3.554 0.703) 8.924 8.868 ( -0.813 -12.698 0.225) 12.726 8.868 ( 0.813 -12.698 0.225) 12.726 9.228 ( -5.339 0.808 0.033) 5.400 9.228 ( 5.339 0.808 0.033) 5.400 9.593 ( -8.398 7.671 -1.791) 11.514 9.593 ( 8.398 7.671 -1.791) 11.514 10.530 ( -9.449 -1.981 -6.708) 11.756 10.530 ( 9.449 -1.981 -6.708) 11.756 11.040 ( -8.208 -6.944 6.294) 12.458 11.040 ( 8.208 -6.944 6.294) 12.458======================= Grid point 101 (25/45) =======================q-point: ( 0.25 0.25 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.882 ( 7.517 7.517 3.493) 11.190 0.995 ( 10.962 10.962 2.158) 15.652 1.225 ( 3.070 3.070 -2.280) 4.904 1.465 ( 5.271 5.271 -10.442) 12.829 1.631 ( 1.125 1.125 -5.280) 5.515 1.679 ( 0.612 0.612 -2.457) 2.605 1.734 ( 1.901 1.901 0.192) 2.695 1.826 ( 1.995 1.995 0.714) 2.910 1.853 ( -1.963 -1.963 -0.701) 2.863 1.936 ( -0.981 -0.981 2.228) 2.625 1.955 ( -1.556 -1.556 2.682) 3.469 1.988 ( -3.579 -3.579 3.323) 6.054 1.997 ( -2.373 -2.373 -0.669) 3.422 2.136 ( -5.190 -5.190 3.532) 8.145 2.137 ( -0.009 -0.009 -1.099) 1.099 2.166 ( -3.028 -3.028 1.486) 4.533 2.265 ( -1.314 -1.314 3.640) 4.087 2.432 ( -4.114 -4.114 3.678) 6.883 2.549 ( 8.293 8.293 -3.212) 12.159 3.186 ( 13.065 13.065 -0.925) 18.501 3.216 ( -4.097 -4.097 -2.893) 6.476 3.407 ( 6.374 6.374 2.010) 9.236 3.483 ( 3.822 3.822 -0.761) 5.458 3.773 ( 0.008 0.008 -1.086) 1.086 3.816 ( 8.681 8.681 0.564) 12.290 3.886 ( -3.745 -3.745 1.726) 5.570 4.193 ( 9.292 9.292 0.231) 13.142 4.438 ( 4.056 4.056 -1.083) 5.837 4.556 ( -8.175 -8.175 -3.278) 12.017 4.718 ( 4.475 4.475 -0.444) 6.344 5.276 ( 2.472 2.472 -0.733) 3.573 5.419 ( 2.876 2.876 0.709) 4.129 5.546 ( -0.904 -0.904 1.680) 2.111 5.802 ( -4.291 -4.291 -4.701) 7.677 5.995 ( -1.128 -1.128 1.813) 2.415 6.513 ( -1.454 -1.454 0.963) 2.270 6.692 ( 2.008 2.008 -5.559) 6.243 6.864 ( -5.829 -5.829 -1.838) 8.445 6.888 ( 3.352 3.352 -3.447) 5.862 6.938 ( -5.299 -5.299 1.247) 7.597 6.970 ( -0.118 -0.118 -0.701) 0.720 7.387 ( -9.076 -9.076 12.778) 18.112 7.951 ( 8.370 8.370 -0.405) 11.843 8.263 ( 1.134 1.134 -0.307) 1.633 8.690 ( -2.857 -2.857 0.126) 4.043 8.750 ( -3.797 -3.797 2.371) 5.870 9.017 ( 4.535 4.535 0.043) 6.414 9.359 ( -0.567 -0.567 0.018) 0.803 9.538 ( 4.615 4.615 -0.971) 6.598 9.967 ( -5.389 -5.389 -0.715) 7.654 10.173 ( 7.791 7.791 -4.825) 12.028 10.744 ( -3.376 -3.376 3.131) 5.710 10.780 ( -5.823 -5.823 -10.331) 13.211 11.242 ( -8.905 -8.905 8.559) 15.227======================= Grid point 102 (26/45) =======================q-point: ( 0.38 0.25 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.080 ( 9.836 1.009 1.589) 10.015 1.238 ( 9.248 7.290 0.711) 11.797 1.296 ( 5.193 3.098 -0.476) 6.065 1.528 ( 0.027 0.327 -6.523) 6.531 1.665 ( 4.131 -1.475 -3.745) 5.768 1.681 ( -1.585 0.645 -2.698) 3.195 1.768 ( -5.465 -3.193 0.837) 6.384 1.791 ( 0.980 -3.044 -1.289) 3.448 1.834 ( -3.678 -2.591 -0.140) 4.502 1.844 ( -2.525 1.511 -1.836) 3.469 1.913 ( -1.541 -3.958 2.306) 4.832 1.931 ( -2.721 -1.196 -1.143) 3.185 1.969 ( -0.057 -5.232 1.167) 5.361 2.005 ( -3.808 -1.633 1.427) 4.382 2.135 ( -0.168 -0.758 0.589) 0.974 2.185 ( 1.003 1.303 0.860) 1.856 2.272 ( 1.800 -0.003 7.464) 7.678 2.353 ( -2.699 -2.375 7.918) 8.696 2.749 ( 9.452 7.222 -5.175) 12.971 3.088 ( -7.066 -3.221 -4.292) 8.873 3.401 ( 6.663 14.431 -0.725) 15.911 3.501 ( -0.054 7.819 -0.719) 7.852 3.553 ( 6.126 4.899 2.361) 8.191 3.767 ( -2.875 0.374 0.884) 3.031 3.888 ( 5.270 -5.727 0.055) 7.783 4.031 ( 9.020 5.828 0.545) 10.753 4.355 ( -5.805 -8.922 -1.644) 10.771 4.391 ( 7.485 8.558 0.129) 11.370 4.574 ( 5.240 -2.327 -1.418) 5.906 4.719 ( -4.119 -4.450 -1.710) 6.300 5.265 ( -2.842 4.794 -0.821) 5.633 5.331 ( -6.317 6.403 1.442) 9.109 5.615 ( 3.900 -8.247 1.164) 9.196 5.724 ( -2.700 -7.631 -1.156) 8.177 6.115 ( 10.440 7.890 0.799) 13.110 6.448 ( -3.622 3.628 0.344) 5.138 6.713 ( -6.492 -3.443 -1.270) 7.458 6.750 ( -0.215 0.470 -1.750) 1.825 6.784 ( -3.240 1.555 -0.262) 3.603 6.946 ( 0.718 2.259 1.165) 2.641 7.038 ( 3.575 4.632 -2.067) 6.206 7.196 ( -7.969 3.944 3.916) 9.715 8.123 ( 7.769 7.203 -0.114) 10.595 8.307 ( 1.461 -1.008 0.483) 1.839 8.623 ( -2.977 -8.234 0.992) 8.811 8.664 ( -3.774 -7.641 0.901) 8.569 9.136 ( 6.098 3.037 0.201) 6.816 9.330 ( -2.297 0.573 -0.099) 2.370 9.626 ( 4.129 5.629 -0.997) 7.052 9.842 ( -6.018 0.349 -1.154) 6.137 10.329 ( 6.684 0.779 -6.912) 9.646 10.614 ( -7.393 -6.144 -7.682) 12.305 10.751 ( 2.406 -6.699 4.470) 8.405 11.042 ( -9.536 -9.879 7.886) 15.834======================= Grid point 103 (27/45) =======================q-point: (-0.50 0.25 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( -4.714 1.060 -0.347) 4.845 1.244 ( 4.714 1.060 -0.347) 4.845 1.534 ( -9.617 1.232 1.523) 9.815 1.534 ( 9.617 1.232 1.523) 9.815 1.575 ( -1.800 0.316 -1.403) 2.304 1.575 ( 1.800 0.316 -1.403) 2.304 1.790 ( -1.511 -3.825 -3.775) 5.583 1.790 ( 1.511 -3.825 -3.775) 5.583 1.817 ( -5.591 -3.391 -2.575) 7.028 1.817 ( 5.591 -3.391 -2.575) 7.028 1.886 ( -2.581 -0.162 -0.747) 2.691 1.886 ( 2.581 -0.162 -0.747) 2.691 1.967 ( -0.511 -4.462 0.790) 4.561 1.967 ( 0.511 -4.462 0.790) 4.561 2.166 ( -2.303 2.518 2.195) 4.058 2.166 ( 2.303 2.518 2.195) 4.058 2.313 ( -1.624 -0.932 8.823) 9.019 2.313 ( 1.624 -0.932 8.823) 9.019 2.931 ( -7.797 1.371 -5.940) 9.898 2.931 ( 7.797 1.371 -5.940) 9.898 3.481 ( -1.759 11.721 -0.523) 11.864 3.481 ( 1.759 11.721 -0.523) 11.864 3.678 ( -5.183 2.922 2.119) 6.316 3.678 ( 5.183 2.922 2.119) 6.316 4.031 ( -6.858 -5.204 -0.090) 8.609 4.031 ( 6.858 -5.204 -0.090) 8.609 4.407 ( -6.947 0.914 -0.754) 7.047 4.407 ( 6.947 0.914 -0.754) 7.047 4.645 ( -1.465 -3.019 -1.176) 3.556 4.645 ( 1.465 -3.019 -1.176) 3.556 5.235 ( -1.632 4.047 0.219) 4.369 5.235 ( 1.632 4.047 0.219) 4.369 5.678 ( -2.214 -6.231 0.285) 6.619 5.678 ( 2.214 -6.231 0.285) 6.619 6.336 ( -8.443 7.577 0.312) 11.348 6.336 ( 8.443 7.577 0.312) 11.348 6.644 ( -1.502 -4.660 -0.090) 4.897 6.644 ( 1.502 -4.660 -0.090) 4.897 6.891 ( -5.943 4.605 0.628) 7.544 6.891 ( 5.943 4.605 0.628) 7.544 7.090 ( -2.672 8.748 -0.951) 9.196 7.090 ( 2.672 8.748 -0.951) 9.196 8.268 ( -5.245 3.908 0.601) 6.569 8.268 ( 5.245 3.908 0.601) 6.569 8.604 ( -1.479 -10.975 0.582) 11.090 8.604 ( 1.479 -10.975 0.582) 11.090 9.255 ( -4.812 1.706 0.030) 5.105 9.255 ( 4.812 1.706 0.030) 5.105 9.723 ( -5.109 4.267 -1.274) 6.777 9.723 ( 5.109 4.267 -1.274) 6.777 10.465 ( -6.572 -4.314 -7.692) 10.999 10.465 ( 6.572 -4.314 -7.692) 10.999 10.858 ( -7.328 -9.078 6.927) 13.568 10.858 ( 7.328 -9.078 6.927) 13.568======================= Grid point 111 (28/45) =======================q-point: ( 0.38 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( 4.675 4.675 1.814) 6.856 1.350 ( 2.711 2.711 -1.255) 4.033 1.412 ( 3.813 3.813 0.887) 5.465 1.502 ( -2.495 -2.495 -1.982) 4.047 1.566 ( -3.289 -3.289 1.620) 4.925 1.683 ( -0.340 -0.340 -1.575) 1.646 1.716 ( 1.494 1.494 -5.570) 5.957 1.736 ( -1.848 -1.848 0.652) 2.694 1.812 ( -3.378 -3.378 -5.973) 7.649 1.822 ( -2.120 -2.120 3.952) 4.961 1.889 ( -0.629 -0.629 -1.966) 2.158 1.898 ( 1.131 1.131 -0.047) 1.601 1.921 ( -0.950 -0.950 -0.847) 1.588 1.982 ( -2.099 -2.099 2.124) 3.650 2.122 ( 1.464 1.464 1.046) 2.320 2.222 ( 0.900 0.900 1.707) 2.129 2.291 ( 1.313 1.313 6.520) 6.779 2.314 ( -1.096 -1.096 8.344) 8.486 2.868 ( 3.463 3.463 -7.696) 9.122 2.982 ( -5.283 -5.283 -5.158) 9.079 3.614 ( 3.215 3.215 3.502) 5.739 3.638 ( 4.401 4.401 0.449) 6.241 3.676 ( 7.645 7.645 -0.328) 10.817 3.809 ( 0.391 0.391 1.489) 1.588 3.819 ( 1.994 1.994 -1.555) 3.220 4.084 ( -10.725 -10.725 -0.963) 15.199 4.166 ( 6.114 6.114 0.494) 8.660 4.570 ( -8.814 -8.814 -1.705) 12.581 4.594 ( 8.797 8.797 0.142) 12.441 4.648 ( 5.684 5.684 -0.797) 8.078 5.317 ( -0.835 -0.835 -0.130) 1.188 5.373 ( -4.574 -4.574 1.773) 6.707 5.514 ( 1.261 1.261 0.147) 1.790 5.594 ( -3.413 -3.413 -1.117) 4.954 6.318 ( 10.731 10.731 0.738) 15.194 6.465 ( -0.756 -0.756 0.825) 1.350 6.598 ( -6.032 -6.032 -1.259) 8.623 6.737 ( -3.646 -3.646 0.865) 5.229 6.822 ( 2.792 2.792 -1.200) 4.126 6.979 ( -0.276 -0.276 1.711) 1.755 7.171 ( 7.661 7.661 -2.052) 11.026 7.284 ( 3.205 3.205 1.919) 4.922 8.259 ( 5.069 5.069 -0.144) 7.170 8.290 ( 0.229 0.229 -0.025) 0.325 8.489 ( -4.831 -4.831 0.279) 6.838 8.527 ( -5.292 -5.292 1.241) 7.586 9.214 ( 4.156 4.156 0.242) 5.882 9.334 ( -0.524 -0.524 -0.337) 0.815 9.718 ( 3.411 3.411 -0.463) 4.847 9.826 ( -1.658 -1.658 -0.867) 2.499 10.328 ( -0.542 -0.542 -7.140) 7.181 10.468 ( -7.106 -7.106 -7.355) 12.453 10.664 ( -0.894 -0.894 6.078) 6.208 10.842 ( -8.308 -8.308 6.433) 13.395======================= Grid point 112 (29/45) =======================q-point: (-0.50 0.38 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( -7.155 -0.073 0.686) 7.188 1.270 ( 7.155 -0.073 0.686) 7.188 1.449 ( -3.062 -3.612 -0.378) 4.750 1.449 ( 3.062 -3.612 -0.378) 4.750 1.654 ( -4.810 3.518 1.979) 6.280 1.654 ( 4.810 3.518 1.979) 6.280 1.730 ( -1.805 -1.888 -0.964) 2.784 1.730 ( 1.805 -1.888 -0.964) 2.784 1.764 ( -2.386 -1.338 -3.691) 4.594 1.764 ( 2.386 -1.338 -3.691) 4.594 1.891 ( -1.186 0.740 -1.221) 1.856 1.891 ( 1.186 0.740 -1.221) 1.856 1.937 ( -1.783 0.477 -0.148) 1.851 1.937 ( 1.783 0.477 -0.148) 1.851 2.192 ( -3.487 -0.219 2.696) 4.413 2.192 ( 3.487 -0.219 2.696) 4.413 2.308 ( -0.104 0.788 6.184) 6.235 2.308 ( 0.104 0.788 6.184) 6.235 2.909 ( -1.613 -3.010 -7.112) 7.889 2.909 ( 1.613 -3.010 -7.112) 7.889 3.660 ( -1.342 3.554 2.975) 4.825 3.660 ( 1.342 3.554 2.975) 4.825 3.779 ( -2.263 6.600 0.098) 6.978 3.779 ( 2.263 6.600 0.098) 6.978 3.914 ( -5.316 -3.914 -0.963) 6.672 3.914 ( 5.316 -3.914 -0.963) 6.672 4.353 ( -10.452 -4.380 -0.574) 11.347 4.353 ( 10.452 -4.380 -0.574) 11.347 4.719 ( -1.018 7.033 -0.217) 7.110 4.719 ( 1.018 7.033 -0.217) 7.110 5.286 ( -0.911 -0.025 0.522) 1.050 5.286 ( 0.911 -0.025 0.522) 1.050 5.559 ( -1.466 -3.826 -0.443) 4.122 5.559 ( 1.466 -3.826 -0.443) 4.122 6.470 ( -0.986 1.436 0.171) 1.750 6.470 ( 0.986 1.436 0.171) 1.750 6.577 ( -8.520 2.189 0.408) 8.806 6.577 ( 8.520 2.189 0.408) 8.806 6.921 ( -4.733 -1.610 0.748) 5.055 6.921 ( 4.733 -1.610 0.748) 5.055 7.294 ( -2.818 8.767 -0.357) 9.216 7.294 ( 2.818 8.767 -0.357) 9.216 8.312 ( -0.709 -0.377 0.120) 0.812 8.312 ( 0.709 -0.377 0.120) 0.813 8.444 ( -1.651 -3.466 0.324) 3.853 8.444 ( 1.651 -3.466 0.324) 3.853 9.296 ( -3.120 1.959 -0.199) 3.689 9.296 ( 3.120 1.959 -0.199) 3.689 9.780 ( -2.556 1.471 -0.509) 2.993 9.780 ( 2.556 1.471 -0.509) 2.993 10.349 ( -3.377 -5.950 -6.016) 9.111 10.349 ( 3.377 -5.950 -6.016) 9.111 10.706 ( -4.433 -4.689 5.229) 8.306 10.706 ( 4.433 -4.689 5.229) 8.306======================= Grid point 125 (30/45) =======================q-point: (-0.50 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( 0.000 0.000 0.614) 0.614 1.251 ( 0.000 0.000 0.614) 0.614 1.424 ( 0.000 0.000 -0.556) 0.556 1.424 ( 0.000 0.000 -0.556) 0.556 1.686 ( 0.000 0.000 1.263) 1.263 1.686 ( 0.000 0.000 1.263) 1.263 1.714 ( 0.000 0.000 5.054) 5.054 1.714 ( 0.000 0.000 5.054) 5.054 1.754 ( -0.000 -0.000 -7.576) 7.576 1.754 ( -0.000 -0.000 -7.576) 7.576 1.908 ( 0.000 0.000 0.635) 0.635 1.908 ( 0.000 0.000 0.635) 0.635 1.944 ( 0.000 0.000 -0.944) 0.944 1.944 ( 0.000 0.000 -0.944) 0.944 2.182 ( 0.000 0.000 2.251) 2.251 2.182 ( 0.000 0.000 2.251) 2.251 2.325 ( 0.000 0.000 4.304) 4.304 2.325 ( 0.000 0.000 4.304) 4.304 2.860 ( 0.000 0.000 -6.812) 6.812 2.860 ( 0.000 0.000 -6.812) 6.812 3.681 ( 0.000 0.000 3.567) 3.567 3.681 ( 0.000 0.000 3.567) 3.567 3.870 ( -0.000 -0.000 -0.877) 0.877 3.870 ( 0.000 0.000 -0.877) 0.877 3.879 ( 0.000 0.000 -0.661) 0.661 3.879 ( 0.000 0.000 -0.661) 0.661 4.295 ( 0.000 0.000 -0.160) 0.160 4.295 ( 0.000 0.000 -0.160) 0.160 4.817 ( 0.000 0.000 -0.002) 0.002 4.817 ( 0.000 0.000 -0.002) 0.002 5.261 ( 0.000 0.000 0.531) 0.531 5.261 ( 0.000 0.000 0.531) 0.531 5.528 ( 0.000 0.000 -0.854) 0.854 5.528 ( 0.000 0.000 -0.854) 0.854 6.449 ( 0.000 0.000 -0.046) 0.046 6.449 ( 0.000 0.000 -0.046) 0.046 6.657 ( -0.000 -0.000 1.234) 1.234 6.657 ( 0.000 0.000 1.234) 1.234 6.878 ( -0.000 -0.000 0.551) 0.551 6.878 ( 0.000 0.000 0.551) 0.551 7.397 ( 0.000 0.000 -0.049) 0.049 7.397 ( 0.000 0.000 -0.049) 0.049 8.293 ( 0.000 0.000 -0.070) 0.070 8.293 ( 0.000 0.000 -0.070) 0.070 8.421 ( 0.000 0.000 -0.126) 0.126 8.421 ( 0.000 0.000 -0.126) 0.126 9.321 ( 0.000 0.000 -0.510) 0.510 9.321 ( 0.000 0.000 -0.510) 0.510 9.795 ( 0.000 0.000 -0.121) 0.121 9.795 ( 0.000 0.000 -0.121) 0.121 10.273 ( -0.000 -0.000 -3.964) 3.964 10.273 ( 0.000 0.000 -3.964) 3.964 10.659 ( -0.000 -0.000 3.406) 3.406 10.659 ( 0.000 0.000 3.406) 3.406======================= Grid point 162 (31/45) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.434 ( 0.000 0.000 5.944) 5.944 0.434 ( 0.000 0.000 5.944) 5.944 0.941 ( 0.000 0.000 -4.187) 4.187 0.941 ( 0.000 0.000 -4.187) 4.187 1.043 ( -0.000 -0.000 17.353) 17.353 1.632 ( 0.000 0.000 0.627) 0.627 1.632 ( 0.000 0.000 0.627) 0.627 1.783 ( 0.000 0.000 1.291) 1.291 1.783 ( -0.000 0.000 1.291) 1.291 1.837 ( 0.000 0.000 -14.064) 14.064 1.957 ( 0.000 0.000 -0.498) 0.498 1.957 ( 0.000 0.000 -0.498) 0.498 2.036 ( -0.000 -0.000 0.961) 0.961 2.127 ( 0.000 0.000 0.406) 0.406 2.127 ( 0.000 0.000 0.406) 0.406 2.335 ( 0.000 0.000 0.196) 0.196 2.675 ( 0.000 0.000 0.511) 0.511 2.740 ( 0.000 0.000 -0.221) 0.221 2.742 ( -0.000 -0.000 -0.389) 0.389 2.742 ( 0.000 0.000 -0.389) 0.389 2.963 ( 0.000 0.000 1.923) 1.923 3.227 ( 0.000 0.000 0.124) 0.124 3.285 ( 0.000 0.000 -0.032) 0.032 3.285 ( 0.000 0.000 -0.032) 0.032 3.658 ( 0.000 0.000 -0.157) 0.157 4.048 ( 0.000 0.000 0.024) 0.024 4.048 ( -0.000 -0.000 0.024) 0.024 4.221 ( 0.000 0.000 0.322) 0.322 4.258 ( 0.000 0.000 -0.028) 0.028 4.258 ( 0.000 0.000 -0.028) 0.028 5.094 ( -0.000 -0.000 0.188) 0.188 5.094 ( 0.000 0.000 0.188) 0.188 5.259 ( 0.000 0.000 -0.146) 0.146 5.259 ( -0.000 0.000 -0.146) 0.146 6.590 ( 0.000 0.000 0.317) 0.317 6.609 ( 0.000 0.000 0.090) 0.090 6.609 ( -0.000 0.000 0.090) 0.090 6.875 ( 0.000 0.000 -0.245) 0.245 7.206 ( 0.000 0.000 -0.079) 0.079 7.206 ( 0.000 0.000 -0.079) 0.079 7.215 ( -0.000 -0.000 2.074) 2.074 7.409 ( -0.000 -0.000 -0.334) 0.334 8.086 ( 0.000 0.000 -2.138) 2.138 8.473 ( 0.000 0.000 0.033) 0.033 8.535 ( -0.000 -0.000 -0.040) 0.040 9.134 ( 0.000 0.000 0.182) 0.182 9.292 ( -0.000 -0.000 -0.214) 0.214 9.292 ( 0.000 0.000 -0.214) 0.214 9.393 ( 0.000 0.000 0.246) 0.246 9.393 ( 0.000 0.000 0.246) 0.246 10.443 ( 0.000 0.000 0.397) 0.397 10.758 ( 0.000 0.000 -1.440) 1.440 11.050 ( 0.000 0.000 -2.479) 2.479 11.709 ( 0.000 0.000 2.783) 2.783======================= Grid point 163 (32/45) =======================q-point: ( 0.12 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( 10.627 0.000 6.981) 12.715 0.613 ( 14.116 0.000 3.539) 14.552 0.852 ( -0.073 0.000 -3.097) 3.098 1.051 ( 9.617 0.000 -3.491) 10.231 1.256 ( 10.886 0.000 8.227) 13.645 1.665 ( 3.041 0.000 0.722) 3.126 1.707 ( -2.510 0.000 0.210) 2.519 1.769 ( 5.910 0.000 -0.939) 5.984 1.781 ( -0.202 0.000 1.154) 1.171 1.844 ( 3.417 0.000 -9.357) 9.961 2.005 ( 3.787 0.000 -0.613) 3.836 2.010 ( 3.116 0.000 0.137) 3.119 2.031 ( 0.188 0.000 0.326) 0.376 2.116 ( -1.117 0.000 0.096) 1.121 2.132 ( 1.040 0.000 0.520) 1.162 2.375 ( 2.752 0.000 0.488) 2.795 2.499 ( -12.189 0.000 -0.282) 12.192 2.644 ( -8.788 0.000 1.849) 8.980 2.690 ( -4.611 0.000 -0.323) 4.622 2.706 ( -4.522 0.000 1.681) 4.824 2.988 ( 11.732 0.000 -0.613) 11.748 3.237 ( -4.463 0.000 -0.002) 4.463 3.326 ( 8.784 0.000 0.077) 8.785 3.349 ( 4.763 0.000 -0.233) 4.768 3.734 ( 6.637 0.000 -0.143) 6.639 4.068 ( -0.432 0.000 0.316) 0.535 4.069 ( 2.137 0.000 0.068) 2.138 4.217 ( 2.635 0.000 0.598) 2.702 4.276 ( 1.670 0.000 -0.099) 1.673 4.583 ( 14.828 0.000 -3.831) 15.314 5.072 ( -2.040 0.000 0.166) 2.047 5.238 ( -1.966 0.000 -0.149) 1.972 5.360 ( 9.140 0.000 0.072) 9.141 5.450 ( 28.148 0.000 -4.573) 28.517 6.467 ( -11.131 0.000 0.081) 11.131 6.471 ( -10.654 0.000 0.150) 10.655 6.593 ( -0.974 0.000 -0.735) 1.220 6.902 ( 0.938 0.000 -0.137) 0.948 7.127 ( -6.263 0.000 0.162) 6.265 7.146 ( -4.986 0.000 -0.002) 4.986 7.181 ( -3.431 0.000 1.374) 3.696 7.501 ( 7.961 0.000 -0.087) 7.962 8.106 ( -0.849 0.000 -1.515) 1.737 8.576 ( 8.673 0.000 0.016) 8.673 8.595 ( 5.403 0.000 -0.035) 5.403 8.932 ( -29.138 0.000 5.809) 29.711 9.099 ( -2.547 0.000 0.381) 2.575 9.285 ( -0.694 0.000 -0.197) 0.721 9.388 ( -0.506 0.000 0.220) 0.552 9.552 ( 13.695 0.000 -0.673) 13.712 10.351 ( -8.440 0.000 0.433) 8.451 10.727 ( -0.957 0.000 -2.945) 3.096 10.988 ( -4.633 0.000 -1.681) 4.929 11.678 ( -2.965 0.000 2.874) 4.129======================= Grid point 164 (33/45) =======================q-point: ( 0.25 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( 10.779 0.000 7.207) 12.967 0.943 ( 15.949 0.000 1.214) 15.996 0.966 ( 8.568 0.000 -7.821) 11.601 1.302 ( 12.949 0.000 -2.270) 13.147 1.356 ( -1.569 0.000 -1.421) 2.116 1.733 ( 4.953 0.000 2.760) 5.670 1.755 ( 4.688 0.000 0.605) 4.727 1.775 ( 0.253 0.000 1.185) 1.211 1.808 ( 1.645 0.000 -4.064) 4.385 1.932 ( -1.748 0.000 0.689) 1.879 2.032 ( -4.005 0.000 2.037) 4.493 2.042 ( -0.943 0.000 -0.420) 1.033 2.079 ( 0.327 0.000 0.311) 0.451 2.127 ( 8.565 0.000 -0.296) 8.570 2.227 ( 8.012 0.000 0.264) 8.016 2.279 ( -6.283 0.000 0.010) 6.283 2.408 ( -0.321 0.000 1.383) 1.419 2.476 ( -3.528 0.000 -0.759) 3.609 2.556 ( -7.950 0.000 -0.225) 7.953 2.765 ( 6.308 0.000 -0.058) 6.308 3.102 ( -8.180 0.000 0.046) 8.180 3.234 ( 11.386 0.000 -0.321) 11.390 3.415 ( 0.049 0.000 -0.124) 0.133 3.568 ( 13.317 0.000 0.009) 13.317 3.896 ( 7.364 0.000 -0.135) 7.365 3.976 ( -6.630 0.000 0.692) 6.666 4.152 ( 6.039 0.000 0.189) 6.042 4.325 ( 2.724 0.000 -0.225) 2.733 4.417 ( 14.714 0.000 1.161) 14.759 4.820 ( 9.416 0.000 -3.874) 10.181 5.015 ( -3.108 0.000 0.117) 3.110 5.174 ( -4.125 0.000 -0.158) 4.128 5.618 ( 14.492 0.000 0.627) 14.506 5.935 ( 15.368 0.000 -4.891) 16.128 6.189 ( -14.614 0.000 0.069) 14.614 6.201 ( -13.024 0.000 -0.003) 13.024 6.575 ( -1.096 0.000 -2.133) 2.398 6.891 ( -1.694 0.000 -0.026) 1.694 6.976 ( -7.410 0.000 -0.635) 7.438 7.025 ( -5.904 0.000 0.052) 5.905 7.079 ( -6.116 0.000 1.563) 6.312 7.707 ( 10.514 0.000 0.388) 10.521 7.795 ( -29.865 0.000 2.718) 29.989 8.474 ( -9.078 0.000 3.986) 9.915 8.742 ( 7.946 0.000 -0.032) 7.946 8.790 ( 10.587 0.000 -0.001) 10.587 9.081 ( 1.848 0.000 -0.195) 1.859 9.259 ( -1.785 0.000 -0.151) 1.792 9.367 ( -1.656 0.000 0.157) 1.663 9.869 ( 12.497 0.000 -2.288) 12.704 10.119 ( -10.790 0.000 0.568) 10.805 10.732 ( -0.851 0.000 -4.926) 4.999 10.908 ( -0.590 0.000 0.808) 1.000 11.582 ( -6.143 0.000 3.069) 6.866======================= Grid point 165 (34/45) =======================q-point: ( 0.38 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.034 ( 9.396 0.000 2.186) 9.647 1.162 ( 10.240 0.000 -5.237) 11.501 1.258 ( 13.310 0.000 0.061) 13.310 1.289 ( -2.845 0.000 -3.465) 4.484 1.528 ( 5.608 0.000 -1.035) 5.703 1.740 ( -6.396 0.000 -1.238) 6.514 1.775 ( 2.384 0.000 0.184) 2.391 1.850 ( -5.915 0.000 0.966) 5.993 1.865 ( -2.792 0.000 -0.077) 2.793 1.899 ( 7.856 0.000 1.272) 7.959 1.930 ( 5.503 0.000 1.672) 5.752 1.991 ( -3.423 0.000 -0.461) 3.454 2.091 ( -0.363 0.000 1.036) 1.098 2.202 ( -1.270 0.000 1.501) 1.966 2.254 ( 0.429 0.000 2.929) 2.960 2.341 ( -8.690 0.000 -0.033) 8.690 2.433 ( 4.194 0.000 1.735) 4.539 2.445 ( 8.570 0.000 -0.048) 8.570 2.476 ( 1.831 0.000 -2.538) 3.130 2.901 ( -10.500 0.000 0.064) 10.500 2.936 ( 9.247 0.000 -0.774) 9.279 3.334 ( -7.263 0.000 -0.338) 7.271 3.464 ( 10.174 0.000 0.164) 10.175 3.825 ( -7.386 0.000 0.736) 7.423 3.848 ( 11.882 0.000 -0.050) 11.882 4.011 ( 3.304 0.000 -0.108) 3.306 4.307 ( 7.320 0.000 0.210) 7.323 4.381 ( 2.339 0.000 -0.227) 2.350 4.759 ( 15.658 0.000 0.906) 15.685 4.956 ( -1.961 0.000 0.061) 1.962 4.989 ( 5.631 0.000 -3.559) 6.662 5.065 ( -5.945 0.000 -0.150) 5.947 5.917 ( -9.558 0.000 0.019) 9.558 5.935 ( 14.372 0.000 1.084) 14.413 5.951 ( -9.736 0.000 0.003) 9.736 6.149 ( 6.004 0.000 -1.778) 6.261 6.549 ( -0.241 0.000 -2.069) 2.083 6.829 ( -6.351 0.000 -0.072) 6.352 6.852 ( -1.437 0.000 0.025) 1.437 6.912 ( -4.448 0.000 0.029) 4.448 6.929 ( -7.591 0.000 1.895) 7.824 7.144 ( -26.169 0.000 0.611) 26.176 7.939 ( 10.683 0.000 0.285) 10.687 8.330 ( -7.215 0.000 1.105) 7.300 8.910 ( 7.500 0.000 -0.045) 7.500 8.991 ( 7.632 0.000 -0.009) 7.632 9.196 ( 8.710 0.000 -1.012) 8.768 9.211 ( -2.330 0.000 -0.085) 2.332 9.313 ( -3.496 0.000 0.089) 3.497 9.740 ( -15.151 0.000 -1.223) 15.201 10.226 ( 11.946 0.000 -1.730) 12.071 10.631 ( -7.318 0.000 -3.678) 8.191 11.010 ( 8.422 0.000 1.780) 8.608 11.420 ( -8.979 0.000 3.058) 9.485======================= Grid point 166 (35/45) =======================q-point: (-0.50 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( -4.861 0.000 -3.531) 6.008 1.176 ( 4.861 0.000 -3.531) 6.008 1.475 ( -14.791 0.000 0.601) 14.804 1.475 ( 14.791 0.000 0.601) 14.804 1.485 ( -7.658 0.000 -0.312) 7.665 1.485 ( 7.658 0.000 -0.312) 7.665 1.821 ( -1.059 0.000 -0.622) 1.228 1.821 ( 1.059 0.000 -0.622) 1.228 1.885 ( -5.881 0.000 0.151) 5.883 1.885 ( 5.881 0.000 0.151) 5.883 2.040 ( -4.149 0.000 1.177) 4.313 2.040 ( 4.149 0.000 1.177) 4.313 2.111 ( -11.138 0.000 0.080) 11.138 2.111 ( 11.138 0.000 0.080) 11.138 2.220 ( -2.316 0.000 2.143) 3.155 2.220 ( 2.316 0.000 2.143) 3.155 2.499 ( -0.876 0.000 0.248) 0.911 2.499 ( 0.876 0.000 0.248) 0.911 2.669 ( -11.103 0.000 0.025) 11.103 2.669 ( 11.103 0.000 0.025) 11.103 3.142 ( -9.968 0.000 -0.777) 9.999 3.142 ( 9.968 0.000 -0.777) 9.999 3.660 ( -8.415 0.000 0.560) 8.434 3.660 ( 8.415 0.000 0.560) 8.434 4.018 ( -3.483 0.000 -0.085) 3.484 4.018 ( 3.483 0.000 -0.085) 3.484 4.404 ( -1.160 0.000 -0.000) 1.160 4.404 ( 1.160 0.000 -0.000) 1.160 4.959 ( -2.860 0.000 -0.049) 2.861 4.959 ( 2.860 0.000 -0.049) 2.861 5.000 ( -5.667 0.000 -1.363) 5.828 5.000 ( 5.667 0.000 -1.363) 5.828 5.826 ( -1.230 0.000 0.010) 1.230 5.826 ( 1.230 0.000 0.010) 1.230 6.165 ( -5.647 0.000 0.384) 5.660 6.165 ( 5.647 0.000 0.384) 5.660 6.645 ( -10.134 0.000 1.098) 10.193 6.645 ( 10.134 0.000 1.098) 10.193 6.841 ( -2.610 0.000 -1.596) 3.059 6.841 ( 2.610 0.000 -1.596) 3.059 6.849 ( -1.382 0.000 0.021) 1.383 6.849 ( 1.382 0.000 0.021) 1.383 8.153 ( -9.383 0.000 0.382) 9.391 8.153 ( 9.383 0.000 0.382) 9.391 9.039 ( -3.717 0.000 -0.059) 3.717 9.039 ( 3.717 0.000 -0.059) 3.717 9.225 ( -4.131 0.000 0.030) 4.131 9.225 ( 4.131 0.000 0.030) 4.131 9.432 ( -13.279 0.000 -1.348) 13.347 9.432 ( 13.279 0.000 -1.348) 13.347 10.453 ( -9.443 0.000 -2.593) 9.793 10.453 ( 9.443 0.000 -2.593) 9.793 11.214 ( -10.169 0.000 2.591) 10.494 11.214 ( 10.169 0.000 2.591) 10.494======================= Grid point 172 (36/45) =======================q-point: ( 0.12 0.12 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 7.575 7.575 4.092) 11.467 0.745 ( 7.828 7.828 9.065) 14.309 0.935 ( 6.294 6.294 -7.186) 11.439 1.021 ( 3.342 3.342 -3.173) 5.693 1.406 ( 8.007 8.007 3.644) 11.896 1.639 ( 0.300 0.300 0.192) 0.465 1.727 ( -1.649 -1.649 0.414) 2.368 1.733 ( 0.864 0.864 1.015) 1.589 1.817 ( 1.948 1.948 -5.890) 6.503 1.919 ( -1.610 -1.610 -0.532) 2.338 1.958 ( 9.270 9.270 -0.843) 13.137 2.032 ( -0.357 -0.357 1.183) 1.286 2.091 ( -1.718 -1.718 0.200) 2.438 2.108 ( 1.575 1.575 -0.357) 2.256 2.173 ( 3.855 3.855 1.034) 5.548 2.364 ( -0.891 -0.891 -0.304) 1.296 2.431 ( -6.445 -6.445 0.662) 9.138 2.534 ( -8.086 -8.086 0.070) 11.436 2.640 ( -3.840 -3.840 0.232) 5.435 2.739 ( 4.433 4.433 0.929) 6.337 3.088 ( 8.362 8.362 0.048) 11.826 3.276 ( -0.662 -0.662 -0.616) 1.121 3.342 ( 2.427 2.427 -0.128) 3.435 3.418 ( 8.123 8.123 0.086) 11.488 3.796 ( 4.741 4.741 -0.158) 6.706 3.963 ( -2.304 -2.304 -0.009) 3.259 4.090 ( -3.220 -3.220 0.689) 4.606 4.298 ( 1.861 1.861 -0.249) 2.643 4.333 ( 9.842 9.842 0.691) 13.936 4.606 ( 2.382 2.382 -3.225) 4.664 5.150 ( 2.395 2.395 -0.105) 3.389 5.310 ( 2.320 2.320 0.094) 3.283 5.372 ( 5.161 5.161 0.045) 7.299 5.618 ( 13.314 13.314 -5.676) 19.665 6.359 ( -9.729 -9.729 0.202) 13.761 6.451 ( -1.592 -1.592 -1.794) 2.880 6.583 ( -1.073 -1.073 0.241) 1.537 6.864 ( -2.123 -2.123 -0.335) 3.020 7.083 ( -4.843 -4.843 0.287) 6.856 7.083 ( -4.081 -4.081 0.069) 5.772 7.148 ( -3.361 -3.361 0.649) 4.798 7.584 ( 7.188 7.188 0.068) 10.166 8.160 ( 2.741 2.741 -1.186) 4.053 8.503 ( -18.958 -18.958 5.499) 27.369 8.639 ( 3.769 3.769 -0.101) 5.332 8.724 ( -1.454 -1.454 2.050) 2.903 9.051 ( -3.416 -3.416 1.190) 4.975 9.351 ( 2.733 2.733 -0.331) 3.879 9.385 ( -0.321 -0.321 0.061) 0.458 9.677 ( 10.788 10.788 -1.083) 15.295 10.274 ( -7.013 -7.013 0.412) 9.926 10.709 ( -0.677 -0.677 -3.663) 3.786 10.937 ( -4.166 -4.166 -1.236) 6.020 11.639 ( -3.709 -3.709 2.955) 6.021======================= Grid point 173 (37/45) =======================q-point: ( 0.25 0.12 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.845 ( 10.570 3.671 4.128) 11.926 0.930 ( 10.634 2.927 3.063) 11.447 1.090 ( 8.629 6.758 -4.378) 11.802 1.196 ( 9.149 -2.677 -4.566) 10.570 1.477 ( 0.716 4.814 -2.470) 5.458 1.676 ( 2.359 -3.361 -0.215) 4.112 1.734 ( 2.522 -1.530 0.708) 3.033 1.776 ( 0.677 1.690 -0.333) 1.850 1.878 ( 5.618 5.242 0.485) 7.699 1.944 ( 2.028 -4.934 -0.597) 5.368 1.979 ( -3.545 2.221 0.909) 4.281 2.031 ( -4.621 -1.227 0.150) 4.783 2.104 ( -1.320 0.894 0.085) 1.596 2.144 ( 4.035 -0.321 3.534) 5.373 2.235 ( -1.022 -0.363 -0.731) 1.308 2.300 ( 0.618 -0.082 1.833) 1.936 2.362 ( -1.173 -4.403 -0.324) 4.568 2.384 ( -2.747 -2.794 -1.651) 4.252 2.550 ( -4.136 -1.377 0.969) 4.466 2.896 ( 9.249 11.319 -0.044) 14.617 3.176 ( -6.771 4.205 -0.825) 8.013 3.293 ( 9.893 5.522 0.132) 11.330 3.407 ( 0.545 0.212 -0.325) 0.669 3.643 ( 12.555 6.534 0.116) 14.154 3.852 ( 0.676 -5.128 -0.168) 5.175 3.991 ( -1.739 0.219 0.713) 1.892 4.067 ( 7.912 -1.047 0.292) 7.987 4.347 ( 2.466 2.151 -0.414) 3.298 4.563 ( 10.870 8.873 0.911) 14.062 4.675 ( 3.705 -8.487 -2.946) 9.718 5.151 ( -1.148 7.545 -0.496) 7.648 5.271 ( -3.777 8.190 0.100) 9.019 5.608 ( 13.746 -0.987 0.653) 13.797 5.825 ( 4.813 -6.723 -3.041) 8.810 6.116 ( -11.589 -5.814 0.119) 12.967 6.375 ( -5.097 11.883 -1.461) 13.013 6.565 ( -0.379 -0.587 -2.012) 2.130 6.854 ( 0.203 -2.711 0.413) 2.750 6.949 ( -6.760 -3.370 -1.182) 7.646 6.996 ( -4.098 -1.932 0.142) 4.533 7.050 ( -5.269 -2.915 0.945) 6.096 7.758 ( -5.954 1.640 3.718) 7.208 7.799 ( -15.693 1.454 1.017) 15.793 8.340 ( 2.766 -9.025 1.643) 9.582 8.731 ( 4.674 -1.068 -0.033) 4.795 8.823 ( 4.825 1.803 0.787) 5.211 8.994 ( 0.051 -3.317 0.253) 3.327 9.366 ( -1.316 0.190 0.252) 1.353 9.392 ( 1.387 7.214 -0.703) 7.380 9.925 ( 8.308 4.395 -2.416) 9.705 10.088 ( -7.055 -2.550 0.444) 7.515 10.700 ( -1.985 -2.793 -4.788) 5.888 10.864 ( -0.474 -3.589 0.908) 3.733 11.523 ( -7.099 -5.409 3.093) 9.445======================= Grid point 174 (38/45) =======================q-point: ( 0.38 0.12 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( 8.310 1.950 0.639) 8.560 1.171 ( 10.704 2.004 -0.732) 10.914 1.259 ( 4.398 -0.202 -0.106) 4.404 1.324 ( 7.407 3.541 -4.475) 9.350 1.557 ( 4.326 1.945 -1.767) 5.061 1.719 ( 3.148 -3.704 -0.182) 4.865 1.756 ( -3.847 0.954 -1.783) 4.346 1.809 ( 1.927 -2.033 1.334) 3.103 1.847 ( -6.832 -1.136 -0.108) 6.926 1.894 ( -2.594 -1.460 0.250) 2.987 1.959 ( -2.105 -2.462 -0.344) 3.257 2.016 ( 5.264 5.578 2.379) 8.030 2.068 ( -1.023 -3.147 0.448) 3.339 2.149 ( -1.370 -7.201 2.864) 7.870 2.172 ( -6.066 -2.271 0.830) 6.531 2.232 ( -4.354 -8.242 -2.734) 9.714 2.418 ( 5.988 0.839 5.552) 8.209 2.491 ( -0.359 0.664 1.688) 1.849 2.524 ( 9.334 4.978 -2.864) 10.959 2.997 ( -9.599 5.142 -1.551) 10.999 3.086 ( 7.756 12.381 -0.728) 14.628 3.350 ( -4.957 2.738 -0.520) 5.687 3.495 ( 8.940 3.230 0.531) 9.521 3.801 ( -5.245 -1.580 0.591) 5.510 3.912 ( 11.572 5.404 0.078) 12.772 4.017 ( 3.854 -2.640 0.245) 4.677 4.269 ( 8.764 0.595 0.101) 8.785 4.385 ( 0.909 0.224 -0.455) 1.041 4.734 ( 3.551 -9.383 -0.707) 10.058 4.755 ( 4.045 -4.312 -1.200) 6.033 5.128 ( -0.833 6.379 -0.586) 6.459 5.178 ( -4.040 8.461 -0.099) 9.376 5.814 ( 0.180 -6.885 1.374) 7.023 5.847 ( -2.407 -6.715 -1.359) 7.262 6.007 ( 7.536 4.290 0.618) 8.693 6.291 ( -2.536 9.355 -0.726) 9.720 6.586 ( 3.181 3.904 -2.143) 5.473 6.790 ( -5.120 -3.341 0.519) 6.136 6.827 ( -5.431 -2.434 -0.623) 5.984 6.928 ( -2.032 1.460 0.379) 2.531 6.962 ( -2.943 2.329 1.017) 3.888 7.176 ( -23.686 2.968 0.930) 23.890 7.992 ( 10.211 4.755 0.210) 11.266 8.335 ( -3.932 0.092 0.862) 4.026 8.823 ( 3.652 -7.283 0.180) 8.149 8.866 ( 0.893 -10.347 0.291) 10.389 9.092 ( 7.015 0.599 -0.093) 7.041 9.319 ( -3.169 0.483 0.090) 3.207 9.437 ( 3.331 9.842 -0.902) 10.429 9.777 ( -11.970 2.542 -1.225) 12.298 10.226 ( 10.369 -0.004 -2.018) 10.564 10.591 ( -7.108 -3.679 -3.669) 8.804 10.953 ( 7.429 -4.994 1.900) 9.151 11.346 ( -9.409 -6.765 3.041) 11.980======================= Grid point 175 (39/45) =======================q-point: (-0.50 0.12 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( -4.170 1.163 -2.387) 4.943 1.185 ( 4.170 1.163 -2.387) 4.943 1.489 ( -6.054 2.048 0.332) 6.400 1.489 ( 6.054 2.048 0.332) 6.400 1.524 ( -2.611 2.505 -0.232) 3.626 1.524 ( 2.611 2.505 -0.232) 3.626 1.796 ( -0.811 -2.277 -1.098) 2.655 1.796 ( 0.811 -2.277 -1.098) 2.655 1.872 ( -5.778 -0.782 0.100) 5.831 1.872 ( 5.778 -0.782 0.100) 5.831 1.979 ( -7.715 -9.226 0.137) 12.028 1.979 ( 7.715 -9.226 0.137) 12.028 2.077 ( -0.143 -1.356 0.476) 1.444 2.077 ( 0.143 -1.356 0.476) 1.444 2.163 ( -2.778 -1.596 0.667) 3.273 2.163 ( 2.778 -1.596 0.667) 3.273 2.487 ( -1.003 0.200 4.724) 4.834 2.487 ( 1.003 0.200 4.724) 4.834 2.765 ( -11.942 4.514 -2.938) 13.101 2.765 ( 11.942 4.514 -2.938) 13.101 3.230 ( -6.058 8.533 -0.691) 10.487 3.230 ( 6.058 8.533 -0.691) 10.487 3.666 ( -7.245 1.006 0.690) 7.347 3.666 ( 7.245 1.006 0.690) 7.347 4.062 ( -1.536 2.543 0.094) 2.972 4.062 ( 1.536 2.543 0.094) 2.972 4.383 ( -1.758 -1.202 -0.244) 2.143 4.383 ( 1.758 -1.202 -0.244) 2.143 4.775 ( -1.198 -10.010 -0.968) 10.128 4.775 ( 1.198 -10.010 -0.968) 10.128 5.128 ( -1.055 5.886 -0.284) 5.987 5.128 ( 1.055 5.886 -0.284) 5.987 5.795 ( -0.776 -3.361 0.219) 3.456 5.795 ( 0.776 -3.361 0.219) 3.456 6.210 ( -6.992 4.354 0.223) 8.240 6.210 ( 6.992 4.354 0.223) 8.240 6.702 ( -4.797 2.525 1.274) 5.569 6.702 ( 4.797 2.525 1.274) 5.569 6.792 ( -7.881 0.372 -1.086) 7.965 6.792 ( 7.881 0.372 -1.086) 7.965 6.929 ( -1.633 4.912 -0.646) 5.217 