----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:41:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.226616141362170 0.000000000000000 0.000000000000000 b -3.113308070681085 5.392407758033876 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): *1 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 *2 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 3 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 4 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 5 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 6 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 *7 In 0.33342859944086 0.00000000000000 0.49571689869048 114.818 8 In 0.66657140055914 0.00000000000000 0.99571689869047 114.818 9 In 0.00000000000000 0.33342859944086 0.49571689869048 114.818 10 In 0.00000000000000 0.66657140055914 0.99571689869047 114.818 11 In 0.33342859944086 0.33342859944086 0.99571689869047 114.818 12 In 0.66657140055914 0.66657140055914 0.49571689869048 114.818 *13 O 0.30385339050360 0.00000000000000 0.66877500668254 15.999 *14 O 0.36514268549327 0.00000000000000 0.32499110482175 15.999 15 O 0.63485731450673 0.00000000000000 0.82499110482175 15.999 16 O 0.69614660949640 0.00000000000000 0.16877500668254 15.999 *17 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 *18 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 19 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 20 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 21 O 0.00000000000000 0.30385339050360 0.66877500668254 15.999 22 O 0.00000000000000 0.36514268549327 0.32499110482175 15.999 23 O 0.30385339050360 0.30385339050360 0.16877500668254 15.999 24 O 0.00000000000000 0.63485731450673 0.82499110482175 15.999 25 O 0.00000000000000 0.69614660949640 0.16877500668254 15.999 26 O 0.36514268549327 0.36514268549327 0.82499110482175 15.999 27 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 28 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 29 O 0.63485731450673 0.63485731450673 0.32499110482175 15.999 30 O 0.69614660949640 0.69614660949640 0.66877500668254 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.226616141362170 0.000000000000000 0.000000000000000 b -3.113308070681085 5.392407758033876 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): *1 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 > 1 *2 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 > 2 3 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 > 3 4 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 > 4 5 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 > 5 6 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 > 6 *7 In 0.33342859944086 0.00000000000000 0.49571689869048 114.818 > 7 8 In 0.66657140055914 0.00000000000000 0.99571689869047 114.818 > 8 9 In 0.00000000000000 0.33342859944086 0.49571689869048 114.818 > 9 10 In 0.00000000000000 0.66657140055914 0.99571689869047 114.818 > 10 11 In 0.33342859944086 0.33342859944086 0.99571689869047 114.818 > 11 12 In 0.66657140055914 0.66657140055914 0.49571689869048 114.818 > 12 *13 O 0.30385339050360 0.00000000000000 0.66877500668254 15.999 > 13 *14 O 0.36514268549327 0.00000000000000 0.32499110482175 15.999 > 14 15 O 0.63485731450673 0.00000000000000 0.82499110482175 15.999 > 15 16 O 0.69614660949640 0.00000000000000 0.16877500668254 15.999 > 16 *17 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 > 17 *18 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 > 19 20 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 > 20 21 O 0.00000000000000 0.30385339050360 0.66877500668254 15.999 > 21 22 O 0.00000000000000 0.36514268549327 0.32499110482175 15.999 > 22 23 O 0.30385339050360 0.30385339050360 0.16877500668254 15.999 > 23 24 O 0.00000000000000 0.63485731450673 0.82499110482175 15.999 > 24 25 O 0.00000000000000 0.69614660949640 