----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:17:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.161597575000000 4.161597575000000 7.295265430000000 b 4.161597575000000 -4.161597575000000 7.295265430000000 c 4.161597575000000 4.161597575000000 -7.295265430000000 Atomic positions (fractional): *1 Br 0.48061213153597 0.98061213153597 0.19333191526406 79.904 2 Br 0.21271978372809 0.71271978372809 0.19333191526406 79.904 *3 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 5 Br 0.51938786846403 0.01938786846403 0.80666808473594 79.904 6 Br 0.71271978372809 0.51938786846403 0.50000000000000 79.904 7 Br 0.01938786846403 0.21271978372809 0.50000000000000 79.904 8 Br 0.28728021627191 0.48061213153597 0.50000000000000 79.904 9 Br 0.78728021627191 0.28728021627191 0.80666808473594 79.904 10 Br 0.98061213153597 0.78728021627191 0.50000000000000 79.904 *11 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 12 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 *13 Pb 0.33845415436492 0.16154584563508 0.50000000000000 207.200 14 Pb 0.16154584563508 0.66154584563508 0.82309169127015 207.200 15 Pb 0.66154584563508 0.83845415436492 0.50000000000000 207.200 16 Pb 0.83845415436492 0.33845415436492 0.17690830872985 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.323195150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.323195150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.590530859999999 Atomic positions (fractional): *1 Br 0.84666595763203 0.34666595763203 0.13394617390394 79.904 > 1 2 Br 0.34666595763203 0.84666595763203 0.36605382609606 79.904 > 2 *3 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 3 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 4 5 Br 0.65333404236797 0.15333404236797 0.36605382609606 79.904 > 5 6 Br 0.15333404236797 0.34666595763203 0.36605382609606 79.904 > 6 7 Br 0.84666595763203 0.65333404236797 0.36605382609606 79.904 > 7 8 Br 0.34666595763203 0.15333404236797 0.13394617390394 79.904 > 8 9 Br 0.15333404236797 0.65333404236797 0.13394617390394 79.904 > 9 10 Br 0.65333404236797 0.84666595763203 0.13394617390394 79.904 > 10 11 Br 0.34666595763203 0.84666595763203 0.63394617390394 79.904 > 1 12 Br 0.84666595763203 0.34666595763203 0.86605382609606 79.904 > 2 13 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 3 14 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 4 15 Br 0.15333404236797 0.65333404236797 0.86605382609606 79.904 > 5 16 Br 0.65333404236797 0.84666595763203 0.86605382609606 79.904 > 6 17 Br 0.34666595763203 0.15333404236797 0.86605382609606 79.904 > 7 18 Br 0.84666595763203 0.65333404236797 0.63394617390394 79.904 > 8 19 Br 0.65333404236797 0.15333404236797 0.63394617390394 79.904 > 9 20 Br 0.15333404236797 0.34666595763203 0.63394617390394 79.904 > 10 *21 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 11 22 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 12 23 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 11 24 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 12 *25 Pb 0.16154584563508 0.33845415436492 0.00000000000000 207.200 > 13 26 Pb 0.66154584563508 0.16154584563508 0.00000000000000 207.200 > 14 27 Pb 0.83845415436492 0.66154584563508 0.00000000000000 207.200 > 15 28 Pb 0.33845415436492 0.83845415436492 0.00000000000000 207.200 > 16 29 Pb 0.66154584563508 0.83845415436492 0.50000000000000 207.200 > 13 30 Pb 0.16154584563508 0.66154584563508 0.50000000000000 207.200 > 14 31 Pb 0.33845415436492 0.16154584563508 0.50000000000000 207.200 > 15 32 Pb 0.83845415436492 0.33845415436492 0.50000000000000 207.200 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.646390300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.646390300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.590530859999999 Atomic positions (fractional): *1 Br 0.42333297881602 0.17333297881602 0.13394617390394 79.904 > 1 2 Br 0.92333297881602 0.17333297881602 0.13394617390394 79.904 > 1 3 Br 0.42333297881602 0.67333297881602 0.13394617390394 79.904 > 1 4 Br 0.92333297881602 0.67333297881602 0.13394617390394 79.904 > 1 5 Br 0.17333297881602 0.42333297881602 0.36605382609606 79.904 > 2 6 Br 0.67333297881602 0.42333297881602 0.36605382609606 79.904 > 2 7 Br 0.17333297881602 0.92333297881602 0.36605382609606 79.904 > 2 8 Br 0.67333297881602 0.92333297881602 0.36605382609606 79.904 > 2 *9 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 3 10 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 3 11 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 3 12 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 3 13 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 4 14 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 4 15 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 4 16 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 4 17 Br 0.32666702118398 0.07666702118398 0.36605382609606 79.904 > 5 18 Br 0.82666702118398 0.07666702118398 0.36605382609606 79.904 > 5 19 Br 0.32666702118398 0.57666702118398 0.36605382609606 79.904 > 5 20 Br 0.82666702118398 0.57666702118398 0.36605382609606 79.904 > 5 21 Br 0.07666702118398 0.17333297881602 0.36605382609606 79.904 > 6 22 Br 0.57666702118398 0.17333297881602 0.36605382609606 79.904 > 6 23 Br 0.07666702118398 0.67333297881602 0.36605382609606 79.904 > 6 24 Br 0.57666702118398 0.67333297881602 0.36605382609606 79.904 > 6 25 Br 0.42333297881602 0.32666702118398 0.36605382609606 79.904 > 7 26 Br 0.92333297881602 0.32666702118398 0.36605382609606 79.904 > 7 27 Br 0.42333297881602 0.82666702118398 0.36605382609606 79.904 > 7 28 Br 0.92333297881602 0.82666702118398 0.36605382609606 79.904 > 7 29 Br 0.17333297881602 0.07666702118398 0.13394617390394 79.904 > 8 30 Br 0.67333297881602 0.07666702118398 0.13394617390394 79.904 > 8 31 Br 0.17333297881602 0.57666702118398 0.13394617390394 79.904 > 8 32 Br 0.67333297881602 0.57666702118398 0.13394617390394 79.904 > 8 33 Br 0.07666702118398 0.32666702118398 0.13394617390394 79.904 > 9 34 Br 0.57666702118398 0.32666702118398 0.13394617390394 79.904 > 9 35 Br 0.07666702118398 0.82666702118398 0.13394617390394 79.904 > 9 36 Br 0.57666702118398 0.82666702118398 0.13394617390394 79.904 > 9 37 Br 0.32666702118398 0.42333297881602 0.13394617390394 79.904 > 10 38 Br 0.82666702118398 0.42333297881602 0.13394617390394 79.904 > 10 39 Br 0.32666702118398 0.92333297881602 0.13394617390394 79.904 > 10 40 Br 0.82666702118398 0.92333297881602 0.13394617390394 79.904 > 10 41 Br 0.17333297881602 0.42333297881602 0.63394617390394 79.904 > 1 42 Br 0.67333297881602 0.42333297881602 0.63394617390394 79.904 > 1 43 Br 0.17333297881602 0.92333297881602 0.63394617390394 79.904 > 1 44 Br 0.67333297881602 0.92333297881602 0.63394617390394 79.904 > 1 45 Br 0.42333297881602 0.17333297881602 0.86605382609606 79.904 > 2 46 Br 0.92333297881602 0.17333297881602 0.86605382609606 79.904 > 2 47 Br 0.42333297881602 0.67333297881602 0.86605382609606 79.904 > 2 48 Br 0.92333297881602 0.67333297881602 0.86605382609606 79.904 > 2 49 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 3 50 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 3 51 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 3 52 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 3 53 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 4 54 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 4 55 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 4 56 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 4 57 Br 0.07666702118398 0.32666702118398 0.86605382609606 79.904 > 5 58 Br 0.57666702118398 0.32666702118398 0.86605382609606 79.904 > 5 59 Br 0.07666702118398 0.82666702118398 0.86605382609606 79.904 > 5 60 Br 0.57666702118398 0.82666702118398 0.86605382609606 79.904 > 5 61 Br 0.32666702118398 0.42333297881602 0.86605382609606 79.904 > 6 62 Br 0.82666702118398 0.42333297881602 0.86605382609606 79.904 > 6 63 Br 0.32666702118398 0.92333297881602 0.86605382609606 79.904 > 6 64 Br 0.82666702118398 0.92333297881602 0.86605382609606 79.904 > 6 65 Br 0.17333297881602 0.07666702118398 0.86605382609606 79.904 > 7 66 Br 0.67333297881602 0.07666702118398 0.86605382609606 79.904 > 7 67 Br 0.17333297881602 0.57666702118398 0.86605382609606 79.904 > 7 68 Br 0.67333297881602 0.57666702118398 0.86605382609606 79.904 > 7 69 Br 0.42333297881602 0.32666702118398 0.63394617390394 79.904 > 8 70 Br 0.92333297881602 0.32666702118398 0.63394617390394 79.904 > 8 71 Br 0.42333297881602 0.82666702118398 0.63394617390394 79.904 > 8 72 Br 0.92333297881602 0.82666702118398 0.63394617390394 79.904 > 8 73 Br 0.32666702118398 0.07666702118398 0.63394617390394 79.904 > 9 74 Br 0.82666702118398 0.07666702118398 0.63394617390394 79.904 > 9 75 Br 0.32666702118398 0.57666702118398 0.63394617390394 79.904 > 9 76 Br 0.82666702118398 0.57666702118398 0.63394617390394 79.904 > 9 77 Br 0.07666702118398 0.17333297881602 0.63394617390394 79.904 > 10 78 Br 0.57666702118398 0.17333297881602 0.63394617390394 79.904 > 10 79 Br 0.07666702118398 0.67333297881602 0.63394617390394 79.904 > 10 80 Br 0.57666702118398 0.67333297881602 0.63394617390394 79.904 > 10 *81 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 11 82 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 11 83 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 11 84 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 11 85 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 12 86 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 12 87 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 12 88 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 12 89 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 11 90 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 11 91 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 11 92 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 11 93 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 12 94 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 12 95 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 12 96 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 12 *97 Pb 0.08077292281754 0.16922707718246 0.00000000000000 207.200 > 13 98 Pb 0.58077292281754 0.16922707718246 0.00000000000000 207.200 > 13 99 Pb 0.08077292281754 0.66922707718246 0.00000000000000 207.200 > 13 100 Pb 0.58077292281754 0.66922707718246 0.00000000000000 207.200 > 13 101 Pb 0.33077292281754 0.08077292281754 0.00000000000000 207.200 > 14 102 Pb 0.83077292281754 0.08077292281754 0.00000000000000 207.200 > 14 103 Pb 0.33077292281754 0.58077292281754 0.00000000000000 207.200 > 14 104 Pb 0.83077292281754 0.58077292281754 0.00000000000000 207.200 > 14 105 Pb 0.41922707718246 0.33077292281754 0.00000000000000 207.200 > 15 106 Pb 0.91922707718246 0.33077292281754 0.00000000000000 207.200 > 15 107 Pb 0.41922707718246 0.83077292281754 0.00000000000000 207.200 > 15 108 Pb 0.91922707718246 0.83077292281754 0.00000000000000 207.200 > 15 109 Pb 0.16922707718246 0.41922707718246 0.00000000000000 207.200 > 16 110 Pb 0.66922707718246 0.41922707718246 0.00000000000000 207.200 > 16 111 Pb 0.16922707718246 0.91922707718246 0.00000000000000 207.200 > 16 112 Pb 0.66922707718246 0.91922707718246 0.00000000000000 207.200 > 16 113 Pb 0.33077292281754 0.41922707718246 0.50000000000000 207.200 > 13 114 Pb 0.83077292281754 0.41922707718246 0.50000000000000 207.200 > 13 115 Pb 0.33077292281754 0.91922707718246 0.50000000000000 207.200 > 13 116 Pb 0.83077292281754 0.91922707718246 0.50000000000000 207.200 > 13 117 Pb 0.08077292281754 0.33077292281754 0.50000000000000 207.200 > 14 118 Pb 0.58077292281754 0.33077292281754 0.50000000000000 207.200 > 14 119 Pb 0.08077292281754 0.83077292281754 0.50000000000000 207.200 > 14 120 Pb 0.58077292281754 0.83077292281754 0.50000000000000 207.200 > 14 121 Pb 0.16922707718246 0.08077292281754 0.50000000000000 207.200 > 15 122 Pb 0.66922707718246 0.08077292281754 0.50000000000000 207.200 > 15 123 Pb 0.16922707718246 0.58077292281754 0.50000000000000 207.200 > 15 124 Pb 0.66922707718246 0.58077292281754 0.50000000000000 207.200 > 15 125 Pb 0.41922707718246 0.16922707718246 0.50000000000000 207.200 > 16 126 Pb 0.91922707718246 0.16922707718246 0.50000000000000 207.200 > 16 127 Pb 0.41922707718246 0.66922707718246 0.50000000000000 207.200 > 16 128 Pb 0.91922707718246 0.66922707718246 0.50000000000000 207.200 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4953480 0.0000000 0.0000000 0.0000000 5.4953480 0.0000000 0.0000000 0.0000000 4.0347879 -------------------------- Born effective charges -------------------------- 1 Br -1.7359258 -0.2109806 -0.0989692 -0.2109806 -1.7359258 -0.0989692 0.0022218 0.0022218 -1.2997188 2 Br -1.7359258 -0.2109806 0.0989692 -0.2109806 -1.7359258 0.0989692 -0.0022218 -0.0022218 -1.2997188 3 Br -2.6305439 -0.1653146 0.0000000 0.1653146 -2.6305439 0.0000000 0.0000000 0.0000000 -0.5243085 4 Br -2.6305439 0.1653146 0.0000000 -0.1653146 -2.6305439 0.0000000 0.0000000 0.0000000 -0.5243085 5 Br -1.7359258 -0.2109806 -0.0989692 -0.2109806 -1.7359258 -0.0989692 0.0022218 0.0022218 -1.2997188 6 Br -1.7359258 0.2109806 -0.0989692 0.2109806 -1.7359258 0.0989692 0.0022218 -0.0022218 -1.2997188 7 Br -1.7359258 0.2109806 0.0989692 0.2109806 -1.7359258 -0.0989692 -0.0022218 0.0022218 -1.2997188 8 Br -1.7359258 0.2109806 -0.0989692 0.2109806 -1.7359258 0.0989692 0.0022218 -0.0022218 -1.2997188 9 Br -1.7359258 -0.2109806 0.0989692 -0.2109806 -1.7359258 0.0989692 -0.0022218 -0.0022218 -1.2997188 10 Br -1.7359258 0.2109806 0.0989692 0.2109806 -1.7359258 -0.0989692 -0.0022218 0.0022218 -1.2997188 11 Rb 1.2675655 -0.0000000 0.0000000 -0.0000000 1.2675655 0.0000000 0.0000000 0.0000000 1.6979183 12 Rb 1.2675655 -0.0000000 0.0000000 -0.0000000 1.2675655 0.0000000 0.0000000 0.0000000 1.6979183 13 Pb 4.1533408 -0.0793757 0.0000000 -0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 14 Pb 4.1533408 0.0793757 0.0000000 0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 15 Pb 4.1533408 -0.0793757 0.0000000 -0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 16 Pb 4.1533408 0.0793757 0.0000000 0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.695 Solver_block: 160 / 160 - Time: 0.456 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.242 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 05:17:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.161597575000000 4.161597575000000 7.295265430000000 b 4.161597575000000 -4.161597575000000 7.295265430000000 c 4.161597575000000 4.161597575000000 -7.295265430000000 Atomic positions (fractional): 1 Br 0.48061213153597 0.98061213153597 0.19333191526406 79.904 2 Br 0.21271978372809 0.71271978372809 0.19333191526406 79.904 3 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 5 Br 0.51938786846403 0.01938786846403 0.80666808473594 79.904 6 Br 0.71271978372809 0.51938786846403 0.50000000000000 79.904 7 Br 0.01938786846403 0.21271978372809 0.50000000000000 79.904 8 Br 0.28728021627191 0.48061213153597 0.50000000000000 79.904 9 Br 0.78728021627191 0.28728021627191 0.80666808473594 79.904 10 Br 0.98061213153597 0.78728021627191 0.50000000000000 79.904 11 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 12 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 13 Pb 0.33845415436492 0.16154584563508 0.50000000000000 207.200 14 Pb 0.16154584563508 0.66154584563508 0.82309169127015 207.200 15 Pb 0.66154584563508 0.83845415436492 0.50000000000000 207.200 16 Pb 0.83845415436492 0.33845415436492 0.17690830872985 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.646390300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.646390300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.590530859999999 Atomic positions (fractional): 1 Br 0.42333297881602 0.17333297881602 0.13394617390394 79.904 > 1 2 Br 0.92333297881602 0.17333297881602 0.13394617390394 79.904 > 1 3 Br 0.42333297881602 0.67333297881602 0.13394617390394 79.904 > 1 4 Br 0.92333297881602 0.67333297881602 0.13394617390394 79.904 > 1 5 Br 0.17333297881602 0.42333297881602 0.36605382609606 79.904 > 5 6 Br 0.67333297881602 0.42333297881602 0.36605382609606 79.904 > 5 7 Br 0.17333297881602 0.92333297881602 0.36605382609606 79.904 > 5 8 Br 0.67333297881602 0.92333297881602 0.36605382609606 79.904 > 5 9 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 9 10 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 9 11 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 9 12 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 9 13 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 13 14 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 13 15 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 13 16 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 13 17 Br 0.32666702118398 0.07666702118398 0.36605382609606 79.904 > 17 18 Br 0.82666702118398 0.07666702118398 0.36605382609606 79.904 > 17 19 Br 0.32666702118398 0.57666702118398 0.36605382609606 79.904 > 17 20 Br 0.82666702118398 0.57666702118398 0.36605382609606 79.904 > 17 21 Br 0.07666702118398 0.17333297881602 0.36605382609606 79.904 > 21 22 Br 0.57666702118398 0.17333297881602 0.36605382609606 79.904 > 21 23 Br 0.07666702118398 0.67333297881602 0.36605382609606 79.904 > 21 24 Br 0.57666702118398 0.67333297881602 0.36605382609606 79.904 > 21 25 Br 0.42333297881602 0.32666702118398 0.36605382609606 79.904 > 25 26 Br 0.92333297881602 0.32666702118398 0.36605382609606 79.904 > 25 27 Br 0.42333297881602 0.82666702118398 0.36605382609606 79.904 > 25 28 Br 0.92333297881602 0.82666702118398 0.36605382609606 79.904 > 25 29 Br 0.17333297881602 0.07666702118398 0.13394617390394 79.904 > 29 30 Br 0.67333297881602 0.07666702118398 0.13394617390394 79.904 > 29 31 Br 0.17333297881602 0.57666702118398 0.13394617390394 79.904 > 29 32 Br 0.67333297881602 0.57666702118398 0.13394617390394 79.904 > 29 33 Br 0.07666702118398 0.32666702118398 0.13394617390394 79.904 > 33 34 Br 0.57666702118398 0.32666702118398 0.13394617390394 79.904 > 33 35 Br 0.07666702118398 0.82666702118398 0.13394617390394 79.904 > 33 36 Br 0.57666702118398 0.82666702118398 0.13394617390394 79.904 > 33 37 Br 0.32666702118398 0.42333297881602 0.13394617390394 79.904 > 37 38 Br 0.82666702118398 0.42333297881602 0.13394617390394 79.904 > 37 39 Br 0.32666702118398 0.92333297881602 0.13394617390394 79.904 > 37 40 Br 0.82666702118398 0.92333297881602 0.13394617390394 79.904 > 37 41 Br 0.17333297881602 0.42333297881602 0.63394617390394 79.904 > 1 42 Br 0.67333297881602 0.42333297881602 0.63394617390394 79.904 > 1 43 Br 0.17333297881602 0.92333297881602 0.63394617390394 79.904 > 1 44 Br 0.67333297881602 0.92333297881602 0.63394617390394 79.904 > 1 45 Br 0.42333297881602 0.17333297881602 0.86605382609606 79.904 > 5 46 Br 0.92333297881602 0.17333297881602 0.86605382609606 79.904 > 5 47 Br 0.42333297881602 0.67333297881602 0.86605382609606 79.904 > 5 48 Br 0.92333297881602 0.67333297881602 0.86605382609606 79.904 > 5 49 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 9 50 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 9 51 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 9 52 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 9 53 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 13 54 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 13 55 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 13 56 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 13 57 Br 0.07666702118398 0.32666702118398 0.86605382609606 79.904 > 17 58 Br 0.57666702118398 0.32666702118398 0.86605382609606 79.904 > 17 59 Br 0.07666702118398 0.82666702118398 0.86605382609606 79.904 > 17 60 Br 0.57666702118398 0.82666702118398 0.86605382609606 79.904 > 17 61 Br 0.32666702118398 0.42333297881602 0.86605382609606 79.904 > 21 62 Br 0.82666702118398 0.42333297881602 0.86605382609606 79.904 > 21 63 Br 0.32666702118398 0.92333297881602 0.86605382609606 79.904 > 21 64 Br 0.82666702118398 0.92333297881602 0.86605382609606 79.904 > 21 65 Br 0.17333297881602 0.07666702118398 0.86605382609606 79.904 > 25 66 Br 0.67333297881602 0.07666702118398 0.86605382609606 79.904 > 25 67 Br 0.17333297881602 0.57666702118398 0.86605382609606 79.904 > 25 68 Br 0.67333297881602 0.57666702118398 0.86605382609606 79.904 > 25 69 Br 0.42333297881602 0.32666702118398 0.63394617390394 79.904 > 29 70 Br 0.92333297881602 0.32666702118398 0.63394617390394 79.904 > 29 71 Br 0.42333297881602 0.82666702118398 0.63394617390394 79.904 > 29 72 Br 0.92333297881602 0.82666702118398 0.63394617390394 79.904 > 29 73 Br 0.32666702118398 0.07666702118398 0.63394617390394 79.904 > 33 74 Br 0.82666702118398 0.07666702118398 0.63394617390394 79.904 > 33 75 Br 0.32666702118398 0.57666702118398 0.63394617390394 79.904 > 33 76 Br 0.82666702118398 0.57666702118398 0.63394617390394 79.904 > 33 77 Br 0.07666702118398 0.17333297881602 0.63394617390394 79.904 > 37 78 Br 0.57666702118398 0.17333297881602 0.63394617390394 79.904 > 37 79 Br 0.07666702118398 0.67333297881602 0.63394617390394 79.904 > 37 80 Br 0.57666702118398 0.67333297881602 0.63394617390394 79.904 > 37 81 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 81 82 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 81 83 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 81 84 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 81 85 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 85 86 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 85 87 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 85 88 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 85 89 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 81 90 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 81 91 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 81 92 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 81 93 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 85 94 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 85 95 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 85 96 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 85 97 Pb 0.08077292281754 0.16922707718246 0.00000000000000 207.200 > 97 98 Pb 0.58077292281754 0.16922707718246 0.00000000000000 207.200 > 97 99 Pb 0.08077292281754 0.66922707718246 0.00000000000000 207.200 > 97 100 Pb 0.58077292281754 0.66922707718246 0.00000000000000 207.200 > 97 101 Pb 0.33077292281754 0.08077292281754 0.00000000000000 207.200 > 101 102 Pb 0.83077292281754 0.08077292281754 0.00000000000000 207.200 > 101 103 Pb 0.33077292281754 0.58077292281754 0.00000000000000 207.200 > 101 104 Pb 0.83077292281754 0.58077292281754 0.00000000000000 207.200 > 101 105 Pb 0.41922707718246 0.33077292281754 0.00000000000000 207.200 > 105 106 Pb 0.91922707718246 0.33077292281754 0.00000000000000 207.200 > 105 107 Pb 0.41922707718246 0.83077292281754 0.00000000000000 207.200 > 105 108 Pb 0.91922707718246 0.83077292281754 0.00000000000000 207.200 > 105 109 Pb 0.16922707718246 0.41922707718246 0.00000000000000 207.200 > 109 110 Pb 0.66922707718246 0.41922707718246 0.00000000000000 207.200 > 109 111 Pb 0.16922707718246 0.91922707718246 0.00000000000000 207.200 > 109 112 Pb 0.66922707718246 0.91922707718246 0.00000000000000 207.200 > 109 113 Pb 0.33077292281754 0.41922707718246 0.50000000000000 207.200 > 97 114 Pb 0.83077292281754 0.41922707718246 0.50000000000000 207.200 > 97 115 Pb 0.33077292281754 0.91922707718246 0.50000000000000 207.200 > 97 116 Pb 0.83077292281754 0.91922707718246 