6.929 ( 1.633 4.912 -0.646) 5.217 8.195 ( -8.627 3.606 0.414) 9.359 8.195 ( 8.627 3.606 0.414) 9.359 8.873 ( -0.847 -12.200 0.162) 12.230 8.873 ( 0.847 -12.200 0.162) 12.230 9.229 ( -5.422 0.854 0.045) 5.489 9.229 ( 5.422 0.854 0.045) 5.489 9.555 ( -8.227 7.880 -1.303) 11.466 9.555 ( 8.227 7.880 -1.303) 11.466 10.425 ( -8.491 -2.567 -2.743) 9.285 10.425 ( 8.491 -2.567 -2.743) 9.285 11.139 ( -9.718 -6.658 2.635) 12.071 11.139 ( 9.718 -6.658 2.635) 12.071======================= Grid point 182 (40/45) =======================q-point: ( 0.25 0.25 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( 6.684 6.684 2.496) 9.777 1.064 ( 8.982 8.982 4.024) 13.324 1.178 ( 3.734 3.734 -1.664) 5.537 1.267 ( 6.478 6.478 -7.457) 11.813 1.536 ( 1.377 1.377 -2.721) 3.346 1.638 ( -0.043 -0.043 -1.133) 1.135 1.739 ( 2.137 2.137 0.193) 3.028 1.828 ( 0.910 0.910 -0.264) 1.314 1.837 ( -2.039 -2.039 -0.568) 2.940 1.991 ( -2.649 -2.649 -0.072) 3.747 1.996 ( -3.129 -3.129 1.780) 4.769 1.997 ( -1.369 -1.369 1.079) 2.216 2.031 ( -1.402 -1.402 2.469) 3.167 2.122 ( 0.027 0.027 -0.378) 0.380 2.165 ( -6.424 -6.424 -2.064) 9.316 2.202 ( -4.501 -4.501 2.028) 6.681 2.340 ( 3.132 3.132 3.268) 5.504 2.478 ( 5.780 5.780 -2.399) 8.519 2.513 ( -0.552 -0.552 2.305) 2.434 3.164 ( -5.207 -5.207 -1.548) 7.525 3.168 ( 12.749 12.749 -0.524) 18.037 3.442 ( 7.774 7.774 1.068) 11.046 3.464 ( 3.486 3.486 -0.746) 4.986 3.753 ( -1.722 -1.722 -0.650) 2.520 3.823 ( 9.854 9.854 0.174) 13.937 3.922 ( -3.554 -3.554 1.199) 5.168 4.198 ( 9.361 9.361 0.159) 13.239 4.417 ( 3.815 3.815 -0.699) 5.440 4.496 ( -7.186 -7.186 -1.792) 10.320 4.708 ( 3.109 3.109 -0.371) 4.413 5.263 ( 2.460 2.460 -0.361) 3.497 5.431 ( 2.950 2.950 0.361) 4.188 5.589 ( 0.932 0.932 2.027) 2.418 5.715 ( -3.000 -3.000 -3.027) 5.211 6.020 ( -0.950 -0.950 0.558) 1.454 6.533 ( -1.185 -1.185 0.670) 1.805 6.589 ( 4.747 4.747 -3.077) 7.385 6.835 ( -6.457 -6.457 -0.827) 9.169 6.850 ( 3.542 3.542 -0.596) 5.045 6.955 ( -5.298 -5.298 0.404) 7.503 6.968 ( -0.493 -0.493 -0.002) 0.698 7.584 ( -14.672 -14.672 5.305) 21.417 7.938 ( 8.475 8.475 -0.574) 12.000 8.257 ( 1.503 1.503 -0.204) 2.135 8.699 ( -1.976 -1.976 0.417) 2.825 8.791 ( -4.698 -4.698 1.233) 6.758 9.018 ( 4.817 4.817 0.073) 6.813 9.359 ( -0.746 -0.746 0.035) 1.056 9.519 ( 4.738 4.738 -0.621) 6.729 9.941 ( -4.657 -4.657 -1.275) 6.708 10.101 ( 5.187 5.187 -1.601) 7.508 10.616 ( -5.336 -5.336 -4.334) 8.703 10.801 ( -1.207 -1.207 1.531) 2.293 11.365 ( -9.155 -9.155 3.065) 13.305======================= Grid point 183 (41/45) =======================q-point: ( 0.38 0.25 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( 7.204 2.917 0.829) 7.816 1.252 ( 3.490 4.164 0.645) 5.471 1.301 ( 11.359 5.285 0.741) 12.550 1.396 ( 5.649 3.027 -4.627) 7.905 1.590 ( 4.404 1.269 -2.064) 5.026 1.654 ( 0.718 -1.619 -0.617) 1.875 1.761 ( -3.158 -1.641 -0.614) 3.612 1.790 ( -6.776 -6.380 -0.190) 9.309 1.808 ( 2.378 0.611 -0.492) 2.504 1.831 ( -7.227 -1.662 -0.157) 7.417 1.910 ( -2.407 -1.538 -0.634) 2.926 1.974 ( -5.169 -8.423 2.089) 10.101 1.989 ( -0.984 -5.291 0.540) 5.409 2.027 ( -5.869 0.025 0.750) 5.917 2.159 ( 2.705 3.071 1.137) 4.247 2.191 ( 2.112 0.337 -0.219) 2.150 2.422 ( 3.284 -1.073 5.196) 6.240 2.495 ( 0.209 -0.024 5.482) 5.486 2.624 ( 6.988 4.173 -6.100) 10.172 3.005 ( -9.022 -4.027 -2.664) 10.232 3.385 ( 7.048 14.349 -0.599) 15.998 3.486 ( -0.467 9.095 -0.531) 9.122 3.598 ( 6.567 5.885 1.448) 8.936 3.774 ( 0.078 -1.071 -0.123) 1.081 3.895 ( 3.152 -5.660 0.486) 6.496 4.041 ( 8.755 6.053 0.298) 10.648 4.324 ( -5.351 -9.294 -0.943) 10.766 4.393 ( 7.369 9.037 0.053) 11.661 4.547 ( 5.703 -1.208 -0.837) 5.889 4.685 ( -4.470 -5.098 -1.099) 6.868 5.253 ( -2.421 5.214 -0.289) 5.756 5.355 ( -6.714 7.291 0.678) 9.934 5.647 ( 2.534 -8.511 1.825) 9.065 5.691 ( -0.147 -7.751 -1.834) 7.966 6.131 ( 10.115 7.755 0.550) 12.757 6.455 ( -4.440 4.999 0.242) 6.690 6.695 ( -5.704 -5.487 -0.437) 7.927 6.704 ( 5.989 4.447 -1.660) 7.642 6.782 ( -6.655 0.479 -0.100) 6.673 6.974 ( 1.596 2.667 1.230) 3.342 7.010 ( 4.742 2.825 -0.887) 5.591 7.255 ( -14.561 3.883 1.541) 15.149 8.121 ( 8.486 6.859 -0.038) 10.911 8.316 ( 2.011 -1.903 0.223) 2.778 8.649 ( -2.734 -8.019 1.132) 8.547 8.675 ( -4.974 -7.338 0.073) 8.865 9.141 ( 6.067 3.325 0.213) 6.922 9.329 ( -2.295 0.339 -0.042) 2.320 9.606 ( 3.868 6.242 -0.658) 7.373 9.814 ( -6.300 0.634 -1.101) 6.427 10.225 ( 5.909 -0.143 -2.584) 6.451 10.484 ( -6.625 -6.068 -3.567) 9.666 10.832 ( 3.981 -5.528 2.202) 7.160 11.156 ( -10.049 -10.442 2.884) 14.776======================= Grid point 184 (42/45) =======================q-point: (-0.50 0.25 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.234 ( -4.121 3.258 -0.412) 5.269 1.234 ( 4.121 3.258 -0.412) 5.269 1.531 ( -7.253 -0.813 -1.266) 7.407 1.531 ( 7.253 -0.813 -1.266) 7.407 1.575 ( -12.983 2.803 1.206) 13.337 1.575 ( 12.983 2.803 1.206) 13.337 1.729 ( -1.042 -3.647 -1.782) 4.191 1.729 ( 1.042 -3.647 -1.782) 4.191 1.787 ( -8.874 -4.245 -0.406) 9.845 1.787 ( 8.874 -4.245 -0.406) 9.845 1.879 ( -2.706 -0.026 -0.157) 2.710 1.879 ( 2.706 -0.026 -0.157) 2.710 1.978 ( -0.172 -4.772 0.300) 4.785 1.978 ( 0.172 -4.772 0.300) 4.785 2.207 ( -1.061 2.746 1.323) 3.227 2.207 ( 1.061 2.746 1.323) 3.227 2.476 ( -2.085 -1.769 5.484) 6.128 2.476 ( 2.085 -1.769 5.484) 6.128 2.804 ( -9.553 -0.455 -4.840) 10.719 2.804 ( 9.553 -0.455 -4.840) 10.719 3.469 ( -1.601 12.530 -0.455) 12.640 3.469 ( 1.601 12.530 -0.455) 12.640 3.715 ( -4.478 3.480 1.038) 5.765 3.715 ( 4.478 3.480 1.038) 5.765 4.030 ( -7.146 -5.972 0.006) 9.313 4.030 ( 7.146 -5.972 0.006) 9.313 4.391 ( -7.625 0.654 -0.536) 7.672 4.391 ( 7.625 0.654 -0.536) 7.672 4.623 ( -1.046 -1.883 -0.668) 2.255 4.623 ( 1.046 -1.883 -0.668) 2.255 5.239 ( -2.666 4.471 0.140) 5.208 5.239 ( 2.666 4.471 0.140) 5.208 5.684 ( -0.901 -6.680 0.163) 6.742 5.684 ( 0.901 -6.680 0.163) 6.742 6.342 ( -7.746 7.716 0.190) 10.935 6.342 ( 7.746 7.716 0.190) 10.935 6.642 ( -2.045 -5.040 -0.073) 5.439 6.642 ( 2.045 -5.040 -0.073) 5.439 6.905 ( -9.429 5.099 0.518) 