0.16877500668254 15.999 > 25 26 O 0.36514268549327 0.36514268549327 0.82499110482175 15.999 > 26 27 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 > 28 29 O 0.63485731450673 0.63485731450673 0.32499110482175 15.999 > 29 30 O 0.69614660949640 0.69614660949640 0.66877500668254 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.453232282724340 0.000000000000000 0.000000000000000 b -6.226616141362170 10.784815516067752 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): *1 Er 0.33333333333333 0.16666666666667 0.22960953921265 167.259 > 1 2 Er 0.83333333333333 0.16666666666667 0.22960953921265 167.259 > 1 3 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 > 1 4 Er 0.83333333333333 0.66666666666667 0.22960953921265 167.259 > 1 *5 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 > 2 6 Er 0.50000000000000 0.00000000000000 0.26598888293817 167.259 > 2 7 Er 0.00000000000000 0.50000000000000 0.26598888293817 167.259 > 2 8 Er 0.50000000000000 0.50000000000000 0.26598888293817 167.259 > 2 9 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 > 3 10 Er 0.50000000000000 0.00000000000000 0.76598888293817 167.259 > 3 11 Er 0.00000000000000 0.50000000000000 0.76598888293817 167.259 > 3 12 Er 0.50000000000000 0.50000000000000 0.76598888293817 167.259 > 3 13 Er 0.33333333333333 0.16666666666667 0.72960953921265 167.259 > 4 14 Er 0.83333333333333 0.16666666666667 0.72960953921265 167.259 > 4 15 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 > 4 16 Er 0.83333333333333 0.66666666666667 0.72960953921265 167.259 > 4 17 Er 0.16666666666667 0.33333333333333 0.72960953921265 167.259 > 5 18 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 > 5 19 Er 0.16666666666667 0.83333333333333 0.72960953921265 167.259 > 5 20 Er 0.66666666666667 0.83333333333333 0.72960953921265 167.259 > 5 21 Er 0.16666666666667 0.33333333333333 0.22960953921265 167.259 > 6 22 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 > 6 23 Er 0.16666666666667 0.83333333333333 0.22960953921265 167.259 > 6 24 Er 0.66666666666667 0.83333333333333 0.22960953921265 167.259 > 6 *25 In 0.16671429972043 0.00000000000000 0.49571689869048 114.818 > 7 26 In 0.66671429972043 0.00000000000000 0.49571689869048 114.818 > 7 27 In 0.16671429972043 0.50000000000000 0.49571689869048 114.818 > 7 28 In 0.66671429972043 0.50000000000000 0.49571689869048 114.818 > 7 29 In 0.33328570027957 0.00000000000000 0.99571689869047 114.818 > 8 30 In 0.83328570027957 0.00000000000000 0.99571689869047 114.818 > 8 31 In 0.33328570027957 0.50000000000000 0.99571689869047 114.818 > 8 32 In 0.83328570027957 0.50000000000000 0.99571689869047 114.818 > 8 33 In 0.00000000000000 0.16671429972043 0.49571689869048 114.818 > 9 34 In 0.50000000000000 0.16671429972043 0.49571689869048 114.818 > 9 35 In 0.00000000000000 0.66671429972043 0.49571689869048 114.818 > 9 36 In 0.50000000000000 0.66671429972043 0.49571689869048 114.818 > 9 37 In 0.00000000000000 0.33328570027957 0.99571689869047 114.818 > 10 38 In 0.50000000000000 0.33328570027957 0.99571689869047 114.818 > 10 39 In 0.00000000000000 0.83328570027957 0.99571689869047 114.818 > 10 40 In 0.50000000000000 0.83328570027957 0.99571689869047 114.818 > 10 41 In 0.16671429972043 0.16671429972043 0.99571689869047 114.818 > 11 42 In 0.66671429972043 0.16671429972043 0.99571689869047 114.818 > 11 43 In 0.16671429972043 0.66671429972043 0.99571689869047 114.818 > 11 44 In 0.66671429972043 0.66671429972043 0.99571689869047 114.818 > 11 45 In 0.33328570027957 0.33328570027957 0.49571689869048 114.818 > 12 46 In 0.83328570027957 0.33328570027957 0.49571689869048 114.818 > 12 47 In 0.33328570027957 0.83328570027957 0.49571689869048 114.818 > 12 48 In 0.83328570027957 0.83328570027957 0.49571689869048 114.818 > 12 *49 O 0.15192669525180 0.00000000000000 0.66877500668254 15.999 > 13 50 O 0.65192669525180 