0.50000000000000 207.200 > 97 117 Pb 0.08077292281754 0.33077292281754 0.50000000000000 207.200 > 101 118 Pb 0.58077292281754 0.33077292281754 0.50000000000000 207.200 > 101 119 Pb 0.08077292281754 0.83077292281754 0.50000000000000 207.200 > 101 120 Pb 0.58077292281754 0.83077292281754 0.50000000000000 207.200 > 101 121 Pb 0.16922707718246 0.08077292281754 0.50000000000000 207.200 > 105 122 Pb 0.66922707718246 0.08077292281754 0.50000000000000 207.200 > 105 123 Pb 0.16922707718246 0.58077292281754 0.50000000000000 207.200 > 105 124 Pb 0.66922707718246 0.58077292281754 0.50000000000000 207.200 > 105 125 Pb 0.41922707718246 0.16922707718246 0.50000000000000 207.200 > 109 126 Pb 0.91922707718246 0.16922707718246 0.50000000000000 207.200 > 109 127 Pb 0.41922707718246 0.66922707718246 0.50000000000000 207.200 > 109 128 Pb 0.91922707718246 0.66922707718246 0.50000000000000 207.200 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4953480 0.0000000 0.0000000 0.0000000 5.4953480 0.0000000 0.0000000 0.0000000 4.0347879 -------------------------- Born effective charges -------------------------- 1 Br -1.7359258 -0.2109806 -0.0989692 -0.2109806 -1.7359258 -0.0989692 0.0022218 0.0022218 -1.2997188 2 Br -1.7359258 -0.2109806 0.0989692 -0.2109806 -1.7359258 0.0989692 -0.0022218 -0.0022218 -1.2997188 3 Br -2.6305439 -0.1653146 0.0000000 0.1653146 -2.6305439 0.0000000 0.0000000 0.0000000 -0.5243085 4 Br -2.6305439 0.1653146 0.0000000 -0.1653146 -2.6305439 0.0000000 0.0000000 0.0000000 -0.5243085 5 Br -1.7359258 -0.2109806 -0.0989692 -0.2109806 -1.7359258 -0.0989692 0.0022218 0.0022218 -1.2997188 6 Br -1.7359258 0.2109806 -0.0989692 0.2109806 -1.7359258 0.0989692 0.0022218 -0.0022218 -1.2997188 7 Br -1.7359258 0.2109806 0.0989692 0.2109806 -1.7359258 -0.0989692 -0.0022218 0.0022218 -1.2997188 8 Br -1.7359258 0.2109806 -0.0989692 0.2109806 -1.7359258 0.0989692 0.0022218 -0.0022218 -1.2997188 9 Br -1.7359258 -0.2109806 0.0989692 -0.2109806 -1.7359258 0.0989692 -0.0022218 -0.0022218 -1.2997188 10 Br -1.7359258 0.2109806 0.0989692 0.2109806 -1.7359258 -0.0989692 -0.0022218 0.0022218 -1.2997188 11 Rb 1.2675655 -0.0000000 0.0000000 -0.0000000 1.2675655 0.0000000 0.0000000 0.0000000 1.6979183 12 Rb 1.2675655 -0.0000000 0.0000000 -0.0000000 1.2675655 0.0000000 0.0000000 0.0000000 1.6979183 13 Pb 4.1533408 -0.0793757 0.0000000 -0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 14 Pb 4.1533408 0.0793757 0.0000000 0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 15 Pb 4.1533408 -0.0793757 0.0000000 -0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 16 Pb 4.1533408 0.0793757 0.0000000 0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 ---------------------------------------------------------------------------- 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[ 9, 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[ 81, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyy) -0.00000000 (xyy) -0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:17:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.161597575000000 4.161597575000000 7.295265430000000 b 4.161597575000000 -4.161597575000000 7.295265430000000 c 4.161597575000000 4.161597575000000 -7.295265430000000 Atomic positions (fractional): 1 Br 0.48061213153597 0.98061213153597 0.19333191526406 79.904 2 Br 0.21271978372809 0.71271978372809 0.19333191526406 79.904 3 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 5 Br 0.51938786846403 0.01938786846403 0.80666808473594 79.904 6 Br 0.71271978372809 0.51938786846403 0.50000000000000 79.904 7 Br 0.01938786846403 0.21271978372809 0.50000000000000 79.904 8 Br 0.28728021627191 0.48061213153597 0.50000000000000 79.904 9 Br 0.78728021627191 0.28728021627191 0.80666808473594 79.904 10 Br 0.98061213153597 0.78728021627191 0.50000000000000 79.904 11 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 12 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 13 Pb 0.33845415436492 0.16154584563508 0.50000000000000 207.200 14 Pb 0.16154584563508 0.66154584563508 0.82309169127015 207.200 15 Pb 0.66154584563508 0.83845415436492 0.50000000000000 207.200 16 Pb 0.83845415436492 0.33845415436492 0.17690830872985 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.646390300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.646390300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.590530859999999 Atomic positions (fractional): 1 Br 0.42333297881602 0.17333297881602 0.13394617390394 79.904 > 1 2 Br 0.92333297881602 0.17333297881602 0.13394617390394 79.904 > 1 3 Br 0.42333297881602 0.67333297881602 0.13394617390394 79.904 > 1 4 Br 0.92333297881602 0.67333297881602 0.13394617390394 79.904 > 1 5 Br 0.17333297881602 0.42333297881602 0.36605382609606 79.904 > 5 6 Br 0.67333297881602 0.42333297881602 0.36605382609606 79.904 > 5 7 Br 0.17333297881602 0.92333297881602 0.36605382609606 79.904 > 5 8 Br 0.67333297881602 0.92333297881602 0.36605382609606 79.904 > 5 9 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 9 10 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 9 11 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 9 12 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 9 13 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 13 14 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 13 15 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 13 16 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 13 17 Br 0.32666702118398 0.07666702118398 0.36605382609606 79.904 > 17 18 Br 0.82666702118398 0.07666702118398 0.36605382609606 79.904 > 17 19 Br 0.32666702118398 0.57666702118398 0.36605382609606 79.904 > 17 20 Br 0.82666702118398 0.57666702118398 0.36605382609606 79.904 > 17 21 Br 0.07666702118398 0.17333297881602 0.36605382609606 79.904 > 21 22 Br 0.57666702118398 0.17333297881602 0.36605382609606 79.904 > 21 23 Br 0.07666702118398 0.67333297881602 0.36605382609606 79.904 > 21 24 Br 0.57666702118398 0.67333297881602 0.36605382609606 79.904 > 21 25 Br 0.42333297881602 0.32666702118398 0.36605382609606 79.904 > 25 26 Br 0.92333297881602 0.32666702118398 0.36605382609606 79.904 > 25 27 Br 0.42333297881602 0.82666702118398 0.36605382609606 79.904 > 25 28 Br 0.92333297881602 0.82666702118398 0.36605382609606 79.904 > 25 29 Br 0.17333297881602 0.07666702118398 0.13394617390394 79.904 > 29 30 Br 0.67333297881602 0.07666702118398 0.13394617390394 79.904 > 29 31 Br 0.17333297881602 0.57666702118398 0.13394617390394 79.904 > 29 32 Br 0.67333297881602 0.57666702118398 0.13394617390394 79.904 > 29 33 Br 0.07666702118398 0.32666702118398 0.13394617390394 79.904 > 33 34 Br 0.57666702118398 0.32666702118398 0.13394617390394 79.904 > 33 35 Br 0.07666702118398 0.82666702118398 0.13394617390394 79.904 > 33 36 Br 0.57666702118398 0.82666702118398 0.13394617390394 79.904 > 33 37 Br 0.32666702118398 0.42333297881602 0.13394617390394 79.904 > 37 38 Br 0.82666702118398 0.42333297881602 0.13394617390394 79.904 > 37 39 Br 0.32666702118398 0.92333297881602 0.13394617390394 79.904 > 37 40 Br 0.82666702118398 0.92333297881602 0.13394617390394 79.904 > 37 41 Br 0.17333297881602 0.42333297881602 0.63394617390394 79.904 > 1 42 Br 0.67333297881602 0.42333297881602 0.63394617390394 79.904 > 1 43 Br 0.17333297881602 0.92333297881602 0.63394617390394 79.904 > 1 44 Br 0.67333297881602 0.92333297881602 0.63394617390394 79.904 > 1 45 Br 0.42333297881602 0.17333297881602 0.86605382609606 79.904 > 5 46 Br 0.92333297881602 0.17333297881602 0.86605382609606 79.904 > 5 47 Br 0.42333297881602 0.67333297881602 0.86605382609606 79.904 > 5 48 Br 0.92333297881602 0.67333297881602 0.86605382609606 79.904 > 5 49 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 9 50 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 9 51 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 9 52 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 9 53 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 13 54 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 13 55 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 13 56 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 13 57 Br 0.07666702118398 0.32666702118398 0.86605382609606 79.904 > 17 58 Br 0.57666702118398 0.32666702118398 0.86605382609606 79.904 > 17 59 Br 0.07666702118398 0.82666702118398 0.86605382609606 79.904 > 17 60 Br 0.57666702118398 0.82666702118398 0.86605382609606 79.904 > 17 61 Br 0.32666702118398 0.42333297881602 0.86605382609606 79.904 > 21 62 Br 0.82666702118398 0.42333297881602 0.86605382609606 79.904 > 21 63 Br 0.32666702118398 0.92333297881602 0.86605382609606 79.904 > 21 64 Br 0.82666702118398 0.92333297881602 0.86605382609606 79.904 > 21 65 Br 0.17333297881602 0.07666702118398 0.86605382609606 79.904 > 25 66 Br 0.67333297881602 0.07666702118398 0.86605382609606 79.904 > 25 67 Br 0.17333297881602 0.57666702118398 0.86605382609606 79.904 > 25 68 Br 0.67333297881602 0.57666702118398 0.86605382609606 79.904 > 25 69 Br 0.42333297881602 0.32666702118398 0.63394617390394 79.904 > 29 70 Br 0.92333297881602 0.32666702118398 0.63394617390394 79.904 > 29 71 Br 0.42333297881602 0.82666702118398 0.63394617390394 79.904 > 29 72 Br 0.92333297881602 0.82666702118398 0.63394617390394 79.904 > 29 73 Br 0.32666702118398 0.07666702118398 0.63394617390394 79.904 > 33 74 Br 0.82666702118398 0.07666702118398 0.63394617390394 79.904 > 33 75 Br 0.32666702118398 0.57666702118398 0.63394617390394 79.904 > 33 76 Br 0.82666702118398 0.57666702118398 0.63394617390394 79.904 > 33 77 Br 0.07666702118398 0.17333297881602 0.63394617390394 79.904 > 37 78 Br 0.57666702118398 0.17333297881602 0.63394617390394 79.904 > 37 79 Br 0.07666702118398 0.67333297881602 0.63394617390394 79.904 > 37 80 Br 0.57666702118398 0.67333297881602 0.63394617390394 79.904 > 37 81 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 81 82 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 81 83 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 81 84 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 81 85 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 85 86 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 85 87 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 85 88 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 85 89 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 81 90 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 81 91 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 81 92 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 81 93 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 85 94 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 85 95 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 85 96 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 85 97 Pb 0.08077292281754 0.16922707718246 0.00000000000000 207.200 > 97 98 Pb 0.58077292281754 0.16922707718246 0.00000000000000 207.200 > 97 99 Pb 0.08077292281754 0.66922707718246 0.00000000000000 207.200 > 97 100 Pb 0.58077292281754 0.66922707718246 0.00000000000000 207.200 > 97 101 Pb 0.33077292281754 0.08077292281754 0.00000000000000 207.200 > 101 102 Pb 0.83077292281754 0.08077292281754 0.00000000000000 207.200 > 101 103 Pb 0.33077292281754 0.58077292281754 0.00000000000000 207.200 > 101 104 Pb 0.83077292281754 0.58077292281754 0.00000000000000 207.200 > 101 105 Pb 0.41922707718246 0.33077292281754 0.00000000000000 207.200 > 105 106 Pb 0.91922707718246 0.33077292281754 0.00000000000000 207.200 > 105 107 Pb 0.41922707718246 0.83077292281754 0.00000000000000 207.200 > 105 108 Pb 0.91922707718246 0.83077292281754 0.00000000000000 207.200 > 105 109 Pb 0.16922707718246 0.41922707718246 0.00000000000000 207.200 > 109 110 Pb 0.66922707718246 0.41922707718246 