10.732 6.905 ( 9.429 5.099 0.518) 10.732 7.071 ( -2.069 9.192 -0.686) 9.447 7.071 ( 2.069 9.192 -0.686) 9.447 8.279 ( -5.599 3.631 0.362) 6.683 8.279 ( 5.599 3.631 0.362) 6.683 8.616 ( -0.780 -10.937 0.373) 10.971 8.616 ( 0.780 -10.937 0.373) 10.971 9.257 ( -4.568 1.646 0.074) 4.856 9.257 ( 4.568 1.646 0.074) 4.856 9.695 ( -4.791 4.999 -0.982) 6.994 9.695 ( 4.791 4.999 -0.982) 6.994 10.349 ( -6.020 -4.383 -2.962) 8.014 10.349 ( 6.020 -4.383 -2.962) 8.014 10.961 ( -7.991 -9.312 2.608) 12.545 10.961 ( 7.991 -9.312 2.608) 12.545======================= Grid point 192 (43/45) =======================q-point: ( 0.38 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.178 ( 3.769 3.769 1.100) 5.442 1.331 ( 3.377 3.377 -0.468) 4.799 1.420 ( 1.760 1.760 0.157) 2.494 1.449 ( 1.155 1.155 -2.356) 2.867 1.601 ( -2.840 -2.840 0.425) 4.039 1.641 ( 4.116 4.116 -0.511) 5.844 1.661 ( 1.085 1.085 -0.560) 1.633 1.735 ( -6.688 -6.688 -1.606) 9.594 1.751 ( -1.590 -1.590 0.553) 2.316 1.848 ( -0.972 -0.972 -1.426) 1.980 1.850 ( 1.768 1.768 -0.319) 2.520 1.906 ( -0.877 -0.877 -0.044) 1.241 1.921 ( -1.890 -1.890 0.808) 2.793 2.037 ( -3.328 -3.328 2.323) 5.249 2.142 ( 1.432 1.432 0.677) 2.135 2.248 ( 2.155 2.155 0.748) 3.138 2.406 ( 0.165 0.165 3.345) 3.353 2.476 ( -2.105 -2.105 6.457) 7.110 2.696 ( 2.816 2.816 -7.393) 8.397 2.880 ( -6.597 -6.597 -3.343) 9.911 3.635 ( 7.899 7.899 -0.336) 11.176 3.670 ( 6.084 6.084 -0.210) 8.606 3.696 ( 3.348 3.348 3.971) 6.179 3.771 ( 2.363 2.363 -3.018) 4.503 3.840 ( -0.244 -0.244 1.041) 1.097 4.067 ( -10.453 -10.453 -0.476) 14.791 4.176 ( 5.737 5.737 0.274) 8.118 4.536 ( -8.168 -8.168 -1.108) 11.604 4.598 ( 8.671 8.671 0.127) 12.263 4.632 ( 6.213 6.213 -0.522) 8.801 5.314 ( -0.393 -0.393 -0.075) 0.560 5.412 ( -5.786 -5.786 1.495) 8.318 5.517 ( 0.707 0.707 0.095) 1.004 5.566 ( -2.673 -2.673 -1.112) 3.940 6.333 ( 10.722 10.722 0.491) 15.171 6.483 ( -1.217 -1.217 0.685) 1.852 6.572 ( -5.310 -5.310 -0.893) 7.562 6.753 ( -3.548 -3.548 0.478) 5.041 6.799 ( 4.249 4.249 -0.751) 6.056 7.014 ( -0.465 -0.465 1.189) 1.359 7.138 ( 8.705 8.705 -0.973) 12.350 7.313 ( 1.170 1.170 0.764) 1.822 8.256 ( 5.342 5.342 -0.125) 7.556 8.289 ( 0.219 0.219 -0.025) 0.311 8.501 ( -5.647 -5.647 0.576) 8.007 8.544 ( -5.509 -5.509 0.371) 7.800 9.220 ( 3.884 3.884 0.232) 5.497 9.327 ( -0.670 -0.670 -0.209) 0.970 9.709 ( 3.683 3.683 -0.285) 5.217 9.805 ( -1.226 -1.226 -0.799) 1.909 10.224 ( 0.284 0.284 -2.570) 2.601 10.352 ( -5.912 -5.912 -3.155) 8.936 10.753 ( -1.385 -1.385 2.225) 2.965 10.938 ( -9.406 -9.406 2.450) 13.525======================= Grid point 193 (44/45) =======================q-point: (-0.50 0.38 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( -6.091 -0.012 0.337) 6.101 1.282 ( 6.091 -0.012 0.337) 6.101 1.444 ( -2.717 -3.648 -0.135) 4.551 1.444 ( 2.717 -3.648 -0.135) 4.551 1.621 ( -2.979 1.081 -2.748) 4.195 1.621 ( 2.979 1.081 -2.748) 4.195 1.701 ( -2.020 0.311 0.483) 2.100 1.701 ( 2.020 0.311 0.483) 2.100 1.809 ( -7.508 3.277 2.842) 8.670 1.809 ( 7.508 3.277 2.842) 8.670 1.865 ( -1.895 -0.048 -1.166) 2.225 1.865 ( 1.895 -0.048 -1.166) 2.225 1.929 ( -2.907 -0.007 -0.432) 2.939 1.929 ( 2.907 -0.007 -0.432) 2.939 2.232 ( -3.936 -0.893 1.296) 4.238 2.232 ( 3.936 -0.893 1.296) 4.238 2.426 ( -1.762 -1.891 3.839) 4.628 2.426 ( 1.762 -1.891 3.839) 4.628 2.763 ( -4.114 -2.832 -5.127) 7.158 2.763 ( 4.114 -2.832 -5.127) 7.158 3.702 ( -0.523 7.900 0.802) 7.958 3.702 ( 0.523 7.900 0.802) 7.958 3.792 ( -2.260 3.221 0.935) 4.044 3.792 ( 2.260 3.221 0.935) 4.044 3.892 ( -5.675 -4.678 -0.866) 7.406 3.892 ( 5.675 -4.678 -0.866) 7.406 4.342 ( -9.250 -3.788 -0.384) 10.003 4.342 ( 9.250 -3.788 -0.384) 10.003 4.715 ( -0.543 7.426 -0.117) 7.447 4.715 ( 0.543 7.426 -0.117) 7.447 5.296 ( -1.841 0.166 0.349) 1.881 5.296 ( 1.841 0.166 0.349) 1.881 5.550 ( -0.675 -4.583 -0.298) 4.642 5.550 ( 0.675 -4.583 -0.298) 4.642 6.473 ( -0.662 0.634 0.059) 0.919 6.473 ( 0.662 0.634 0.059) 0.919 6.585 ( -9.387 3.661 0.284) 10.080 6.585 ( 9.387 3.661 0.284) 10.080 6.936 ( -6.246 -1.721 0.498) 6.498 6.936 ( 6.246 -1.721 0.498) 6.498 7.287 ( -4.204 9.290 -0.234) 10.199 7.287 ( 4.204 9.290 -0.234) 10.199 8.315 ( -0.726 -0.762 0.110) 1.058 8.315 ( 0.726 -0.762 0.110) 1.058 8.450 ( -2.099 -4.017 0.157) 4.535 8.450 ( 2.099 -4.017 0.157) 4.535 9.293 ( -2.680 1.556 -0.102) 3.101 9.293 ( 2.680 1.556 -0.102) 3.101 9.769 ( -2.160 2.193 -0.382) 3.102 9.769 ( 2.160 2.193 -0.382) 3.102 10.254 ( -2.987 -4.066 -2.520) 5.639 10.254 ( 2.987 -4.066 -2.520) 5.639 10.786 ( -4.561 -6.400 2.076) 8.129 10.786 ( 4.561 -6.400 2.076) 8.129======================= Grid point 206 (45/45) =======================q-point: (-0.50 -0.50 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.261 ( 0.000 0.000 0.263) 0.263 1.261 ( 0.000 0.000 0.263) 0.263 1.418 ( 0.000 0.000 -0.051) 0.051 1.418 ( 0.000 0.000 -0.051) 0.051 1.632 ( -0.000 -0.000 -3.359) 3.359 1.632 ( 0.000 0.000 -3.359) 3.359 1.713 ( 0.000 0.000 0.926) 0.926 1.713 ( 0.000 0.000 0.926) 0.926 1.807 ( -0.000 -0.000 2.606) 2.606 1.807 ( 0.000 0.000 2.606) 2.606 1.924 ( 0.000 0.000 -0.730) 0.730 1.924 ( 0.000 0.000 -0.730) 0.730 1.933 ( -0.000 -0.000 1.455) 1.455 1.933 ( 0.000 0.000 1.455) 1.455 2.198 ( 0.000 0.000 0.026) 0.026 2.198 ( 0.000 0.000 0.026) 0.026 2.412 ( 0.000 0.000 2.691) 2.691 2.412 ( 0.000 0.000 2.691) 2.691 2.723 ( 0.000 0.000 -4.623) 4.623 2.723 ( 0.000 0.000 -4.623) 4.623 3.753 ( 0.000 0.000 2.592) 2.592 3.753 ( 0.000 0.000 2.592) 2.592 3.846 ( 0.000 0.000 -1.266) 1.266 3.846 ( 0.000 0.000 -1.266) 1.266 3.866 ( 0.000 0.000 -0.427) 0.427 3.866 ( 0.000 0.000 -0.427) 0.427 4.292 ( 0.000 0.000 -0.092) 0.092 4.292 ( 0.000 0.000 -0.092) 0.092 4.817 ( 0.000 0.000 -0.001) 0.001 4.817 ( 0.000 0.000 -0.001) 0.001 5.272 ( 0.000 0.000 0.375) 0.375 5.272 ( 0.000 0.000 0.375) 0.375 5.511 ( 0.000 0.000 -0.568) 0.568 5.511 ( 0.000 0.000 -0.568) 0.568 6.448 ( 0.000 0.000 -0.028) 0.028 6.448 ( 0.000 0.000 -0.028) 0.028 6.681 ( 0.000 0.000 0.760) 0.760 6.681 ( 0.000 0.000 0.760) 0.760 6.889 ( -0.000 -0.000 0.349) 0.349 6.889 ( 0.000 0.000 0.349) 0.349 7.396 ( 0.000 0.000 -0.030) 0.030 7.396 ( 0.000 0.000 -0.030) 0.030 8.291 ( 0.000 0.000 -0.048) 0.048 8.291 ( 0.000 0.000 -0.048) 0.048 8.419 ( 0.000 0.000 -0.086) 0.086 8.419 ( 0.000 0.000 -0.086) 0.086 9.312 ( 0.000 0.000 -0.316) 0.316 9.312 ( 0.000 0.000 -0.316) 0.316 9.792 ( 0.000 0.000 -0.076) 0.076 9.792 ( 0.000 0.000 -0.076) 0.076 10.206 ( -0.000 -0.000 -1.892) 1.892 10.206 ( 0.000 0.000 -1.892) 1.892 10.715 ( -0.000 -0.000 1.547) 1.547 10.715 ( 0.000 0.000 1.547) 1.547=================== 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 3/17280 10.0 175.742 175.742 41.967 -0.000 -0.000 0.000 3/17280 20.0 38.363 38.363 9.585 -0.000 -0.000 0.000 3/17280 30.0 19.028 19.028 5.069 -0.000 -0.000 0.000 3/17280 40.0 12.093 12.093 3.375 -0.000 -0.000 0.000 3/17280 50.0 8.724 8.724 2.498 -0.000 -0.000 0.000 3/17280 60.0 6.788 6.788 1.969 -0.000 -0.000 0.000 3/17280 70.0 5.548 5.548 1.620 -0.000 -0.000 0.000 3/17280 80.0 4.691 4.691 1.375 -0.000 -0.000 0.000 3/17280 90.0 4.066 4.066 1.194 -0.000 -0.000 0.000 3/17280 100.0 3.591 3.591 1.055 -0.000 -0.000 0.000 3/17280 110.0 3.218 3.218 0.946 -0.000 -0.000 0.000 3/17280 120.0 2.917 2.917 0.858 -0.000 -0.000 0.000 3/17280 130.0 2.668 2.668 0.785 -0.000 -0.000 0.000 3/17280 140.0 2.460 2.460 0.723 -0.000 -0.000 0.000 3/17280 150.0 2.283 2.283 0.671 -0.000 -0.000 0.000 3/17280 160.0 2.130 2.130 0.626 -0.000 -0.000 0.000 3/17280 170.0 1.997 1.997 0.587 -0.000 -0.000 0.000 3/17280 180.0 1.880 1.880 0.553 -0.000 -0.000 0.000 3/17280 190.0 1.777 1.777 0.522 -0.000 -0.000 0.000 3/17280 200.0 1.684 1.684 0.495 -0.000 -0.000 0.000 3/17280 210.0 1.601 1.601 0.471 -0.000 -0.000 0.000 3/17280 220.0 1.525 1.525 0.448 -0.000 -0.000 0.000 3/17280 230.0 1.457 1.457 0.428 -0.000 -0.000 0.000 3/17280 240.0 1.395 1.395 0.410 -0.000 -0.000 0.000 3/17280 250.0 1.337 1.337 0.393 -0.000 -0.000 0.000 3/17280 260.0 1.285 1.285 0.378 -0.000 -0.000 0.000 3/17280 270.0 1.236 1.236 0.363 -0.000 -0.000 0.000 3/17280 280.0 1.191 1.191 0.350 -0.000 -0.000 0.000 3/17280 290.0 1.149 1.149 0.338 -0.000 -0.000 0.000 3/17280 300.0 1.110 1.110 0.326 -0.000 -0.000 0.000 3/17280 310.0 1.074 1.074 0.316 -0.000 -0.000 0.000 3/17280 320.0 1.040 1.040 0.306 -0.000 -0.000 0.000 3/17280 330.0 1.008 1.008 0.296 -0.000 -0.000 0.000 3/17280 340.0 0.978 0.978 0.288 -0.000 -0.000 0.000 3/17280 350.0 0.949 0.949 0.279 -0.000 -0.000 0.000 3/17280 360.0 0.923 0.923 0.271 -0.000 -0.000 0.000 3/17280 370.0 0.898 0.898 0.264 -0.000 -0.000 0.000 3/17280 380.0 0.874 0.874 0.257 -0.000 -0.000 0.000 3/17280 390.0 0.851 0.851 0.250 -0.000 -0.000 0.000 3/17280 400.0 0.830 0.830 0.244 -0.000 -0.000 0.000 3/17280 410.0 0.809 0.809 0.238 -0.000 -0.000 0.000 3/17280 420.0 0.790 0.790 0.232 -0.000 -0.000 0.000 3/17280 430.0 0.771 0.771 0.227 -0.000 -0.000 0.000 3/17280 440.0 0.754 0.754 0.222 -0.000 -0.000 0.000 3/17280 450.0 0.737 0.737 0.217 -0.000 -0.000 0.000 3/17280 460.0 0.721 0.721 0.212 -0.000 -0.000 0.000 3/17280 470.0 0.705 0.705 0.207 -0.000 -0.000 0.000 3/17280 480.0 0.690 0.690 0.203 -0.000 -0.000 0.000 3/17280 490.0 0.676 0.676 0.199 -0.000 -0.000 0.000 3/17280 500.0 0.663 0.663 0.195 -0.000 -0.000 0.000 3/17280 510.0 0.650 0.650 0.191 -0.000 -0.000 0.000 3/17280 520.0 0.637 0.637 0.187 -0.000 -0.000 0.000 3/17280 530.0 0.625 0.625 0.184 -0.000 -0.000 0.000 3/17280 540.0 0.613 0.613 0.180 -0.000 -0.000 0.000 3/17280 550.0 0.602 0.602 0.177 -0.000 -0.000 0.000 3/17280 560.0 0.591 0.591 0.174 -0.000 -0.000 0.000 3/17280 570.0 0.581 0.581 0.171 -0.000 -0.000 0.000 3/17280 580.0 0.571 0.571 0.168 -0.000 -0.000 0.000 3/17280 590.0 0.561 0.561 0.165 -0.000 -0.000 0.000 3/17280 600.0 0.552 0.552 0.162 -0.000 -0.000 0.000 3/17280 610.0 0.543 0.543 0.160 -0.000 -0.000 0.000 3/17280 620.0 0.534 0.534 0.157 -0.000 -0.000 0.000 3/17280 630.0 0.525 0.525 0.155 -0.000 -0.000 0.000 3/17280 640.0 0.517 0.517 0.152 -0.000 -0.000 0.000 3/17280 650.0 0.509 0.509 0.150 -0.000 -0.000 0.000 3/17280 660.0 0.502 0.502 0.148 -0.000 -0.000 0.000 3/17280 670.0 0.494 0.494 0.145 -0.000 -0.000 0.000 3/17280 680.0 0.487 0.487 0.143 -0.000 -0.000 0.000 3/17280 690.0 0.480 0.480 0.141 -0.000 -0.000 0.000 3/17280 700.0 0.473 0.473 0.139 -0.000 -0.000 0.000 3/17280 710.0 0.466 0.466 0.137 -0.000 -0.000 0.000 3/17280 720.0 0.460 0.460 0.135 -0.000 -0.000 0.000 3/17280 730.0 0.453 0.453 0.133 -0.000 -0.000 0.000 3/17280 740.0 0.447 0.447 0.132 -0.000 -0.000 0.000 3/17280 750.0 0.441 0.441 0.130 -0.000 -0.000 0.000 3/17280 760.0 0.435 0.435 0.128 -0.000 -0.000 0.000 3/17280 770.0 0.430 0.430 0.126 -0.000 -0.000 0.000 3/17280 780.0 0.424 0.424 0.125 -0.000 -0.000 0.000 3/17280 790.0 0.419 0.419 0.123 -0.000 -0.000 0.000 3/17280 800.0 0.414 0.414 0.122 -0.000 -0.000 0.000 3/17280 810.0 0.408 0.408 0.120 -0.000 -0.000 0.000 3/17280 820.0 0.403 0.403 0.119 -0.000 -0.000 0.000 3/17280 830.0 0.399 0.399 0.117 -0.000 -0.000 0.000 3/17280 840.0 0.394 0.394 0.116 -0.000 -0.000 0.000 3/17280 850.0 0.389 0.389 0.115 -0.000 -0.000 0.000 3/17280 860.0 0.385 0.385 0.113 -0.000 -0.000 0.000 3/17280 870.0 0.380 0.380 0.112 -0.000 -0.000 0.000 3/17280 880.0 0.376 0.376 0.111 -0.000 -0.000 0.000 3/17280 890.0 0.372 0.372 0.109 -0.000 -0.000 0.000 3/17280 900.0 0.368 0.368 0.108 -0.000 -0.000 0.000 3/17280 910.0 0.364 0.364 0.107 -0.000 -0.000 0.000 3/17280 920.0 0.360 0.360 0.106 -0.000 -0.000 0.000 3/17280 930.0 0.356 0.356 0.105 -0.000 -0.000 0.000 3/17280 940.0 0.352 0.352 0.104 -0.000 -0.000 0.000 3/17280 950.0 0.348 0.348 0.102 -0.000 -0.000 0.000 3/17280 960.0 0.345 0.345 0.101 -0.000 -0.000 0.000 3/17280 970.0 0.341 0.341 0.100 -0.000 -0.000 0.000 3/17280 980.0 0.338 0.338 0.099 -0.000 -0.000 0.000 3/17280 990.0 0.334 0.334 0.098 -0.000 -0.000 0.000 3/17280 1000.0 0.331 0.331 0.097 -0.000 -0.000 0.000 3/17280Thermal conductivity related properties were written into "kappa-m885.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:57:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|