0.00000000000000 0.66877500668254 15.999 > 13 51 O 0.15192669525180 0.50000000000000 0.66877500668254 15.999 > 13 52 O 0.65192669525180 0.50000000000000 0.66877500668254 15.999 > 13 *53 O 0.18257134274663 0.00000000000000 0.32499110482175 15.999 > 14 54 O 0.68257134274663 0.00000000000000 0.32499110482175 15.999 > 14 55 O 0.18257134274663 0.50000000000000 0.32499110482175 15.999 > 14 56 O 0.68257134274663 0.50000000000000 0.32499110482175 15.999 > 14 57 O 0.31742865725337 0.00000000000000 0.82499110482175 15.999 > 15 58 O 0.81742865725337 0.00000000000000 0.82499110482175 15.999 > 15 59 O 0.31742865725337 0.50000000000000 0.82499110482175 15.999 > 15 60 O 0.81742865725337 0.50000000000000 0.82499110482175 15.999 > 15 61 O 0.34807330474820 0.00000000000000 0.16877500668254 15.999 > 16 62 O 0.84807330474820 0.00000000000000 0.16877500668254 15.999 > 16 63 O 0.34807330474820 0.50000000000000 0.16877500668254 15.999 > 16 64 O 0.84807330474820 0.50000000000000 0.16877500668254 15.999 > 16 *65 O 0.33333333333333 0.16666666666667 0.02897251161629 15.999 > 17 66 O 0.83333333333333 0.16666666666667 0.02897251161629 15.999 > 17 67 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 > 17 68 O 0.83333333333333 0.66666666666667 0.02897251161629 15.999 > 17 *69 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 > 18 70 O 0.50000000000000 0.00000000000000 0.45965699481964 15.999 > 18 71 O 0.00000000000000 0.50000000000000 0.45965699481964 15.999 > 18 72 O 0.50000000000000 0.50000000000000 0.45965699481964 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.95965699481964 15.999 > 19 75 O 0.00000000000000 0.50000000000000 0.95965699481964 15.999 > 19 76 O 0.50000000000000 0.50000000000000 0.95965699481964 15.999 > 19 77 O 0.33333333333333 0.16666666666667 0.52897251161629 15.999 > 20 78 O 0.83333333333333 0.16666666666667 0.52897251161629 15.999 > 20 79 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 > 20 80 O 0.83333333333333 0.66666666666667 0.52897251161629 15.999 > 20 81 O 0.00000000000000 0.15192669525180 0.66877500668254 15.999 > 21 82 O 0.50000000000000 0.15192669525180 0.66877500668254 15.999 > 21 83 O 0.00000000000000 0.65192669525180 0.66877500668254 15.999 > 21 84 O 0.50000000000000 0.65192669525180 0.66877500668254 15.999 > 21 85 O 0.00000000000000 0.18257134274663 0.32499110482175 15.999 > 22 86 O 0.50000000000000 0.18257134274663 0.32499110482175 15.999 > 22 87 O 0.00000000000000 0.68257134274663 0.32499110482175 15.999 > 22 88 O 0.50000000000000 0.68257134274663 0.32499110482175 15.999 > 22 89 O 0.15192669525180 0.15192669525180 0.16877500668254 15.999 > 23 90 O 0.65192669525180 0.15192669525180 0.16877500668254 15.999 > 23 91 O 0.15192669525180 0.65192669525180 0.16877500668254 15.999 > 23 92 O 0.65192669525180 0.65192669525180 0.16877500668254 15.999 > 23 93 O 0.00000000000000 0.31742865725337 0.82499110482175 15.999 > 24 94 O 0.50000000000000 0.31742865725337 0.82499110482175 15.999 > 24 95 O 0.00000000000000 0.81742865725337 0.82499110482175 15.999 > 24 96 O 0.50000000000000 0.81742865725337 0.82499110482175 15.999 > 24 97 O 0.00000000000000 0.34807330474820 0.16877500668254 15.999 > 25 98 O 0.50000000000000 0.34807330474820 0.16877500668254 15.999 > 25 99 O 0.00000000000000 0.84807330474820 0.16877500668254 15.999 > 25 100 O 0.50000000000000 0.84807330474820 0.16877500668254 15.999 > 25 101 O 0.18257134274663 0.18257134274663 0.82499110482175 15.999 > 26 102 O 0.68257134274663 0.18257134274663 0.82499110482175 15.999 > 26 103 O 0.18257134274663 0.68257134274663 0.82499110482175 15.999 > 26 104 O 0.68257134274663 0.68257134274663 0.82499110482175 15.999 > 26 105 O 0.16666666666667 0.33333333333333 0.52897251161629 15.999 > 27 106 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 > 27 107 O 0.16666666666667 0.83333333333333 0.52897251161629 15.999 > 