0.00000000000000 207.200 > 109 111 Pb 0.16922707718246 0.91922707718246 0.00000000000000 207.200 > 109 112 Pb 0.66922707718246 0.91922707718246 0.00000000000000 207.200 > 109 113 Pb 0.33077292281754 0.41922707718246 0.50000000000000 207.200 > 97 114 Pb 0.83077292281754 0.41922707718246 0.50000000000000 207.200 > 97 115 Pb 0.33077292281754 0.91922707718246 0.50000000000000 207.200 > 97 116 Pb 0.83077292281754 0.91922707718246 0.50000000000000 207.200 > 97 117 Pb 0.08077292281754 0.33077292281754 0.50000000000000 207.200 > 101 118 Pb 0.58077292281754 0.33077292281754 0.50000000000000 207.200 > 101 119 Pb 0.08077292281754 0.83077292281754 0.50000000000000 207.200 > 101 120 Pb 0.58077292281754 0.83077292281754 0.50000000000000 207.200 > 101 121 Pb 0.16922707718246 0.08077292281754 0.50000000000000 207.200 > 105 122 Pb 0.66922707718246 0.08077292281754 0.50000000000000 207.200 > 105 123 Pb 0.16922707718246 0.58077292281754 0.50000000000000 207.200 > 105 124 Pb 0.66922707718246 0.58077292281754 0.50000000000000 207.200 > 105 125 Pb 0.41922707718246 0.16922707718246 0.50000000000000 207.200 > 109 126 Pb 0.91922707718246 0.16922707718246 0.50000000000000 207.200 > 109 127 Pb 0.41922707718246 0.66922707718246 0.50000000000000 207.200 > 109 128 Pb 0.91922707718246 0.66922707718246 0.50000000000000 207.200 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4953480 0.0000000 0.0000000 0.0000000 5.4953480 0.0000000 0.0000000 0.0000000 4.0347879 -------------------------- Born effective charges -------------------------- 1 Br -1.7359258 -0.2109806 -0.0989692 -0.2109806 -1.7359258 -0.0989692 0.0022218 0.0022218 -1.2997188 2 Br -1.7359258 -0.2109806 0.0989692 -0.2109806 -1.7359258 0.0989692 -0.0022218 -0.0022218 -1.2997188 3 Br -2.6305439 -0.1653146 0.0000000 0.1653146 -2.6305439 0.0000000 0.0000000 0.0000000 -0.5243085 4 Br -2.6305439 0.1653146 0.0000000 -0.1653146 -2.6305439 0.0000000 0.0000000 0.0000000 -0.5243085 5 Br -1.7359258 -0.2109806 -0.0989692 -0.2109806 -1.7359258 -0.0989692 0.0022218 0.0022218 -1.2997188 6 Br -1.7359258 0.2109806 -0.0989692 0.2109806 -1.7359258 0.0989692 0.0022218 -0.0022218 -1.2997188 7 Br -1.7359258 0.2109806 0.0989692 0.2109806 -1.7359258 -0.0989692 -0.0022218 0.0022218 -1.2997188 8 Br -1.7359258 0.2109806 -0.0989692 0.2109806 -1.7359258 0.0989692 0.0022218 -0.0022218 -1.2997188 9 Br -1.7359258 -0.2109806 0.0989692 -0.2109806 -1.7359258 0.0989692 -0.0022218 -0.0022218 -1.2997188 10 Br -1.7359258 0.2109806 0.0989692 0.2109806 -1.7359258 -0.0989692 -0.0022218 0.0022218 -1.2997188 11 Rb 1.2675655 -0.0000000 0.0000000 -0.0000000 1.2675655 0.0000000 0.0000000 0.0000000 1.6979183 12 Rb 1.2675655 -0.0000000 0.0000000 -0.0000000 1.2675655 0.0000000 0.0000000 0.0000000 1.6979183 13 Pb 4.1533408 -0.0793757 0.0000000 -0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 14 Pb 4.1533408 0.0793757 0.0000000 0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 15 Pb 4.1533408 -0.0793757 0.0000000 -0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 16 Pb 4.1533408 0.0793757 0.0000000 0.0793757 4.1533408 0.0000000 0.0000000 0.0000000 2.0126327 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyy) -0.00000000 (xyy) -0.00000000 (xyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 0 ] 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: 0.52, Number of G-points: 291, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 9.213 0.000 1.471) 9.330 0.704 ( 13.431 0.000 3.105) 13.785 0.792 ( -6.483 -0.000 2.250) 6.862 0.974 ( 0.301 0.000 1.742) 1.767 0.989 ( -0.946 -0.000 -0.431) 1.039 1.011 ( 16.116 0.000 2.161) 16.260 1.205 ( -0.944 -0.000 -0.019) 0.944 1.237 ( -0.356 0.000 1.370) 1.415 1.250 ( -6.335 -0.000 -1.195) 6.446 1.408 ( 5.586 0.000 -0.418) 5.602 1.442 ( 2.755 0.000 2.206) 3.529 1.458 ( 4.915 0.000 -0.505) 4.941 1.506 ( -3.830 -0.000 3.144) 4.955 1.611 ( -3.975 -0.000 0.944) 4.086 1.654 ( -4.271 -0.000 -0.119) 4.273 1.725 ( -1.755 -0.000 0.270) 1.775 1.774 ( -3.168 -0.000 -1.797) 3.642 1.796 ( -6.868 -0.000 -1.284) 6.987 1.850 ( -0.556 -0.000 0.336) 0.649 1.929 ( -5.471 -0.000 1.258) 5.614 1.970 ( -3.362 -0.000 -3.771) 5.052 1.997 ( -1.209 -0.000 -3.907) 4.090 2.086 ( -2.005 -0.000 1.156) 2.314 2.101 ( -2.640 -0.000 0.024) 2.641 2.178 ( 0.798 0.000 0.201) 0.823 2.209 ( 0.897 0.000 -1.647) 1.875 2.237 ( 1.857 0.000 2.414) 3.045 2.291 ( 0.504 0.000 1.125) 1.233 2.431 ( 6.855 0.000 -3.021) 7.491 2.478 ( 2.509 0.000 -5.852) 6.367 2.564 ( 7.098 0.000 0.091) 7.099 2.657 ( -3.582 -0.000 1.914) 4.061 2.673 ( -1.899 -0.000 3.967) 4.398 2.749 ( 2.704 0.000 -0.378) 2.731 2.860 ( -2.135 -0.000 0.962) 2.342 2.934 ( 0.251 0.000 0.068) 0.260 3.150 ( 6.454 0.000 -0.710) 6.493 3.270 ( -0.361 -0.000 -2.095) 2.126 3.271 ( -0.583 -0.000 -0.518) 0.780 3.351 ( -2.435 -0.000 0.826) 2.571 3.439 ( 1.159 0.000 1.065) 1.575 3.511 ( 2.096 -0.000 -8.435) 8.692 3.706 ( 10.688 0.000 -3.113) 11.133 3.853 ( 0.742 0.000 -0.532) 0.913 3.919 ( -1.688 -0.000 -0.020) 1.688 3.966 ( -4.636 -0.000 4.374) 6.374 4.268 ( -3.142 -0.000 2.169) 3.818 4.269 ( -1.832 -0.000 -3.191) 3.679 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 8.672 8.672 0.000) 12.264 0.359 ( 8.489 8.489 0.000) 12.005 0.775 ( 18.138 18.138 0.000) 25.651 0.894 ( -0.124 -0.124 0.000) 0.176 0.894 ( -1.492 -1.492 0.000) 2.110 1.080 ( -0.708 -0.708 0.000) 1.001 1.152 ( 0.558 0.558 0.000) 0.789 1.216 ( -2.929 -2.929 0.000) 4.143 1.294 ( 1.581 1.581 0.000) 2.235 1.305 ( -4.638 -4.638 0.000) 6.559 1.429 ( -4.317 -4.317 0.000) 6.105 1.445 ( -1.703 -1.703 0.000) 2.409 1.526 ( 0.191 0.191 0.000) 0.271 1.645 ( -1.132 -1.132 0.000) 1.602 1.656 ( -2.364 -2.364 0.000) 3.343 1.826 ( -3.043 -3.043 0.000) 4.304 1.835 ( -3.153 -3.153 0.000) 4.459 1.876 ( 1.149 1.149 0.000) 1.625 1.906 ( -0.562 -0.562 0.000) 0.795 2.001 ( -1.122 -1.122 0.000) 1.586 2.020 ( -1.175 -1.175 0.000) 1.662 2.076 ( -5.085 -5.085 0.000) 7.191 2.122 ( 0.558 0.558 0.000) 0.790 2.133 ( -3.343 -3.343 0.000) 4.728 2.166 ( 0.634 0.634 0.000) 0.897 2.176 ( 2.402 2.402 0.000) 3.397 2.219 ( 0.218 0.218 0.000) 0.309 2.269 ( 0.576 0.576 0.000) 0.814 2.289 ( 5.228 5.228 0.000) 7.394 2.470 ( 5.338 5.338 0.000) 7.549 2.562 ( -0.040 -0.040 0.000) 0.057 2.654 ( -3.013 -3.013 0.000) 4.261 2.676 ( 3.910 3.910 0.000) 5.529 2.732 ( -2.555 -2.555 0.000) 3.613 2.880 ( -2.246 -2.246 0.000) 3.177 2.993 ( 3.857 3.857 0.000) 5.454 3.016 ( 3.807 3.807 0.000) 5.384 3.285 ( -1.479 -1.479 0.000) 2.092 3.369 ( 0.441 0.441 0.000) 0.624 3.371 ( -0.815 -0.815 0.000) 1.152 3.387 ( 1.288 1.288 0.000) 1.822 3.591 ( 5.260 5.260 0.000) 7.438 3.694 ( -1.037 -1.037 0.000) 1.467 3.855 ( -0.808 -0.808 0.000) 1.143 3.870 ( -4.031 -4.031 0.000) 5.700 3.948 ( -3.640 -3.640 0.000) 5.147 4.285 ( -0.592 -0.592 0.000) 0.837 4.359 ( 0.795 0.795 0.000) 1.124 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -6.604 3.751 1.065) 7.670 0.723 ( 8.538 3.502 -1.518) 9.352 0.899 ( 10.044 -3.763 1.840) 10.883 0.942 ( -7.483 -2.797 -1.600) 8.147 0.989 ( -2.519 0.178 1.085) 2.748 1.022 ( 2.763 1.259 -1.632) 3.447 1.161 ( -2.039 -3.831 0.719) 4.399 1.175 ( 2.785 -3.657 -0.395) 4.613 1.415 ( -5.827 3.141 1.999) 6.915 1.432 ( 3.421 -2.630 1.913) 4.721 1.465 ( -0.643 -0.982 -1.640) 2.016 1.485 ( 4.559 1.190 -1.904) 5.082 1.526 ( -6.365 -5.947 -0.107) 8.712 1.542 ( 6.659 -4.538 -1.081) 8.130 1.609 ( 5.627 3.325 1.944) 6.819 1.646 ( -0.552 1.687 -1.374) 2.245 1.739 ( -0.952 2.542 0.793) 2.828 1.767 ( -1.173 3.888 -0.083) 4.062 1.809 ( -2.392 -0.795 3.767) 4.533 1.907 ( -1.209 2.902 -1.203) 3.366 1.916 ( 0.702 -0.876 -2.108) 2.389 1.975 ( -0.473 0.347 -3.004) 3.060 2.054 ( -1.532 0.585 1.261) 2.068 2.074 ( -0.422 -0.937 0.266) 1.061 2.203 ( -0.512 1.047 1.323) 1.763 2.230 ( -0.591 1.386 -0.034) 1.507 2.281 ( -0.123 -0.920 0.339) 0.988 2.302 ( 2.538 3.232 -0.923) 4.212 2.448 ( -3.894 -1.247 1.260) 4.278 2.475 ( -2.029 -0.470 -0.886) 2.263 2.628 ( 1.832 -0.868 0.876) 2.208 2.643 ( 0.002 0.678 -0.078) 0.682 2.714 ( 5.013 -0.408 -0.088) 5.030 2.734 ( -1.789 -1.376 -1.673) 2.809 2.897 ( 3.014 2.703 2.788) 4.916 2.954 ( -3.245 3.839 -1.897) 5.373 3.236 ( -3.093 -0.177 -0.041) 3.099 3.244 ( 1.320 0.134 -0.736) 1.517 3.304 ( 3.362 1.310 0.922) 3.725 3.313 ( -2.681 1.893 0.046) 3.282 3.422 ( -1.714 -0.891 2.730) 3.344 3.507 ( -1.287 -0.994 -4.360) 4.654 3.759 ( -4.434 -4.494 2.292) 6.717 3.783 ( 0.175 -6.718 -0.415) 6.733 3.838 ( -4.455 -3.558 2.700) 6.308 3.919 ( 9.499 -2.091 -3.432) 10.314 4.241 ( -2.638 3.467 3.143) 5.372 4.321 ( 1.149 3.207 -3.251) 4.709 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( -5.570 5.570 -5.607) 9.669 0.443 ( -6.598 6.598 -6.063) 11.128 0.838 ( -15.317 15.317 -4.060) 22.039 0.908 ( 1.667 -1.667 -1.168) 2.631 0.916 ( 0.114 -0.114 -1.799) 1.807 1.084 ( 0.314 -0.314 -0.530) 0.691 1.183 ( -0.333 0.333 -2.544) 2.587 1.219 ( 2.676 -2.676 -0.424) 3.808 1.270 ( -1.167 1.167 1.608) 2.304 1.298 ( 4.318 -4.318 0.516) 6.128 1.409 ( 2.299 -2.299 1.988) 3.811 1.455 ( -0.543 0.543 -1.360) 1.562 1.554 ( -0.146 0.146 -2.632) 2.640 1.661 ( 1.134 -1.134 -0.644) 1.728 1.692 ( 4.130 -4.130 -2.319) 6.284 1.807 ( 1.483 -1.483 0.685) 2.206 1.836 ( 0.295 -0.295 5.449) 5.465 1.849 ( 3.576 -3.576 -0.196) 5.061 1.868 ( 0.012 -0.012 -0.300) 0.301 1.997 ( 0.986 -0.986 4.532) 4.742 2.004 ( 1.230 -1.230 0.740) 1.890 2.033 ( 1.267 -1.267 -0.871) 1.992 2.090 ( 3.985 -3.985 1.661) 5.875 2.156 ( -2.266 2.266 0.346) 3.223 2.168 ( 1.437 -1.437 0.542) 2.104 2.179 ( -1.882 1.882 1.305) 2.965 2.231 ( 0.604 -0.604 -2.800) 2.927 2.285 ( -3.162 3.162 0.180) 4.475 2.299 ( -0.461 0.461 -2.274) 2.365 2.416 ( -5.207 5.207 7.298) 10.368 2.490 ( -3.235 3.235 2.008) 4.996 2.672 ( 0.587 -0.587 -2.222) 2.372 2.692 ( -3.888 3.888 -1.482) 5.694 2.753 ( 1.812 -1.812 -0.394) 2.592 2.890 ( 1.947 -1.947 -0.567) 2.811 2.985 ( -2.427 2.427 0.492) 3.467 3.022 ( -3.657 3.657 -0.499) 5.196 3.267 ( -0.386 0.386 2.030) 2.102 3.330 ( 0.180 -0.180 1.751) 1.769 3.340 ( -3.405 3.405 6.191) 7.844 3.403 ( 0.105 -0.105 -1.160) 1.169 3.476 ( -2.334 2.334 5.730) 6.613 3.573 ( -5.238 5.238 3.200) 8.069 3.838 ( 0.821 -0.821 0.508) 1.267 3.868 ( 4.044 -4.044 0.193) 5.722 4.028 ( -0.351 0.351 -2.407) 2.458 4.307 ( 0.705 -0.705 -1.515) 1.813 4.331 ( 2.453 -2.453 0.661) 3.531 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 6.298 6.298 0.000) 8.907 0.681 ( 7.302 7.302 0.000) 10.326 0.867 ( 0.095 0.095 0.000) 0.134 0.953 ( 1.380 1.380 0.000) 1.952 1.047 ( 0.833 0.833 0.000) 1.178 1.047 ( -5.327 -5.327 0.000) 7.533 1.076 ( -1.908 -1.908 0.000) 2.698 1.140 ( -3.456 -3.456 0.000) 4.888 1.244 ( -1.373 -1.373 0.000) 1.942 1.319 ( -0.011 -0.011 0.000) 0.015 1.445 ( 7.569 7.569 0.000) 10.704 1.517 ( -7.349 -7.349 0.000) 10.394 1.529 ( -3.656 -3.656 0.000) 5.170 1.541 ( 0.580 0.580 0.000) 0.821 1.544 ( 9.342 9.342 0.000) 13.212 1.721 ( 2.138 2.138 0.000) 3.024 1.793 ( -6.154 -6.154 0.000) 8.704 1.803 ( -2.967 -2.967 0.000) 4.197 1.815 ( 0.585 0.585 0.000) 0.828 1.925 ( -0.116 -0.116 0.000) 0.164 1.981 ( -0.521 -0.521 0.000) 0.737 2.013 ( -0.440 -0.440 0.000) 0.622 2.036 ( -1.857 -1.857 0.000) 2.627 2.162 ( 1.104 1.104 0.000) 1.561 2.204 ( 0.193 0.193 0.000) 0.273 2.250 ( 1.072 1.072 0.000) 1.516 2.274 ( 1.279 1.279 0.000) 1.809 2.339 ( 3.805 3.805 0.000) 5.381 2.426 ( 0.018 0.018 0.000) 0.026 2.527 ( -1.078 -1.078 0.000) 1.525 2.528 ( -1.391 -1.391 0.000) 1.967 2.632 ( 2.394 2.394 0.000) 3.385 2.676 ( -0.243 -0.243 0.000) 0.344 2.760 ( -3.576 -3.576 0.000) 5.057 2.856 ( 4.837 4.837 0.000) 6.841 3.130 ( 1.567 1.567 0.000) 2.216 3.153 ( 3.690 3.690 0.000) 5.219 3.262 ( 0.187 0.187 0.000) 0.265 3.298 ( -3.290 -3.290 0.000) 4.653 3.388 ( 0.414 0.414 0.000) 0.586 3.398 ( -0.276 -0.276 0.000) 0.390 3.621 ( -2.626 -2.626 0.000) 3.713 3.672 ( -4.624 -4.624 0.000) 6.539 3.753 ( -4.094 -4.094 0.000) 5.789 3.772 ( -3.583 -3.583 0.000) 5.068 3.789 ( 3.160 3.160 0.000) 4.469 4.278 ( 0.090 0.090 0.000) 0.127 4.404 ( 1.346 1.346 0.000) 1.904 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -5.119 5.119 0.118) 7.240 0.768 ( -4.377 4.377 -2.584) 6.708 0.874 ( 1.116 -1.116 -0.284) 1.604 0.978 ( -1.125 1.125 -0.044) 1.592 1.004 ( 6.150 -6.150 1.319) 8.798 1.065 ( 2.126 -2.126 0.181) 3.012 1.121 ( 0.851 -0.851 -4.050) 4.225 1.174 ( 4.517 -4.517 -0.993) 6.464 1.303 ( 0.735 -0.735 0.866) 1.353 1.334 ( -0.407 0.407 -3.998) 4.039 1.393 ( -9.552 9.552 1.700) 13.616 1.442 ( 6.784 -6.784 1.261) 9.676 1.550 ( 7.287 -7.287 -0.939) 10.348 1.639 ( 1.266 -1.266 2.621) 3.174 1.667 ( -1.004 1.004 -4.301) 4.529 1.677 ( -0.005 0.005 -1.387) 1.387 1.709 ( -1.025 1.025 6.679) 6.834 1.802 ( -4.053 4.053 -2.739) 6.352 1.908 ( 0.297 -0.297 -0.846) 0.944 1.914 ( 0.231 -0.231 -0.142) 0.356 1.952 ( 1.826 -1.826 -0.713) 2.678 1.994 ( -0.763 0.763 -0.893) 1.400 2.039 ( -1.376 1.376 -0.279) 1.966 2.052 ( 0.626 -0.626 4.487) 4.574 2.203 ( 0.165 -0.165 0.310) 0.388 2.221 ( -0.477 0.477 -0.793) 1.041 2.263 ( -1.995 1.995 2.299) 3.639 2.343 ( -2.099 2.099 0.993) 3.130 2.409 ( -1.290 1.290 -2.600) 3.177 2.452 ( -2.195 2.195 2.240) 3.828 2.585 ( -1.527 1.527 0.333) 2.185 2.664 ( 0.380 -0.380 -0.968) 1.107 2.717 ( 3.830 -3.830 -2.262) 5.869 2.763 ( 3.108 -3.108 -0.734) 4.456 2.954 ( -4.889 4.889 -1.905) 7.172 3.010 ( -2.319 2.319 4.113) 5.260 3.132 ( -1.107 1.107 -0.131) 1.570 3.279 ( 0.973 -0.973 0.285) 1.405 3.305 ( -2.324 2.324 -0.719) 3.365 3.372 ( -3.524 3.524 3.914) 6.337 3.390 ( 1.885 -1.885 0.354) 2.690 3.467 ( -0.184 0.184 -1.754) 1.773 3.651 ( -2.125 2.125 3.165) 4.365 3.681 ( 3.700 -3.700 -0.303) 5.242 3.742 ( 3.024 -3.024 1.022) 4.397 3.999 ( 6.250 -6.250 -4.196) 9.784 4.258 ( -2.562 2.562 3.817) 5.262 4.372 ( -1.045 1.045 -2.498) 2.902 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.917 ( -0.000 -0.000 0.000) 0.000 1.918 ( -0.000 -0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( -12.251 -0.000 -0.000) 12.251 0.344 ( -16.761 -0.000 -0.000) 16.761 0.507 ( -24.763 -0.000 -0.000) 24.763 0.874 ( 4.678 0.000 0.000) 4.678 0.949 ( -0.284 -0.000 -0.000) 0.284 1.051 ( 3.303 0.000 0.000) 3.303 1.173 ( -2.862 -0.000 -0.000) 2.862 1.248 ( 2.625 0.000 0.000) 2.625 1.300 ( -6.632 -0.000 -0.000) 6.632 1.365 ( 0.708 0.000 0.000) 0.708 1.465 ( 3.387 0.000 0.000) 3.387 1.484 ( 8.877 0.000 0.000) 8.877 1.517 ( 1.039 0.000 0.000) 1.039 1.670 ( 3.358 0.000 0.000) 3.358 1.676 ( 2.129 0.000 0.000) 2.129 1.835 ( 1.537 0.000 0.000) 1.537 1.838 ( 6.912 0.000 0.000) 6.912 1.854 ( -6.017 -0.000 -0.000) 6.017 1.898 ( 1.665 0.000 0.000) 1.665 2.026 ( 8.729 0.000 0.000) 8.729 2.035 ( 2.197 0.000 0.000) 2.197 2.111 ( 0.839 0.000 0.000) 0.839 2.146 ( 0.897 0.000 0.000) 0.897 2.153 ( -2.416 -0.000 -0.000) 2.416 2.154 ( 2.415 0.000 0.000) 2.415 2.195 ( 5.478 0.000 0.000) 5.478 2.202 ( -4.104 -0.000 -0.000) 4.104 2.226 ( -2.639 -0.000 -0.000) 2.639 2.299 ( -5.567 -0.000 -0.000) 5.567 2.402 ( -8.668 -0.000 -0.000) 8.668 2.562 ( -0.524 -0.000 -0.000) 0.524 2.628 ( -3.357 -0.000 -0.000) 3.357 2.685 ( 3.382 0.000 0.000) 3.382 2.783 ( 4.698 0.000 0.000) 4.698 2.875 ( -3.381 -0.000 -0.000) 3.381 2.904 ( 2.268 0.000 0.000) 2.268 3.020 ( -6.879 -0.000 -0.000) 6.879 3.314 ( 2.385 0.000 0.000) 2.385 3.342 ( 0.086 0.000 0.000) 0.086 3.347 ( 1.151 0.000 0.000) 1.151 3.402 ( -1.482 -0.000 -0.000) 1.482 3.542 ( -8.403 -0.000 -0.000) 8.403 3.693 ( 1.786 0.000 0.000) 1.786 3.863 ( -0.122 -0.000 -0.000) 0.122 3.945 ( 0.796 0.000 0.000) 0.796 3.986 ( 3.999 0.000 0.000) 3.999 4.290 ( 1.414 0.000 0.000) 1.414 4.335 ( 0.661 0.000 0.000) 0.661 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 6.378 0.000 7.857) 10.120 0.432 ( 12.888 0.000 6.253) 14.325 0.629 ( 18.720 0.000 7.671) 20.230 0.895 ( -4.377 -0.000 1.805) 4.734 0.970 ( 0.473 0.000 1.832) 1.892 1.048 ( -3.170 -0.000 -0.253) 3.180 1.201 ( 2.757 0.000 2.587) 3.781 1.248 ( -2.520 -0.000 0.048) 2.520 1.276 ( 6.147 0.000 -1.660) 6.367 1.344 ( 0.833 0.000 -0.982) 1.288 1.432 ( -0.842 -0.000 -2.562) 2.697 1.452 ( -4.119 -0.000 -2.132) 4.638 1.550 ( -0.939 0.000 2.800) 2.953 1.672 ( -1.349 -0.000 -1.113) 1.749 1.737 ( -3.341 -0.000 4.209) 5.374 1.793 ( -4.426 -0.000 -4.175) 6.084 1.802 ( 1.100 0.000 1.000) 1.486 1.879 ( -1.503 -0.000 -0.025) 1.503 1.896 ( -3.891 -0.000 -0.110) 3.892 1.997 ( 0.322 -0.000 -6.053) 6.062 2.035 ( -2.347 -0.000 -0.136) 2.351 2.051 ( -6.703 -0.000 0.529) 6.724 2.115 ( 0.981 0.000 -1.489) 1.783 2.149 ( 1.729 0.000 -0.205) 1.741 2.157 ( 2.855 0.000 -3.269) 4.340 2.192 ( -3.625 -0.000 -0.563) 3.669 2.215 ( 0.237 0.000 2.129) 2.142 2.274 ( 1.608 0.000 2.490) 2.964 2.314 ( 2.889 0.000 0.895) 3.024 2.343 ( 9.330 0.000 -7.480) 11.958 2.447 ( 5.930 0.000 -3.559) 6.916 2.645 ( 3.908 0.000 1.496) 4.185 2.662 ( 4.297 0.000 0.881) 4.386 2.770 ( -4.523 -0.000 -1.206) 4.681 2.911 ( -2.120 -0.000 0.409) 2.159 2.925 ( 0.269 0.000 2.687) 2.700 3.015 ( 6.616 0.000 -0.337) 6.625 3.224 ( 6.577 0.000 -8.135) 10.461 3.297 ( -1.914 -0.000 -1.284) 2.305 3.368 ( 1.577 0.000 -2.050) 2.586 3.407 ( 1.582 0.000 0.254) 1.603 3.429 ( 4.361 0.000 -5.090) 6.702 3.516 ( 7.913 0.000 -1.925) 8.143 3.846 ( -0.310 -0.000 -0.624) 0.697 3.944 ( -0.762 -0.000 -0.131) 0.774 3.984 ( 1.921 0.000 -0.202) 1.932 4.313 ( -1.389 -0.000 1.798) 2.272 4.368 ( -6.960 -0.000 1.442) 7.107 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 6.229 0.000 -0.890) 6.293 0.686 ( -9.327 -0.000 1.775) 9.494 0.950 ( -9.661 -0.000 -1.104) 9.724 0.961 ( 1.981 0.000 -0.255) 1.997 1.011 ( 8.591 0.000 0.548) 8.608 1.012 ( -3.201 -0.000 0.705) 3.278 1.206 ( 1.502 0.000 -0.575) 1.609 1.216 ( -2.325 -0.000 0.186) 2.333 1.330 ( 11.215 0.000 -2.904) 11.585 1.401 ( -13.004 -0.000 2.656) 13.273 1.522 ( -5.617 -0.000 -0.437) 5.634 1.522 ( 1.376 0.000 -1.038) 1.724 1.538 ( -3.624 -0.000 -2.387) 4.339 1.599 ( -0.132 0.000 1.563) 1.569 1.627 ( 9.289 0.000 0.844) 9.327 1.630 ( -6.728 -0.000 1.056) 6.810 1.700 ( 0.494 0.000 0.553) 0.741 1.711 ( 2.975 0.000 1.737) 3.446 1.827 ( 3.258 0.000 -3.916) 5.094 1.859 ( -1.346 -0.000 -2.181) 2.563 1.946 ( -1.188 0.000 4.175) 4.341 1.955 ( 2.604 0.000 3.784) 4.593 2.052 ( 0.976 -0.000 -2.555) 2.735 2.082 ( 0.087 -0.000 -0.908) 0.912 2.193 ( -0.779 -0.000 0.233) 0.813 2.200 ( 1.360 0.000 -0.279) 1.388 2.277 ( -1.971 -0.000 -1.049) 2.233 2.298 ( -0.120 0.000 0.933) 0.941 2.460 ( 4.081 0.000 -0.970) 4.194 2.479 ( 3.841 0.000 0.455) 3.868 2.633 ( -0.528 -0.000 -1.245) 1.352 2.638 ( -1.511 -0.000 -0.352) 1.552 2.715 ( -5.811 -0.000 0.416) 5.826 2.744 ( 1.367 0.000 2.596) 2.934 2.876 ( -2.647 -0.000 -2.191) 3.436 2.913 ( 2.550 0.000 1.047) 2.757 3.233 ( 3.334 0.000 0.112) 3.336 3.241 ( -1.563 -0.000 0.765) 1.740 3.290 ( 2.866 0.000 -0.521) 2.913 3.291 ( -2.997 -0.000 -0.623) 3.061 3.434 ( 2.005 0.000 -2.599) 3.282 3.519 ( 1.049 0.000 4.581) 4.699 3.804 ( 8.502 0.000 -5.108) 9.918 3.870 ( 0.886 0.000 0.436) 0.988 3.888 ( -0.800 -0.000 -0.232) 0.833 3.936 ( -9.279 -0.000 3.785) 10.021 4.194 ( 3.586 0.000 -3.471) 4.991 4.279 ( -1.894 -0.000 3.454) 3.940 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 8.327 4.978 0.850) 9.739 0.659 ( 12.423 -1.568 3.552) 13.015 0.826 ( -5.724 2.942 1.686) 6.653 0.954 ( 2.368 -0.341 0.628) 2.473 1.029 ( -2.853 2.073 0.679) 3.592 1.097 ( 1.633 1.840 0.378) 2.489 1.151 ( -1.775 -4.249 -0.062) 4.605 1.203 ( 0.450 -0.551 1.412) 1.581 1.263 ( 5.648 3.257 -0.479) 6.537 1.322 ( 3.159 -5.227 -0.030) 6.107 1.401 ( 4.302 -4.919 0.079) 6.536 1.498 ( 3.762 3.584 3.496) 6.263 1.541 ( -2.079 2.448 2.790) 4.254 1.586 ( -5.189 -3.371 0.125) 6.189 1.639 ( -2.887 -2.509 -0.025) 3.825 1.715 ( -6.390 -2.478 -0.260) 6.858 1.753 ( -2.593 1.103 -1.428) 3.160 1.811 ( -2.261 2.042 0.020) 3.046 1.867 ( -1.002 0.354 -0.864) 1.370 1.945 ( -4.709 -2.786 -0.595) 5.504 1.967 ( -3.416 2.160 -1.819) 4.432 1.989 ( -0.565 0.411 -2.188) 2.297 2.055 ( 0.026 -2.057 -0.703) 2.173 2.122 ( -2.862 0.886 -0.564) 3.048 2.199 ( 0.932 1.151 1.377) 2.023 2.217 ( 1.761 0.316 -2.046) 2.718 2.247 ( 2.474 1.571 0.703) 3.014 2.290 ( -0.419 1.608 2.407) 2.925 2.400 ( 5.844 -2.130 -2.891) 6.859 2.499 ( 1.946 1.302 -4.453) 5.031 2.575 ( 5.101 0.755 -0.303) 5.166 2.631 ( -2.179 -1.385 3.266) 4.163 2.699 ( -2.755 0.462 2.244) 3.583 2.767 ( 1.553 1.368 0.219) 2.081 2.851 ( -0.440 -0.196 1.727) 1.793 2.992 ( -0.582 5.193 -1.415) 5.414 3.146 ( 6.532 -0.507 -0.688) 6.588 3.267 ( 0.343 0.221 0.080) 0.416 3.296 ( -2.018 1.381 -1.682) 2.968 3.372 ( -2.346 1.663 0.719) 2.964 3.421 ( 1.763 -1.210 0.318) 2.162 3.513 ( 0.920 0.117 -7.396) 7.454 3.708 ( 7.949 0.303 -3.206) 8.577 3.805 ( -1.932 -6.831 -0.426) 7.111 3.821 ( -0.681 -3.755 0.020) 3.816 3.965 ( -6.032 -2.251 5.728) 8.618 4.286 ( -1.586 1.481 1.928) 2.902 4.305 ( 0.011 2.697 -3.848) 4.699 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 5.426 10.390 -0.000) 11.722 0.609 ( -1.608 14.093 -0.000) 14.185 0.805 ( 3.605 -6.004 0.000) 7.003 0.945 ( -0.143 2.765 -0.000) 2.769 1.026 ( 1.878 -2.113 0.000) 2.827 1.084 ( 4.106 5.232 -0.000) 6.651 1.151 ( -4.103 -2.443 -0.000) 4.775 1.185 ( -1.839 0.952 -0.000) 2.071 1.266 ( 3.779 6.769 -0.000) 7.753 1.333 ( -5.122 -1.742 -0.000) 5.410 1.390 ( -5.438 6.866 -0.000) 8.759 1.460 ( 1.325 2.608 -0.000) 2.926 1.510 ( 2.472 -2.319 0.000) 3.390 1.583 ( -1.634 -4.300 0.000) 4.599 1.641 ( -2.838 -1.212 -0.000) 3.086 1.720 ( -4.190 -3.471 -0.000) 5.441 1.759 ( 4.778 -7.446 0.000) 8.847 1.806 ( 0.467 -1.601 0.000) 1.668 1.881 ( -1.549 -5.784 0.000) 5.988 1.981 ( 3.997 -2.611 0.000) 4.775 1.984 ( -3.478 -1.503 -0.000) 3.789 1.995 ( -1.705 -0.710 -0.000) 1.846 2.095 ( -3.191 -1.480 -0.000) 3.518 2.110 ( 2.701 -1.942 0.000) 3.326 2.179 ( 2.283 0.757 0.000) 2.405 2.226 ( 2.132 1.077 0.000) 2.388 2.249 ( -1.636 2.281 -0.000) 2.807 2.261 ( 3.603 0.984 0.000) 3.735 2.450 ( -1.921 8.142 -0.000) 8.366 2.555 ( -1.418 -1.150 -0.000) 1.826 2.562 ( -1.020 -2.595 0.000) 2.788 2.599 ( 0.785 4.299 -0.000) 4.370 2.666 ( 1.830 -2.872 0.000) 3.405 2.774 ( 2.412 4.643 -0.000) 5.232 2.820 ( -2.256 -3.496 0.000) 4.161 3.008 ( 6.135 -0.032 0.000) 6.135 3.156 ( -0.295 7.093 -0.000) 7.099 3.265 ( -0.559 -0.579 0.000) 0.805 3.326 ( 0.216 -3.228 0.000) 3.235 3.352 ( 2.541 -1.762 0.000) 3.092 3.413 ( -1.142 0.329 -0.000) 1.189 3.646 ( -0.687 -3.178 0.000) 3.252 3.748 ( 0.501 9.841 -0.000) 9.854 3.812 ( -6.810 -1.890 -0.000) 7.067 3.838 ( -4.518 -1.183 -0.000) 4.671 3.846 ( -2.580 -6.375 0.000) 6.877 4.260 ( 1.447 -2.112 0.000) 2.560 4.362 ( 2.724 -0.129 0.000) 2.727 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -5.977 5.587 0.816) 8.222 0.805 ( 5.464 3.855 -0.393) 6.699 0.849 ( 7.315 -0.846 1.949) 7.617 0.895 ( -6.446 -1.393 -1.732) 6.818 1.000 ( -0.793 0.186 1.682) 1.869 1.060 ( 3.424 2.427 -3.131) 5.237 1.074 ( -2.591 -4.090 0.550) 4.872 1.089 ( 3.097 -4.159 -0.616) 5.222 1.315 ( 4.475 -4.319 2.123) 6.572 1.376 ( -2.663 -5.259 -0.936) 5.969 1.380 ( -2.479 -6.435 -0.679) 6.929 1.406 ( 1.550 -6.086 -2.441) 6.738 1.553 ( -4.726 5.343 2.363) 7.514 1.574 ( 5.115 3.417 1.561) 6.347 1.675 ( 0.067 1.764 -1.884) 2.582 1.684 ( -0.810 1.543 -2.496) 3.044 1.758 ( -3.608 -1.585 5.791) 7.004 1.834 ( 6.081 5.342 2.786) 8.560 1.862 ( 0.131 4.243 -0.003) 4.245 1.895 ( 1.158 -0.237 -4.123) 4.289 1.954 ( -2.248 -0.471 -0.665) 2.392 1.965 ( -0.025 -0.883 -1.360) 1.622 2.044 ( 1.200 -0.532 2.624) 2.934 2.101 ( -3.278 3.046 -2.062) 4.927 2.202 ( -0.530 -1.570 0.446) 1.716 2.231 ( -0.022 0.156 -1.690) 1.697 2.316 ( -2.187 3.286 3.584) 5.332 2.385 ( 2.072 3.867 -1.895) 4.779 2.413 ( -2.295 -1.801 1.114) 3.123 2.455 ( 1.140 -1.500 -2.213) 2.907 2.610 ( 0.649 -0.668 2.211) 2.400 2.654 ( 0.416 0.374 -1.411) 1.518 2.689 ( -1.741 -2.590 -0.170) 3.125 2.693 ( 2.617 -1.668 -0.313) 3.119 2.984 ( 3.692 5.352 3.003) 7.162 3.050 ( -4.265 5.379 -2.343) 7.253 3.207 ( -4.555 -2.948 0.554) 5.454 3.230 ( 3.698 -2.024 -1.533) 4.486 3.326 ( 3.231 0.664 1.755) 3.736 3.356 ( -2.573 2.055 -0.866) 3.405 3.417 ( -0.613 0.621 2.651) 2.791 3.492 ( -1.859 -0.279 -3.453) 3.932 3.652 ( 1.412 -5.158 0.181) 5.351 3.662 ( -1.720 -4.410 -0.533) 4.763 3.771 ( -5.167 -2.928 4.411) 7.397 3.864 ( 6.544 -2.886 -3.307) 7.880 4.299 ( -1.391 2.067 3.124) 3.996 4.378 ( 0.505 2.122 -3.118) 3.805 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 6.101 -6.345 0.000) 8.802 0.813 ( 3.091 5.065 -0.000) 5.933 0.820 ( -0.987 8.365 -0.000) 8.423 0.916 ( -1.734 -6.340 0.000) 6.573 0.982 ( -0.357 0.619 -0.000) 0.714 1.067 ( -3.981 -2.519 -0.000) 4.711 1.097 ( -4.047 3.500 -0.000) 5.350 1.106 ( 3.876 4.678 -0.000) 6.075 1.291 ( -4.531 4.818 -0.000) 6.614 1.371 ( -6.817 -6.643 -0.000) 9.518 1.398 ( -6.467 6.872 -0.000) 9.436 1.464 ( -3.254 -2.365 -0.000) 4.022 1.518 ( 5.033 -3.774 0.000) 6.291 1.540 ( 1.417 3.352 -0.000) 3.639 1.666 ( -2.739 -5.829 0.000) 6.440 1.710 ( 1.237 -3.224 0.000) 3.453 1.746 ( 0.353 -0.041 0.000) 0.356 1.775 ( 9.484 10.694 -0.000) 14.294 1.847 ( 4.309 2.253 0.000) 4.862 1.939 ( -0.905 0.055 -0.000) 0.907 1.977 ( 0.174 -2.693 0.000) 2.698 1.980 ( -0.904 0.666 -0.000) 1.123 2.013 ( -3.018 -0.553 -0.000) 3.068 2.128 ( 4.712 -4.085 0.000) 6.237 2.206 ( -2.826 0.301 -0.000) 2.842 2.255 ( 1.359 -0.652 0.000) 1.507 2.258 ( 3.148 -2.268 0.000) 3.880 2.389 ( -1.066 -2.894 0.000) 3.084 2.416 ( 3.785 2.741 0.000) 4.673 2.491 ( 0.277 -2.533 0.000) 2.549 2.574 ( -2.338 3.925 -0.000) 4.568 2.672 ( 0.900 -0.065 0.000) 0.902 2.694 ( -3.665 -1.723 -0.000) 4.050 2.696 ( -1.506 3.725 -0.000) 4.018 2.943 ( 5.527 3.283 0.000) 6.428 3.078 ( 5.285 -4.187 0.000) 6.743 3.201 ( -3.263 -5.021 0.000) 5.988 3.269 ( 0.452 0.497 -0.000) 0.672 3.285 ( -1.814 6.156 -0.000) 6.418 3.366 ( 2.662 -2.251 0.000) 3.486 3.385 ( 0.873 -1.549 0.000) 1.778 3.543 ( -1.231 -3.463 0.000) 3.676 3.656 ( -5.497 1.115 -0.000) 5.609 3.681 ( -1.024 -4.588 0.000) 4.701 3.689 ( -5.445 -1.436 -0.000) 5.631 3.905 ( -2.896 7.248 -0.000) 7.805 4.259 ( 1.973 -1.921 0.000) 2.753 4.417 ( 2.062 0.016 0.000) 2.062 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 2.502 -2.701 2.705) 4.568 0.738 ( -1.484 -9.957 2.778) 10.443 0.868 ( 1.091 5.278 1.690) 5.648 0.965 ( -0.074 -0.616 0.259) 0.672 1.061 ( 1.167 4.283 1.256) 4.613 1.092 ( 2.911 -0.308 0.012) 2.928 1.144 ( -4.063 0.874 -0.609) 4.201 1.217 ( 3.098 -2.639 -0.604) 4.114 1.257 ( -1.387 1.042 0.366) 1.773 1.366 ( -3.835 -5.874 4.001) 8.075 1.382 ( -4.309 -4.625 -1.325) 6.458 1.568 ( -1.976 4.067 -0.054) 4.522 1.600 ( -1.586 2.456 1.550) 3.310 1.629 ( 2.649 1.659 3.872) 4.977 1.656 ( 1.046 0.677 2.268) 2.588 1.681 ( 2.390 -1.198 -4.056) 4.858 1.713 ( -4.135 6.310 -0.145) 7.546 1.774 ( -0.963 2.113 -0.654) 2.413 1.885 ( 1.706 6.090 -3.278) 7.124 1.910 ( 0.654 -0.339 2.375) 2.487 1.925 ( 2.417 1.033 -2.196) 3.425 1.974 ( 1.008 -0.294 0.100) 1.055 2.046 ( -2.174 1.593 -0.404) 2.725 2.081 ( -0.801 0.967 -2.225) 2.555 2.176 ( 1.428 -1.622 -1.387) 2.568 2.216 ( 0.293 -1.038 0.746) 1.312 2.277 ( -1.610 -0.185 1.410) 2.148 2.327 ( 0.384 -2.355 -0.838) 2.529 2.353 ( 2.580 -1.946 -0.093) 3.233 2.392 ( 3.150 -6.000 -3.961) 7.849 2.575 ( -0.088 -5.069 0.329) 5.081 2.669 ( -0.062 1.859 -0.014) 1.860 2.772 ( -0.799 2.724 4.002) 4.907 2.796 ( 0.315 1.398 1.940) 2.412 2.878 ( 1.842 -2.488 0.471) 3.131 2.944 ( 2.313 1.596 -2.725) 3.915 3.135 ( -0.200 -5.671 -0.233) 5.680 3.257 ( 2.799 -1.765 -1.431) 3.605 3.269 ( 1.149 -1.089 -0.123) 1.588 3.321 ( 0.954 -3.673 -4.413) 5.821 3.400 ( -0.023 1.678 0.052) 1.679 3.474 ( -0.325 -1.698 1.793) 2.490 3.623 ( 0.418 -7.231 -3.837) 8.197 3.798 ( -5.965 1.613 -0.244) 6.184 3.815 ( -4.369 0.694 -0.367) 4.439 4.074 ( 0.016 3.275 3.639) 4.896 4.218 ( 0.487 2.638 -2.984) 4.013 4.342 ( 1.634 0.891 2.183) 2.869 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -11.762 -0.000 -0.000) 11.762 0.663 ( -14.969 -0.000 -0.000) 14.969 0.765 ( 6.649 0.000 0.000) 6.649 0.954 ( -0.144 -0.000 -0.000) 0.144 0.970 ( -19.786 -0.000 -0.000) 19.786 0.995 ( 0.488 0.000 0.000) 0.488 1.206 ( 0.507 0.000 0.000) 0.507 1.220 ( -0.428 -0.000 -0.000) 0.428 1.263 ( 7.201 0.000 0.000) 7.201 1.422 ( -0.824 -0.000 -0.000) 0.824 1.424 ( -1.866 -0.000 -0.000) 1.866 1.461 ( -8.642 -0.000 -0.000) 8.642 1.467 ( 4.769 0.000 0.000) 4.769 1.593 ( 4.016 0.000 0.000) 4.016 1.660 ( -0.839 -0.000 -0.000) 0.839 1.698 ( 5.680 0.000 0.000) 5.680 1.783 ( 4.361 0.000 0.000) 4.361 1.859 ( 6.892 0.000 0.000) 6.892 1.867 ( 1.617 0.000 0.000) 1.617 1.884 ( 3.914 0.000 0.000) 3.914 1.997 ( 1.001 0.000 0.000) 1.001 2.072 ( 3.857 0.000 0.000) 3.857 2.084 ( 1.973 0.000 0.000) 1.973 2.091 ( 3.695 0.000 0.000) 3.695 2.163 ( -1.509 -0.000 -0.000) 1.509 2.206 ( -2.659 -0.000 -0.000) 2.659 2.220 ( 1.080 0.000 0.000) 1.080 2.280 ( -2.326 -0.000 -0.000) 2.326 2.473 ( -9.813 -0.000 -0.000) 9.813 2.562 ( -3.447 -0.000 -0.000) 3.447 2.580 ( -1.249 -0.000 -0.000) 1.249 2.598 ( 1.355 0.000 0.000) 1.355 2.625 ( 5.259 0.000 0.000) 5.259 2.760 ( -3.334 -0.000 -0.000) 3.334 2.844 ( 3.431 0.000 0.000) 3.431 2.933 ( -1.704 -0.000 -0.000) 1.704 3.160 ( -6.701 -0.000 -0.000) 6.701 3.278 ( 1.244 0.000 0.000) 1.244 3.316 ( 1.783 0.000 0.000) 1.783 3.318 ( 2.677 0.000 0.000) 2.677 3.427 ( -0.495 -0.000 -0.000) 0.495 3.653 ( 2.159 0.000 0.000) 2.159 3.746 ( -11.618 -0.000 -0.000) 11.618 3.869 ( -0.592 -0.000 -0.000) 0.592 3.872 ( 7.098 0.000 0.000) 7.098 3.918 ( 1.938 0.000 0.000) 1.938 4.241 ( 3.647 0.000 0.000) 3.647 4.322 ( 0.443 0.000 0.000) 0.443 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 0.000 10.689) 10.689 0.268 ( 0.000 0.000 10.689) 10.689 0.389 ( 0.000 0.000 15.802) 15.802 0.964 ( 0.000 0.000 1.611) 1.611 0.964 ( 0.000 0.000 1.611) 1.611 1.060 ( -0.000 -0.000 -0.284) 0.284 1.169 ( 0.000 0.000 2.619) 2.619 1.169 ( 0.000 0.000 2.619) 2.619 1.213 ( -0.000 -0.000 -1.696) 1.696 1.278 ( -0.000 -0.000 -0.040) 0.040 1.443 ( -0.000 -0.000 -4.186) 4.186 1.443 ( -0.000 -0.000 -4.186) 4.186 1.558 ( 0.000 0.000 2.726) 2.726 1.697 ( -0.000 -0.000 -0.278) 0.278 1.777 ( 0.000 0.000 3.781) 3.781 1.777 ( 0.000 0.000 3.781) 3.781 1.850 ( -0.000 -0.000 -5.045) 5.045 1.850 ( -0.000 -0.000 -5.045) 5.045 1.979 ( 0.000 0.000 3.968) 3.968 2.019 ( -0.000 -0.000 -5.110) 5.110 2.019 ( -0.000 -0.000 -5.110) 5.110 2.024 ( 0.000 0.000 1.507) 1.507 2.059 ( 0.000 0.000 0.423) 0.423 2.125 ( 0.000 0.000 0.135) 0.135 2.156 ( -0.000 -0.000 -3.512) 3.512 2.239 ( -0.000 -0.000 -4.267) 4.267 2.248 ( 0.000 0.000 3.234) 3.234 2.248 ( 0.000 0.000 3.234) 3.234 2.260 ( -0.000 -0.000 -0.114) 0.114 2.301 ( 0.000 0.000 2.591) 2.591 2.301 ( 0.000 0.000 2.591) 2.591 2.578 ( 0.000 0.000 1.226) 1.226 2.597 ( 0.000 0.000 1.108) 1.108 2.844 ( -0.000 -0.000 -2.320) 2.320 2.918 ( 0.000 0.000 0.713) 0.713 2.918 ( 0.000 0.000 0.713) 0.713 2.934 ( 0.000 0.000 0.395) 0.395 3.086 ( -0.000 -0.000 -0.504) 0.504 3.331 ( -0.000 -0.000 -1.677) 1.677 3.331 ( -0.000 -0.000 -1.677) 1.677 3.404 ( 0.000 0.000 0.962) 0.962 3.404 ( 0.000 0.000 0.962) 0.962 3.405 ( -0.000 -0.000 -2.325) 2.325 3.857 ( -0.000 -0.000 -0.409) 0.409 3.951 ( -0.000 -0.000 -0.115) 0.115 3.951 ( -0.000 -0.000 -0.115) 0.115 4.327 ( 0.000 0.000 1.800) 1.800 4.464 ( 0.000 0.000 0.372) 0.372 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 1.894 0.000 4.345) 4.740 0.778 ( 11.021 0.000 2.784) 11.368 0.854 ( -6.347 -0.000 2.644) 6.875 0.977 ( -1.658 -0.000 -0.540) 1.743 1.015 ( 11.690 0.000 -1.817) 11.830 1.025 ( -0.381 0.000 2.475) 2.504 1.201 ( -2.723 -0.000 -0.929) 2.877 1.218 ( -4.703 -0.000 -0.746) 4.762 1.269 ( -2.133 -0.000 1.123) 2.411 1.430 ( 8.813 0.000 0.697) 8.840 1.433 ( 4.745 0.000 0.470) 4.768 1.533 ( 3.895 0.000 4.895) 6.256 1.594 ( -4.416 -0.000 2.814) 5.236 1.614 ( -2.052 -0.000 -0.418) 2.094 1.650 ( -1.484 -0.000 0.306) 1.515 1.684 ( -4.142 -0.000 -2.076) 4.633 1.742 ( -5.531 -0.000 -0.513) 5.555 1.786 ( -6.239 -0.000 -0.339) 6.248 1.862 ( -6.337 -0.000 -4.552) 7.803 1.907 ( 1.583 0.000 2.990) 3.383 1.910 ( -2.955 -0.000 -1.513) 3.320 1.958 ( 0.676 0.000 -0.946) 1.163 2.078 ( 0.453 -0.000 -2.716) 2.753 2.084 ( -4.413 -0.000 -0.424) 4.434 2.169 ( 1.423 0.000 -1.022) 1.752 2.202 ( 0.559 0.000 2.042) 2.117 2.291 ( 0.815 0.000 2.013) 2.171 2.310 ( -1.114 -0.000 0.245) 1.141 2.340 ( 9.201 0.000 -5.246) 10.592 2.360 ( 4.397 0.000 -2.910) 5.273 2.577 ( 6.079 0.000 0.745) 6.124 2.668 ( -2.718 -0.000 -0.825) 2.841 2.769 ( -0.397 0.000 4.240) 4.258 2.778 ( 1.914 0.000 2.693) 3.304 2.869 ( -0.828 -0.000 -0.391) 0.915 2.928 ( -2.997 -0.000 -0.805) 3.104 3.134 ( 6.088 0.000 -0.558) 6.113 3.223 ( 5.016 0.000 -2.081) 5.430 3.258 ( 0.494 0.000 -0.509) 0.709 3.312 ( 1.119 -0.000 -3.816) 3.977 3.402 ( -0.738 -0.000 -0.529) 0.908 3.476 ( 3.045 0.000 2.137) 3.721 3.622 ( 8.772 0.000 -3.918) 9.607 3.840 ( 1.195 0.000 -0.518) 1.302 3.916 ( -1.440 -0.000 -0.202) 1.454 4.031 ( 1.720 0.000 1.314) 2.165 4.225 ( -8.122 -0.000 -0.495) 8.137 4.322 ( -2.118 -0.000 2.142) 3.013 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 6.939 6.939 -0.350) 9.819 0.698 ( 5.572 5.572 2.923) 8.405 0.869 ( -0.262 -0.262 0.174) 0.410 0.972 ( 2.240 2.240 0.957) 3.310 1.034 ( -5.621 -5.621 -1.083) 8.023 1.044 ( -0.852 -0.852 0.825) 1.461 1.077 ( -2.272 -2.272 0.070) 3.214 1.152 ( -4.157 -4.157 0.891) 5.947 1.258 ( 0.240 0.240 1.660) 1.695 1.323 ( -0.926 -0.926 0.008) 1.310 1.431 ( 9.101 9.101 -1.281) 12.935 1.489 ( -5.309 -5.309 -2.587) 7.941 1.527 ( -7.479 -7.479 0.936) 10.619 1.578 ( 0.960 0.960 3.014) 3.306 1.598 ( 6.205 6.205 3.724) 9.532 1.705 ( 0.564 0.564 -1.479) 1.681 1.769 ( -0.086 -0.086 -0.572) 0.585 1.831 ( -2.005 -2.005 0.472) 2.874 1.863 ( -0.011 -0.011 2.505) 2.505 1.872 ( -1.650 -1.650 -2.187) 3.197 1.994 ( -1.582 -1.582 -2.678) 3.489 1.994 ( -0.616 -0.616 -0.196) 0.894 2.018 ( 0.542 0.542 1.212) 1.434 2.138 ( -0.083 -0.083 -2.354) 2.357 2.207 ( 0.132 0.132 0.347) 0.394 2.224 ( 0.557 0.557 -1.573) 1.759 2.311 ( 3.710 3.710 -0.561) 5.276 2.337 ( 1.314 1.314 2.465) 3.087 2.381 ( 1.593 1.593 -2.449) 3.327 2.500 ( -2.102 -2.102 -1.498) 3.329 2.587 ( 0.836 0.836 1.627) 2.011 2.625 ( 1.269 1.269 0.757) 1.947 2.685 ( -1.212 -1.212 0.675) 1.842 2.751 ( -2.842 -2.842 -0.044) 4.019 2.898 ( 4.287 4.287 2.743) 6.655 3.104 ( 2.662 2.662 -3.625) 5.226 3.130 ( 1.453 1.453 0.041) 2.055 3.282 ( 1.348 1.348 1.224) 2.265 3.289 ( -2.439 -2.439 -0.574) 3.496 3.392 ( -0.450 -0.450 0.202) 0.668 3.413 ( 0.436 0.436 1.043) 1.212 3.515 ( -0.162 -0.162 -6.217) 6.221 3.675 ( -4.322 -4.322 0.200) 6.116 3.714 ( -1.779 -1.779 -2.077) 3.262 3.771 ( 1.041 1.041 -1.283) 1.953 3.883 ( -5.383 -5.383 5.662) 9.487 4.309 ( 0.454 0.454 2.430) 2.513 4.353 ( 1.904 1.904 -3.851) 4.699 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 3.492 -5.187 0.000) 6.253 0.745 ( 3.056 8.997 -0.000) 9.502 0.874 ( -4.140 11.247 -0.000) 11.985 0.968 ( -3.394 -8.643 0.000) 9.285 0.969 ( 1.085 -0.133 0.000) 1.093 1.046 ( 2.109 3.264 -0.000) 3.886 1.151 ( -3.758 -1.785 -0.000) 4.160 1.179 ( -3.369 3.207 -0.000) 4.651 1.389 ( 5.913 -8.404 0.000) 10.276 1.409 ( -5.110 6.455 -0.000) 8.233 1.478 ( -3.325 -4.496 0.000) 5.592 1.506 ( 2.472 7.249 -0.000) 7.658 1.537 ( -7.118 -0.795 -0.000) 7.162 1.562 ( -5.159 2.233 -0.000) 5.622 1.581 ( 7.904 11.862 -0.000) 14.255 1.669 ( 1.554 -1.580 0.000) 2.216 1.729 ( -1.611 -7.033 0.000) 7.215 1.740 ( 0.323 2.053 -0.000) 2.079 1.773 ( 2.579 -1.139 0.000) 2.819 1.923 ( 5.058 -2.782 0.000) 5.772 1.968 ( -1.994 -1.238 -0.000) 2.347 1.999 ( -0.941 1.544 -0.000) 1.808 2.050 ( 2.286 -3.836 0.000) 4.465 2.059 ( -0.354 -1.685 0.000) 1.722 2.201 ( 1.961 -2.333 0.000) 3.048 2.204 ( 0.541 1.538 -0.000) 1.630 2.285 ( -2.401 1.100 -0.000) 2.641 2.313 ( 4.624 2.815 0.000) 5.413 2.431 ( -1.496 -6.131 0.000) 6.311 2.485 ( 0.241 -5.966 0.000) 5.971 2.618 ( -1.653 4.143 -0.000) 4.461 2.640 ( 2.128 0.384 0.000) 2.162 2.720 ( -0.783 5.986 -0.000) 6.037 2.765 ( -2.885 -0.151 -0.000) 2.889 2.853 ( 2.805 2.830 -0.000) 3.985 2.977 ( 4.452 -3.287 0.000) 5.534 3.239 ( -0.512 -4.736 0.000) 4.763 3.262 ( 0.173 0.262 -0.000) 0.314 3.281 ( 1.224 3.921 -0.000) 4.108 3.310 ( 2.494 -2.257 0.000) 3.363 3.391 ( -1.118 -2.254 0.000) 2.516 3.581 ( -1.939 -3.253 0.000) 3.787 3.702 ( -0.926 -7.550 0.000) 7.607 3.787 ( -6.861 -0.540 -0.000) 6.882 3.813 ( -6.021 -0.994 -0.000) 6.103 3.964 ( -2.465 11.160 -0.000) 11.429 4.200 ( 3.731 -3.680 0.000) 5.240 4.363 ( 3.024 0.226 0.000) 3.033 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 0.000 1.752) 1.752 0.854 ( -0.000 -0.000 0.672) 0.672 0.870 ( -0.000 -0.000 -0.563) 0.563 0.881 ( 0.000 0.000 -1.512) 1.512 0.994 ( -0.000 -0.000 3.517) 3.517 1.027 ( -0.000 -0.000 0.545) 0.545 1.042 ( -0.000 -0.000 -0.691) 0.691 1.101 ( -0.000 -0.000 -5.193) 5.193 1.270 ( -0.000 -0.000 2.363) 2.363 1.284 ( -0.000 -0.000 1.126) 1.126 1.309 ( -0.000 -0.000 -0.899) 0.899 1.351 ( -0.000 -0.000 -4.553) 4.553 1.612 ( -0.000 -0.000 3.778) 3.778 1.613 ( -0.000 -0.000 2.837) 2.837 1.691 ( 0.000 0.000 -2.875) 2.875 1.695 ( -0.000 -0.000 -3.813) 3.813 1.737 ( -0.000 -0.000 7.274) 7.274 1.902 ( 0.000 0.000 -6.533) 6.533 1.915 ( 0.000 0.000 0.617) 0.617 1.925 ( 0.000 0.000 0.472) 0.472 1.927 ( -0.000 -0.000 0.407) 0.407 1.930 ( -0.000 -0.000 -0.316) 0.316 2.044 ( -0.000 -0.000 4.795) 4.795 2.141 ( -0.000 -0.000 -3.506) 3.506 2.176 ( -0.000 -0.000 1.860) 1.860 2.240 ( -0.000 -0.000 -2.963) 2.963 2.356 ( -0.000 -0.000 3.994) 3.994 2.382 ( -0.000 -0.000 1.375) 1.375 2.434 ( -0.000 -0.000 -3.026) 3.026 2.438 ( -0.000 -0.000 -2.743) 2.743 2.605 ( -0.000 -0.000 3.002) 3.002 2.652 ( -0.000 -0.000 0.651) 0.651 2.660 ( 0.000 0.000 -1.708) 1.708 2.670 ( -0.000 -0.000 -0.665) 0.665 3.069 ( -0.000 -0.000 3.422) 3.422 3.145 ( -0.000 -0.000 0.367) 0.367 3.154 ( -0.000 -0.000 -0.340) 0.340 3.160 ( -0.000 -0.000 -4.227) 4.227 3.333 ( -0.000 -0.000 2.622) 2.622 3.380 ( -0.000 -0.000 -1.422) 1.422 3.426 ( -0.000 -0.000 2.341) 2.341 3.494 ( -0.000 -0.000 -3.349) 3.349 3.593 ( -0.000 -0.000 1.032) 1.032 3.618 ( -0.000 -0.000 -0.979) 0.979 3.737 ( -0.000 -0.000 4.301) 4.301 3.829 ( -0.000 -0.000 -3.345) 3.345 4.320 ( -0.000 -0.000 3.211) 3.211 4.399 ( -0.000 -0.000 -3.105) 3.105 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 3.690 -3.690 0.000) 5.218 0.799 ( 3.859 -3.859 0.000) 5.458 0.879 ( -1.540 1.540 -0.000) 2.177 0.980 ( 0.613 -0.613 0.000) 0.866 0.986 ( -6.465 6.465 -0.000) 9.142 1.061 ( -2.208 2.208 -0.000) 3.123 1.183 ( -0.089 0.089 -0.000) 0.125 1.189 ( -4.742 4.742 -0.000) 6.706 1.283 ( -0.317 0.317 -0.000) 0.448 1.371 ( 9.636 -9.636 0.000) 13.627 1.411 ( -6.656 6.656 -0.000) 9.413 1.432 ( -0.100 0.100 -0.000) 0.141 1.568 ( -8.270 8.270 -0.000) 11.696 1.586 ( -1.114 1.114 -0.000) 1.575 1.600 ( 0.649 -0.649 0.000) 0.918 1.697 ( -1.182 1.182 -0.000) 1.672 1.735 ( 0.636 -0.636 0.000) 0.899 1.843 ( 3.317 -3.317 0.000) 4.690 1.909 ( 0.158 -0.158 0.000) 0.224 1.912 ( 1.021 -1.021 0.000) 1.443 1.940 ( 0.845 -0.845 0.000) 1.195 2.010 ( -2.549 2.549 -0.000) 3.604 2.023 ( -1.629 1.629 -0.000) 2.303 2.031 ( 4.745 -4.745 0.000) 6.710 2.199 ( 3.138 -3.138 0.000) 4.438 2.234 ( -2.497 2.497 -0.000) 3.531 2.235 ( 0.655 -0.655 0.000) 0.927 2.329 ( 2.314 -2.314 0.000) 3.272 2.421 ( 4.384 -4.384 0.000) 6.200 2.441 ( 1.353 -1.353 0.000) 1.913 2.583 ( 0.969 -0.969 0.000) 1.370 2.671 ( 0.168 -0.168 0.000) 0.238 2.754 ( -5.891 5.891 -0.000) 8.331 2.773 ( -3.421 3.421 -0.000) 4.838 2.952 ( 3.032 -3.032 0.000) 4.288 2.977 ( 5.349 -5.349 0.000) 7.564 3.134 ( 0.852 -0.852 0.000) 1.204 3.276 ( -0.046 0.046 -0.000) 0.065 3.313 ( 2.665 -2.665 0.000) 3.769 3.324 ( 4.220 -4.220 0.000) 5.969 3.384 ( -2.725 2.725 -0.000) 3.853 3.499 ( 0.494 -0.494 0.000) 0.699 3.601 ( 3.153 -3.153 0.000) 4.460 3.685 ( -3.393 3.393 -0.000) 4.799 3.730 ( -3.916 3.916 -0.000) 5.537 4.056 ( -7.288 7.288 -0.000) 10.306 4.205 ( 3.432 -3.432 0.000) 4.853 4.404 ( 1.347 -1.347 0.000) 1.905 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 4.623 -4.623 4.578) 7.981 0.577 ( 0.356 -0.356 7.715) 7.732 0.892 ( 11.459 -11.459 -0.082) 16.206 0.941 ( -2.212 2.212 1.493) 3.466 0.960 ( -0.695 0.695 1.559) 1.843 1.113 ( 0.790 -0.790 2.106) 2.384 1.209 ( -3.241 3.241 -0.177) 4.587 1.243 ( 1.362 -1.362 -0.193) 1.936 1.280 ( -3.933 3.933 -1.201) 5.691 1.296 ( 0.860 -0.860 5.984) 6.106 1.346 ( -0.557 0.557 -3.066) 3.166 1.524 ( 4.142 -4.142 4.446) 7.353 1.639 ( 0.306 -0.306 3.704) 3.729 1.649 ( 0.456 -0.456 -1.415) 1.555 1.657 ( -0.804 0.804 -6.651) 6.747 1.762 ( -5.709 5.709 1.063) 8.143 1.814 ( -3.158 3.158 0.497) 4.494 1.829 ( -1.331 1.331 -0.764) 2.031 1.884 ( 2.760 -2.760 -0.916) 4.009 1.910 ( 0.170 -0.170 -2.613) 2.624 1.970 ( -3.649 3.649 -0.875) 5.234 2.015 ( -1.265 1.265 -4.954) 5.267 2.048 ( -0.562 0.562 0.357) 0.871 2.135 ( -1.398 1.398 -0.788) 2.128 2.164 ( -1.581 1.581 -0.489) 2.289 2.166 ( 3.071 -3.071 1.056) 4.470 2.233 ( 6.922 -6.922 -5.480) 11.218 2.290 ( -0.219 0.219 -0.388) 0.496 2.292 ( -1.335 1.335 1.987) 2.741 2.352 ( 1.219 -1.219 1.960) 2.610 2.476 ( 3.941 -3.941 0.040) 5.574 2.710 ( -1.839 1.839 -0.591) 2.667 2.738 ( 4.165 -4.165 2.191) 6.285 2.759 ( 3.801 -3.801 1.712) 5.641 2.895 ( -1.797 1.797 -0.154) 2.546 2.978 ( -1.319 1.319 -0.076) 1.866 3.036 ( 3.416 -3.416 0.649) 4.874 3.144 ( 6.269 -6.269 -5.424) 10.394 3.261 ( -0.235 0.235 -1.092) 1.142 3.294 ( -0.078 0.078 -1.302) 1.307 3.422 ( -0.101 0.101 0.507) 0.527 3.443 ( 1.830 -1.830 0.086) 2.589 3.505 ( 3.876 -3.876 -2.544) 6.044 3.825 ( -0.705 0.705 -0.556) 1.142 3.863 ( -4.043 4.043 -0.164) 5.720 4.048 ( 3.519 -3.519 0.006) 4.977 4.330 ( -5.462 5.462 0.873) 7.774 4.356 ( -0.662 0.662 1.598) 1.852 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 4.052 0.000 0.000) 4.052 0.711 ( -10.318 -0.000 -0.000) 10.318 0.934 ( -11.540 -0.000 -0.000) 11.540 0.956 ( -0.151 -0.000 -0.000) 0.151 1.019 ( 9.439 0.000 0.000) 9.439 1.024 ( -2.413 -0.000 -0.000) 2.413 1.197 ( 1.196 0.000 0.000) 1.196 1.216 ( -2.746 -0.000 -0.000) 2.746 1.293 ( 11.008 0.000 0.000) 11.008 1.430 ( -16.457 -0.000 -0.000) 16.457 1.504 ( -6.183 -0.000 -0.000) 6.183 1.512 ( 4.154 0.000 0.000) 4.154 1.516 ( -6.130 -0.000 -0.000) 6.130 1.615 ( -5.289 -0.000 -0.000) 5.289 1.646 ( 7.754 0.000 0.000) 7.754 1.648 ( -0.621 -0.000 -0.000) 0.621 1.702 ( -3.107 -0.000 -0.000) 3.107 1.740 ( 8.331 0.000 0.000) 8.331 1.776 ( 2.597 0.000 0.000) 2.597 1.840 ( 0.177 0.000 0.000) 0.177 2.009 ( -1.724 -0.000 -0.000) 1.724 2.014 ( 3.252 0.000 0.000) 3.252 2.030 ( 3.374 0.000 0.000) 3.374 2.031 ( 0.912 0.000 0.000) 0.912 2.185 ( 2.000 0.000 0.000) 2.000 2.209 ( -2.639 -0.000 -0.000) 2.639 2.257 ( -2.328 -0.000 -0.000) 2.328 2.312 ( -0.795 -0.000 -0.000) 0.795 2.447 ( 7.232 0.000 0.000) 7.232 2.483 ( 8.591 0.000 0.000) 8.591 2.612 ( -1.862 -0.000 -0.000) 1.862 2.635 ( -3.812 -0.000 -0.000) 3.812 2.727 ( -6.735 -0.000 -0.000) 6.735 2.796 ( -0.774 -0.000 -0.000) 0.774 2.830 ( -2.596 -0.000 -0.000) 2.596 2.925 ( 2.643 0.000 0.000) 2.643 3.239 ( 4.948 0.000 0.000) 4.948 3.263 ( 0.171 0.000 0.000) 0.171 3.268 ( -2.984 -0.000 -0.000) 2.984 3.280 ( 1.736 0.000 0.000) 1.736 3.405 ( 2.493 0.000 0.000) 2.493 3.603 ( 3.011 0.000 0.000) 3.011 3.712 ( 8.552 0.000 0.000) 8.552 3.872 ( 2.356 0.000 0.000) 2.356 3.887 ( -1.149 -0.000 -0.000) 1.149 3.990 ( -12.346 -0.000 -0.000) 12.346 4.146 ( 5.495 0.000 0.000) 5.495 4.324 ( -0.772 -0.000 -0.000) 0.772 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 2.588 0.000 9.298) 9.652 0.567 ( 8.994 0.000 4.668) 10.133 0.756 ( 9.624 0.000 2.361) 9.910 0.946 ( -3.801 -0.000 2.194) 4.389 1.026 ( 0.588 0.000 2.684) 2.748 1.042 ( -3.234 -0.000 -0.165) 3.238 1.244 ( 5.832 0.000 -0.510) 5.854 1.250 ( -2.348 -0.000 0.038) 2.348 1.299 ( 2.806 0.000 5.785) 6.430 1.326 ( -3.021 -0.000 -1.529) 3.386 1.360 ( 1.774 0.000 -3.486) 3.912 1.444 ( 6.517 0.000 2.821) 7.101 1.632 ( -0.784 0.000 1.991) 2.140 1.638 ( -0.575 -0.000 -1.259) 1.384 1.657 ( -0.543 -0.000 -5.164) 5.193 1.800 ( 6.499 0.000 -5.615) 8.589 1.824 ( -6.234 -0.000 2.735) 6.807 1.863 ( 0.115 0.000 0.009) 0.116 1.889 ( -3.953 -0.000 -0.965) 4.069 1.892 ( -1.255 -0.000 -0.250) 1.280 2.001 ( -5.225 -0.000 -3.355) 6.209 2.035 ( -6.057 -0.000 -0.908) 6.125 2.067 ( 0.647 -0.000 -2.389) 2.475 2.124 ( 3.869 0.000 -2.544) 4.631 2.147 ( 4.007 0.000 2.728) 4.848 2.153 ( 4.187 0.000 -2.184) 4.723 2.199 ( -4.725 -0.000 -0.116) 4.726 2.292 ( -1.060 -0.000 1.631) 1.945 2.318 ( 0.346 0.000 1.272) 1.319 2.328 ( -0.766 -0.000 0.193) 0.790 2.439 ( 7.252 0.000 0.506) 7.270 2.688 ( 4.523 0.000 1.784) 4.863 2.697 ( 6.705 0.000 1.717) 6.921 2.733 ( -3.205 -0.000 -1.567) 3.568 2.914 ( -2.071 -0.000 -0.103) 2.074 2.977 ( 0.451 0.000 1.877) 1.930 3.010 ( 5.755 0.000 -0.044) 5.755 3.082 ( 4.201 0.000 -4.073) 5.852 3.266 ( -1.232 -0.000 -1.216) 1.730 3.302 ( 0.444 -0.000 -2.099) 2.145 3.407 ( 3.688 0.000 -0.270) 3.698 3.420 ( -0.353 -0.000 0.467) 0.586 3.474 ( 5.427 0.000 -1.345) 5.591 3.832 ( -0.554 -0.000 -0.555) 0.784 3.939 ( -0.851 -0.000 -0.211) 0.877 3.979 ( 2.490 0.000 -0.188) 2.497 4.357 ( -1.243 -0.000 1.691) 2.098 4.395 ( -7.156 -0.000 0.912) 7.213 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.249 0.959 -0.000) 0.991 0.771 ( -1.246 -9.089 0.000) 9.174 0.890 ( 0.045 5.169 -0.000) 5.169 0.968 ( 0.316 0.197 0.000) 0.372 1.058 ( 1.363 1.001 0.000) 1.691 1.116 ( 4.171 3.420 0.000) 5.393 1.130 ( -3.075 -0.173 -0.000) 3.080 1.205 ( 2.748 -2.661 0.000) 3.825 1.266 ( -2.206 2.890 -0.000) 3.636 1.359 ( -4.232 -6.550 0.000) 7.798 1.465 ( -3.155 -2.336 -0.000) 3.925 1.520 ( -2.499 -0.412 -0.000) 2.532 1.605 ( -1.046 0.991 -0.000) 1.441 1.613 ( -1.987 5.794 -0.000) 6.125 1.668 ( 0.719 1.283 -0.000) 1.471 1.728 ( 0.087 -1.229 0.000) 1.232 1.730 ( -1.512 4.736 -0.000) 4.971 1.788 ( 0.059 2.456 -0.000) 2.457 1.814 ( 4.900 8.393 -0.000) 9.718 1.902 ( 2.048 0.803 0.000) 2.199 1.924 ( -0.089 -3.136 0.000) 3.137 1.970 ( 1.431 -3.610 0.000) 3.883 2.036 ( 0.088 0.680 -0.000) 0.685 2.067 ( -2.045 3.928 -0.000) 4.428 2.154 ( 1.027 -2.037 0.000) 2.281 2.238 ( -1.353 1.860 -0.000) 2.300 2.295 ( -2.144 0.031 -0.000) 2.145 2.298 ( 1.126 -4.896 0.000) 5.024 2.327 ( 4.173 -9.334 0.000) 10.224 2.373 ( 4.084 1.210 0.000) 4.259 2.582 ( -0.377 -5.020 0.000) 5.034 2.662 ( 0.654 1.424 -0.000) 1.567 2.825 ( -1.738 4.332 -0.000) 4.668 2.860 ( -4.059 6.792 -0.000) 7.913 2.864 ( 3.560 -2.658 0.000) 4.443 2.888 ( 3.816 -4.677 0.000) 6.037 3.133 ( 0.128 -5.234 0.000) 5.236 3.233 ( 4.020 -7.611 0.000) 8.607 3.268 ( 1.459 -1.214 0.000) 1.898 3.273 ( 0.469 0.087 0.000) 0.477 3.402 ( -0.025 2.373 -0.000) 2.373 3.517 ( -1.361 -3.032 0.000) 3.324 3.557 ( 1.379 -6.661 0.000) 6.803 3.795 ( -5.212 1.363 -0.000) 5.387 3.810 ( -5.027 0.831 -0.000) 5.096 4.122 ( 4.833 -3.878 0.000) 6.197 4.178 ( -4.544 9.876 -0.000) 10.871 4.370 ( 1.732 0.398 0.000) 1.777 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -3.281 -0.000 -0.000) 3.281 0.812 ( 10.478 0.000 0.000) 10.478 0.888 ( -6.746 -0.000 -0.000) 6.746 0.970 ( -1.893 -0.000 -0.000) 1.893 0.978 ( 12.150 0.000 0.000) 12.150 1.062 ( -1.050 -0.000 -0.000) 1.050 1.178 ( -4.910 -0.000 -0.000) 4.910 1.216 ( -2.849 -0.000 -0.000) 2.849 1.283 ( -3.068 -0.000 -0.000) 3.068 1.406 ( 7.038 0.000 0.000) 7.038 1.524 ( 3.700 0.000 0.000) 3.700 1.531 ( 6.103 0.000 0.000) 6.103 1.594 ( -1.814 -0.000 -0.000) 1.814 1.617 ( 3.853 0.000 0.000) 3.853 1.668 ( -9.123 -0.000 -0.000) 9.123 1.733 ( 1.714 0.000 0.000) 1.714 1.738 ( -7.254 -0.000 -0.000) 7.254 1.763 ( -11.083 -0.000 -0.000) 11.083 1.781 ( -4.068 -0.000 -0.000) 4.068 1.900 ( -5.514 -0.000 -0.000) 5.514 1.927 ( 5.318 0.000 0.000) 5.318 1.955 ( 3.798 0.000 0.000) 3.798 2.027 ( -0.481 -0.000 -0.000) 0.481 2.090 ( -5.360 -0.000 -0.000) 5.360 2.151 ( 1.240 0.000 0.000) 1.240 2.265 ( -2.960 -0.000 -0.000) 2.960 2.274 ( 11.281 0.000 0.000) 11.281 2.277 ( 2.756 0.000 0.000) 2.756 2.316 ( 1.017 0.000 0.000) 1.017 2.329 ( 1.868 0.000 0.000) 1.868 2.587 ( 5.948 0.000 0.000) 5.948 2.654 ( -2.350 -0.000 -0.000) 2.350 2.836 ( 5.721 0.000 0.000) 5.721 2.839 ( 2.349 0.000 0.000) 2.349 2.842 ( -4.639 -0.000 -0.000) 4.639 2.902 ( -6.975 -0.000 -0.000) 6.975 3.128 ( 5.978 0.000 0.000) 5.978 3.191 ( 9.510 0.000 0.000) 9.510 3.252 ( 0.904 0.000 0.000) 0.904 3.269 ( -0.551 -0.000 -0.000) 0.551 3.402 ( -1.781 -0.000 -0.000) 1.781 3.533 ( 3.841 0.000 0.000) 3.841 3.543 ( 8.037 0.000 0.000) 8.037 3.833 ( 1.358 0.000 0.000) 1.358 3.913 ( -1.310 -0.000 -0.000) 1.310 4.042 ( 4.335 0.000 0.000) 4.335 4.225 ( -10.810 -0.000 -0.000) 10.810 4.349 ( -1.557 -0.000 -0.000) 1.557 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 0.000 6.131) 6.131 0.465 ( 0.000 0.000 6.131) 6.131 0.692 ( 0.000 0.000 10.014) 10.014 1.016 ( 0.000 0.000 2.690) 2.690 1.016 ( 0.000 0.000 2.690) 2.690 1.053 ( -0.000 -0.000 -0.298) 0.298 1.171 ( -0.000 -0.000 -1.688) 1.688 1.265 ( 0.000 0.000 5.201) 5.201 1.265 ( 0.000 0.000 5.201) 5.201 1.277 ( -0.000 -0.000 -0.039) 0.039 1.350 ( -0.000 -0.000 -3.040) 3.040 1.350 ( -0.000 -0.000 -3.040) 3.040 1.640 ( 0.000 0.000 4.018) 4.018 1.664 ( -0.000 -0.000 -8.700) 8.700 1.664 ( -0.000 -0.000 -8.700) 8.700 1.689 ( -0.000 -0.000 -0.347) 0.347 1.878 ( 0.000 0.000 1.294) 1.294 1.878 ( 0.000 0.000 1.294) 1.294 1.934 ( -0.000 -0.000 -0.900) 0.900 1.934 ( -0.000 -0.000 -0.900) 0.900 2.050 ( -0.000 -0.000 -5.073) 5.073 2.053 ( 0.000 0.000 0.359) 0.359 2.053 ( 0.000 0.000 0.939) 0.939 2.102 ( 0.000 0.000 4.072) 4.072 2.128 ( 0.000 0.000 0.141) 0.141 2.145 ( -0.000 -0.000 -2.777) 2.777 2.257 ( -0.000 -0.000 -0.119) 0.119 2.310 ( 0.000 0.000 2.070) 2.070 2.310 ( 0.000 0.000 2.070) 2.070 2.344 ( 0.000 0.000 1.045) 1.045 2.344 ( 0.000 0.000 1.045) 1.045 2.598 ( 0.000 0.000 0.443) 0.443 2.634 ( 0.000 0.000 1.826) 1.826 2.778 ( -0.000 -0.000 -3.023) 3.023 2.938 ( -0.000 -0.000 -0.123) 0.123 2.938 ( 0.000 0.000 0.894) 0.894 2.938 ( 0.000 0.000 0.894) 0.894 3.074 ( -0.000 -0.000 -0.479) 0.479 3.295 ( -0.000 -0.000 -1.326) 1.326 3.295 ( -0.000 -0.000 -1.326) 1.326 3.349 ( -0.000 -0.000 -2.159) 2.159 3.421 ( 0.000 0.000 0.513) 0.513 3.421 ( 0.000 0.000 0.513) 0.513 3.847 ( -0.000 -0.000 -0.407) 0.407 3.948 ( -0.000 -0.000 -0.116) 0.116 3.948 ( -0.000 -0.000 -0.116) 0.116 4.370 ( 0.000 0.000 1.639) 1.639 4.473 ( 0.000 0.000 0.361) 0.361 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 4.000 -4.000 0.000) 5.656 0.694 ( -3.880 3.880 -0.000) 5.487 0.865 ( 11.905 -11.905 0.000) 16.837 0.961 ( -2.561 2.561 -0.000) 3.622 0.977 ( -0.932 0.932 -0.000) 1.317 1.154 ( 1.880 -1.880 0.000) 2.659 1.205 ( -3.616 3.616 -0.000) 5.114 1.250 ( 2.305 -2.305 0.000) 3.259 1.255 ( -3.736 3.736 -0.000) 5.284 1.297 ( -0.286 0.286 -0.000) 0.404 1.449 ( -0.726 0.726 -0.000) 1.026 1.484 ( 1.597 -1.597 0.000) 2.259 1.604 ( 5.094 -5.094 0.000) 7.204 1.623 ( -0.823 0.823 -0.000) 1.164 1.711 ( 0.441 -0.441 0.000) 0.624 1.779 ( -7.252 7.252 -0.000) 10.256 1.793 ( 8.185 -8.185 0.000) 11.575 1.835 ( -4.723 4.723 -0.000) 6.679 1.856 ( -1.226 1.226 -0.000) 1.734 1.890 ( 1.197 -1.197 0.000) 1.693 1.924 ( -1.701 1.701 -0.000) 2.406 1.972 ( -3.841 3.841 -0.000) 5.431 2.052 ( -0.358 0.358 -0.000) 0.506 2.129 ( 0.372 -0.372 0.000) 0.527 2.143 ( 6.680 -6.680 0.000) 9.446 2.158 ( -4.082 4.082 -0.000) 5.774 2.220 ( 2.602 -2.602 0.000) 3.679 2.274 ( -1.904 1.904 -0.000) 2.693 2.315 ( -1.526 1.526 -0.000) 2.158 2.376 ( 1.625 -1.625 0.000) 2.299 2.480 ( 4.033 -4.033 0.000) 5.704 2.689 ( -1.066 1.066 -0.000) 1.507 2.769 ( 4.682 -4.682 0.000) 6.622 2.792 ( 5.275 -5.275 0.000) 7.460 2.890 ( -2.151 2.151 -0.000) 3.042 2.977 ( -4.321 4.321 -0.000) 6.111 3.045 ( 3.343 -3.343 0.000) 4.728 3.081 ( 6.186 -6.186 0.000) 8.748 3.249 ( 0.244 -0.244 0.000) 0.345 3.278 ( -0.025 0.025 -0.000) 0.035 3.427 ( -0.150 0.150 -0.000) 0.213 3.446 ( 4.154 -4.154 0.000) 5.874 3.472 ( 1.267 -1.267 0.000) 1.792 3.817 ( -0.705 0.705 -0.000) 0.997 3.861 ( -4.029 4.029 -0.000) 5.698 4.046 ( 3.852 -3.852 0.000) 5.448 4.343 ( -6.104 6.104 -0.000) 8.633 4.376 ( -0.214 0.214 -0.000) 0.303 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 7.794 0.000 0.000) 7.794 0.698 ( 13.321 0.000 0.000) 13.321 0.742 ( -5.887 -0.000 -0.000) 5.887 0.974 ( -3.408 -0.000 -0.000) 3.408 1.041 ( -3.596 -0.000 -0.000) 3.596 1.065 ( 0.500 0.000 0.000) 0.500 1.249 ( -2.458 -0.000 -0.000) 2.458 1.250 ( 7.730 0.000 0.000) 7.730 1.297 ( -2.494 -0.000 -0.000) 2.494 1.302 ( 1.477 0.000 0.000) 1.477 1.448 ( 1.138 0.000 0.000) 1.138 1.482 ( 1.135 0.000 0.000) 1.135 1.523 ( 4.531 0.000 0.000) 4.531 1.616 ( 4.146 0.000 0.000) 4.146 1.694 ( 10.468 0.000 0.000) 10.468 1.708 ( 0.772 0.000 0.000) 0.772 1.846 ( -2.197 -0.000 -0.000) 2.197 1.854 ( -8.264 -0.000 -0.000) 8.264 1.891 ( 2.318 0.000 0.000) 2.318 1.903 ( -4.823 -0.000 -0.000) 4.823 1.931 ( -5.100 -0.000 -0.000) 5.100 2.027 ( -6.807 -0.000 -0.000) 6.807 2.047 ( -1.264 -0.000 -0.000) 1.264 2.083 ( 5.123 0.000 0.000) 5.123 2.135 ( 0.486 0.000 0.000) 0.486 2.194 ( 3.276 0.000 0.000) 3.276 2.202 ( -4.978 -0.000 -0.000) 4.978 2.314 ( -1.201 -0.000 -0.000) 1.201 2.323 ( -2.576 -0.000 -0.000) 2.576 2.334 ( -0.395 -0.000 -0.000) 0.395 2.445 ( 7.619 0.000 0.000) 7.619 2.698 ( -0.566 -0.000 -0.000) 0.566 2.721 ( 8.502 0.000 0.000) 8.502 2.726 ( 3.271 0.000 0.000) 3.271 2.911 ( -2.283 -0.000 -0.000) 2.283 3.010 ( 5.220 0.000 0.000) 5.220 3.014 ( 6.341 0.000 0.000) 6.341 3.021 ( -4.438 -0.000 -0.000) 4.438 3.250 ( -0.897 -0.000 -0.000) 0.897 3.278 ( -0.192 -0.000 -0.000) 0.192 3.401 ( 5.964 0.000 0.000) 5.964 3.426 ( -0.413 -0.000 -0.000) 0.413 3.460 ( 3.030 0.000 0.000) 3.030 3.825 ( -0.650 -0.000 -0.000) 0.650 3.936 ( -0.943 -0.000 -0.000) 0.943 3.977 ( 2.443 0.000 0.000) 2.443 4.378 ( -1.133 -0.000 -0.000) 1.133 4.406 ( -6.775 -0.000 -0.000) 6.775 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 0.000 0.000) 0.000 0.536 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.470 ( -0.000 -0.000 -0.000) 0.000 1.470 ( -0.000 -0.000 -0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.975 ( -0.000 -0.000 -0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 =================== 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 3/10368 10.0 47.846 47.846 17.818 -0.000 0.000 0.000 3/10368 20.0 8.239 8.239 2.521 -0.000 0.000 0.000 3/10368 30.0 3.922 3.922 1.154 -0.000 0.000 0.000 3/10368 40.0 2.565 2.565 0.756 -0.000 0.000 0.000 3/10368 50.0 1.924 1.924 0.572 -0.000 0.000 0.000 3/10368 60.0 1.550 1.550 0.464 -0.000 0.000 0.000 3/10368 70.0 1.303 1.303 0.393 -0.000 0.000 0.000 3/10368 80.0 1.127 1.127 0.341 -0.000 0.000 0.000 3/10368 90.0 0.994 0.994 0.302 -0.000 0.000 0.000 3/10368 100.0 0.890 0.890 0.271 -0.000 0.000 0.000 3/10368 110.0 0.807 0.807 0.246 -0.000 0.000 0.000 3/10368 120.0 0.738 0.738 0.225 -0.000 0.000 0.000 3/10368 130.0 0.680 0.680 0.208 -0.000 0.000 0.000 3/10368 140.0 0.630 0.630 0.193 -0.000 0.000 0.000 3/10368 150.0 0.588 0.588 0.180 -0.000 0.000 0.000 3/10368 160.0 0.550 0.550 0.169 -0.000 0.000 0.000 3/10368 170.0 0.518 0.518 0.159 -0.000 0.000 0.000 3/10368 180.0 0.489 0.489 0.150 -0.000 0.000 0.000 3/10368 190.0 0.463 0.463 0.142 -0.000 0.000 0.000 3/10368 200.0 0.439 0.439 0.135 -0.000 0.000 0.000 3/10368 210.0 0.418 0.418 0.129 -0.000 0.000 0.000 3/10368 220.0 0.399 0.399 0.123 -0.000 0.000 0.000 3/10368 230.0 0.382 0.382 0.117 -0.000 0.000 0.000 3/10368 240.0 0.366 0.366 0.113 -0.000 0.000 0.000 3/10368 250.0 0.351 0.351 0.108 -0.000 0.000 0.000 3/10368 260.0 0.338 0.338 0.104 -0.000 0.000 0.000 3/10368 270.0 0.325 0.325 0.100 -0.000 0.000 0.000 3/10368 280.0 0.313 0.313 0.097 -0.000 0.000 0.000 3/10368 290.0 0.303 0.303 0.093 -0.000 0.000 0.000 3/10368 300.0 0.292 0.292 0.090 -0.000 0.000 0.000 3/10368 310.0 0.283 0.283 0.087 -0.000 0.000 0.000 3/10368 320.0 0.274 0.274 0.084 -0.000 0.000 0.000 3/10368 330.0 0.266 0.266 0.082 -0.000 0.000 0.000 3/10368 340.0 0.258 0.258 0.079 -0.000 0.000 0.000 3/10368 350.0 0.251 0.251 0.077 -0.000 0.000 0.000 3/10368 360.0 0.244 0.244 0.075 -0.000 0.000 0.000 3/10368 370.0 0.237 0.237 0.073 -0.000 0.000 0.000 3/10368 380.0 0.231 0.231 0.071 -0.000 0.000 0.000 3/10368 390.0 0.225 0.225 0.069 -0.000 0.000 0.000 3/10368 400.0 0.219 0.219 0.068 -0.000 0.000 0.000 3/10368 410.0 0.214 0.214 0.066 -0.000 0.000 0.000 3/10368 420.0 0.209 0.209 0.064 -0.000 0.000 0.000 3/10368 430.0 0.204 0.204 0.063 -0.000 0.000 0.000 3/10368 440.0 0.199 0.199 0.061 -0.000 0.000 0.000 3/10368 450.0 0.195 0.195 0.060 -0.000 0.000 0.000 3/10368 460.0 0.191 0.191 0.059 -0.000 0.000 0.000 3/10368 470.0 0.187 0.187 0.058 -0.000 0.000 0.000 3/10368 480.0 0.183 0.183 0.056 -0.000 0.000 0.000 3/10368 490.0 0.179 0.179 0.055 -0.000 0.000 0.000 3/10368 500.0 0.175 0.175 0.054 -0.000 0.000 0.000 3/10368 510.0 0.172 0.172 0.053 -0.000 0.000 0.000 3/10368 520.0 0.169 0.169 0.052 -0.000 0.000 0.000 3/10368 530.0 0.165 0.165 0.051 -0.000 0.000 0.000 3/10368 540.0 0.162 0.162 0.050 -0.000 0.000 0.000 3/10368 550.0 0.159 0.159 0.049 -0.000 0.000 0.000 3/10368 560.0 0.157 0.157 0.048 -0.000 0.000 0.000 3/10368 570.0 0.154 0.154 0.047 -0.000 0.000 0.000 3/10368 580.0 0.151 0.151 0.047 -0.000 0.000 0.000 3/10368 590.0 0.149 0.149 0.046 -0.000 0.000 0.000 3/10368 600.0 0.146 0.146 0.045 -0.000 0.000 0.000 3/10368 610.0 0.144 0.144 0.044 -0.000 0.000 0.000 3/10368 620.0 0.141 0.141 0.044 -0.000 0.000 0.000 3/10368 630.0 0.139 0.139 0.043 -0.000 0.000 0.000 3/10368 640.0 0.137 0.137 0.042 -0.000 0.000 0.000 3/10368 650.0 0.135 0.135 0.042 -0.000 0.000 0.000 3/10368 660.0 0.133 0.133 0.041 -0.000 0.000 0.000 3/10368 670.0 0.131 0.131 0.040 -0.000 0.000 0.000 3/10368 680.0 0.129 0.129 0.040 -0.000 0.000 0.000 3/10368 690.0 0.127 0.127 0.039 -0.000 0.000 0.000 3/10368 700.0 0.125 0.125 0.039 -0.000 0.000 0.000 3/10368 710.0 0.123 0.123 0.038 -0.000 0.000 0.000 3/10368 720.0 0.122 0.122 0.038 -0.000 0.000 0.000 3/10368 730.0 0.120 0.120 0.037 -0.000 0.000 0.000 3/10368 740.0 0.118 0.118 0.037 -0.000 0.000 0.000 3/10368 750.0 0.117 0.117 0.036 -0.000 0.000 0.000 3/10368 760.0 0.115 0.115 0.036 -0.000 0.000 0.000 3/10368 770.0 0.114 0.114 0.035 -0.000 0.000 0.000 3/10368 780.0 0.112 0.112 0.035 -0.000 0.000 0.000 3/10368 790.0 0.111 0.111 0.034 -0.000 0.000 0.000 3/10368 800.0 0.110 0.110 0.034 -0.000 0.000 0.000 3/10368 810.0 0.108 0.108 0.033 -0.000 0.000 0.000 3/10368 820.0 0.107 0.107 0.033 -0.000 0.000 0.000 3/10368 830.0 0.106 0.106 0.033 -0.000 0.000 0.000 3/10368 840.0 0.104 0.104 0.032 -0.000 0.000 0.000 3/10368 850.0 0.103 0.103 0.032 -0.000 0.000 0.000 3/10368 860.0 0.102 0.102 0.031 -0.000 0.000 0.000 3/10368 870.0 0.101 0.101 0.031 -0.000 0.000 0.000 3/10368 880.0 0.100 0.100 0.031 -0.000 0.000 0.000 3/10368 890.0 0.098 0.098 0.030 -0.000 0.000 0.000 3/10368 900.0 0.097 0.097 0.030 -0.000 0.000 0.000 3/10368 910.0 0.096 0.096 0.030 -0.000 0.000 0.000 3/10368 920.0 0.095 0.095 0.029 -0.000 0.000 0.000 3/10368 930.0 0.094 0.094 0.029 -0.000 0.000 0.000 3/10368 940.0 0.093 0.093 0.029 -0.000 0.000 0.000 3/10368 950.0 0.092 0.092 0.028 -0.000 0.000 0.000 3/10368 960.0 0.091 0.091 0.028 -0.000 0.000 0.000 3/10368 970.0 0.090 0.090 0.028 -0.000 0.000 0.000 3/10368 980.0 0.089 0.089 0.028 -0.000 0.000 0.000 3/10368 990.0 0.089 0.089 0.027 -0.000 0.000 0.000 3/10368 1000.0 0.088 0.088 0.027 -0.000 0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:19:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|