27 108 O 0.66666666666667 0.83333333333333 0.52897251161629 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.02897251161629 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.02897251161629 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.02897251161629 15.999 > 28 113 O 0.31742865725337 0.31742865725337 0.32499110482175 15.999 > 29 114 O 0.81742865725337 0.31742865725337 0.32499110482175 15.999 > 29 115 O 0.31742865725337 0.81742865725337 0.32499110482175 15.999 > 29 116 O 0.81742865725337 0.81742865725337 0.32499110482175 15.999 > 29 117 O 0.34807330474820 0.34807330474820 0.66877500668254 15.999 > 30 118 O 0.84807330474820 0.34807330474820 0.66877500668254 15.999 > 30 119 O 0.34807330474820 0.84807330474820 0.66877500668254 15.999 > 30 120 O 0.84807330474820 0.84807330474820 0.66877500668254 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4490790 0.0000000 0.0000000 0.0000000 4.4490790 0.0000000 0.0000000 0.0000000 4.5959249 -------------------------- Born effective charges -------------------------- 1 Er 3.9366943 0.0801406 -0.0000000 -0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 2 Er 3.8827364 0.0000000 -0.0000000 -0.0000000 3.8827364 0.0000000 0.0000000 0.0000000 3.4941914 3 Er 3.8827364 0.0000000 -0.0000000 -0.0000000 3.8827364 0.0000000 0.0000000 0.0000000 3.4941914 4 Er 3.9366943 -0.0801406 -0.0000000 0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 5 Er 3.9366943 0.0801406 -0.0000000 -0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 6 Er 3.9366943 -0.0801406 -0.0000000 0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 7 In 2.8608474 0.0000000 0.2022258 -0.0000000 2.8672467 0.0000000 -0.0042501 0.0000000 3.4041243 8 In 2.8608474 0.0000000 -0.2022258 -0.0000000 2.8672467 0.0000000 0.0042501 -0.0000000 3.4041243 9 In 2.8656469 0.0027710 -0.1011129 0.0027710 2.8624473 0.1751327 0.0021250 -0.0036807 3.4041243 10 In 2.8656469 0.0027710 0.1011129 0.0027710 2.8624473 -0.1751327 -0.0021250 0.0036807 3.4041243 11 In 2.8656469 -0.0027710 0.1011129 -0.0027710 2.8624473 0.1751327 -0.0021250 -0.0036807 3.4041243 12 In 2.8656469 -0.0027710 -0.1011129 -0.0027710 2.8624473 -0.1751327 0.0021250 0.0036807 3.4041243 13 O -2.3906019 -0.0000000 0.2611210 -0.0000000 -2.3296629 0.0000000 0.1827939 -0.0000000 -2.3369443 14 O -2.1831773 -0.0000000 0.2199207 -0.0000000 -2.2853783 0.0000000 0.1378607 -0.0000000 -2.4438601 15 O -2.1831773 -0.0000000 -0.2199207 -0.0000000 -2.2853783 0.0000000 -0.1378607 0.0000000 -2.4438601 16 O -2.3906019 -0.0000000 -0.2611210 -0.0000000 -2.3296629 0.0000000 -0.1827939 0.0000000 -2.3369443 17 O -2.1885895 -0.0097889 -0.0000000 0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 18 O -2.1878567 -0.0000000 -0.0000000 -0.0000000 -2.1878567 0.0000000 0.0000000 0.0000000 -2.1143549 19 O -2.1878567 -0.0000000 -0.0000000 -0.0000000 -2.1878567 0.0000000 0.0000000 0.0000000 -2.1143549 20 O -2.1885895 0.0097889 -0.0000000 -0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 21 O -2.3448977 0.0263874 -0.1305605 0.0263874 -2.3753672 0.2261374 -0.0913969 0.1583041 -2.3369443 22 O -2.2598280 -0.0442543 -0.1099604 -0.0442543 -2.2087276 0.1904569 -0.0689303 0.1193908 -2.4438601 23 O -2.3448977 -0.0263874 0.1305605 -0.0263874 -2.3753672 0.2261374 0.0913969 0.1583041 -2.3369443 24 O -2.2598280 -0.0442543 0.1099604 -0.0442543 -2.2087276 -0.1904569 0.0689303 -0.1193908 -2.4438601 25 O -2.3448977 0.0263874 0.1305605 0.0263874 -2.3753672 -0.2261374 0.0913969 -0.1583041 -2.3369443 26 O -2.2598280 0.0442543 0.1099604 0.0442543 -2.2087276 0.1904569 0.0689303 0.1193908 -2.4438601 27 O -2.1885895 -0.0097889 -0.0000000 0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 28 O -2.1885895 0.0097889 -0.0000000 -0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 29 O -2.2598280 0.0442543 -0.1099604 0.0442543 -2.2087276 -0.1904569 -0.0689303 -0.1193908 -2.4438601 30 O -2.3448977 -0.0263874 -0.1305605 -0.0263874 -2.3753672 -0.2261374 -0.0913969 -0.1583041 -2.3369443 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 780 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 1.986 Solver_block: 200 / 320 - Time: 2.004 Solver_block: 300 / 320 - Time: 2.005 Solver_block: 320 / 320 - Time: 0.477 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.510 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 780 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 02:42:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:42:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.226616141362170 0.000000000000000 0.000000000000000 b -3.113308070681085 5.392407758033876 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): 1 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 2 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 3 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 4 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 5 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 6 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 7 In 0.33342859944086 0.00000000000000 0.49571689869048 114.818 8 In 0.66657140055914 0.00000000000000 0.99571689869047 114.818 9 In 0.00000000000000 0.33342859944086 0.49571689869048 114.818 10 In 0.00000000000000 0.66657140055914 0.99571689869047 114.818 11 In 0.33342859944086 0.33342859944086 0.99571689869047 114.818 12 In 0.66657140055914 0.66657140055914 0.49571689869048 114.818 13 O 0.30385339050360 0.00000000000000 0.66877500668254 15.999 14 O 0.36514268549327 0.00000000000000 0.32499110482175 15.999 15 O 0.63485731450673 0.00000000000000 0.82499110482175 15.999 16 O 0.69614660949640 0.00000000000000 0.16877500668254 15.999 17 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 18 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 19 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 20 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 21 O 0.00000000000000 0.30385339050360 0.66877500668254 15.999 22 O 0.00000000000000 0.36514268549327 0.32499110482175 15.999 23 O 0.30385339050360 0.30385339050360 0.16877500668254 15.999 24 O 0.00000000000000 0.63485731450673 0.82499110482175 15.999 25 O 0.00000000000000 0.69614660949640 0.16877500668254 15.999 26 O 0.36514268549327 0.36514268549327 0.82499110482175 15.999 27 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 28 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 29 O 0.63485731450673 0.63485731450673 0.32499110482175 15.999 30 O 0.69614660949640 0.69614660949640 0.66877500668254 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.453232282724340 0.000000000000000 0.000000000000000 b -6.226616141362170 10.784815516067752 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): 1 Er 0.33333333333333 0.16666666666667 0.22960953921265 167.259 > 1 2 Er 0.83333333333333 0.16666666666667 0.22960953921265 167.259 > 1 3 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 > 1 4 Er 0.83333333333333 0.66666666666667 0.22960953921265 167.259 > 1 5 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 > 5 6 Er 0.50000000000000 0.00000000000000 0.26598888293817 167.259 > 5 7 Er 0.00000000000000 0.50000000000000 0.26598888293817 167.259 > 5 8 Er 0.50000000000000 0.50000000000000 0.26598888293817 167.259 > 5 9 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 > 9 10 Er 0.50000000000000 0.00000000000000 0.76598888293817 167.259 > 9 11 Er 0.00000000000000 0.50000000000000 0.76598888293817 167.259 > 9 12 Er 0.50000000000000 0.50000000000000 0.76598888293817 167.259 > 9 13 Er 0.33333333333333 0.16666666666667 0.72960953921265 167.259 > 13 14 Er 0.83333333333333 0.16666666666667 0.72960953921265 167.259 > 13 15 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 > 13 16 Er 0.83333333333333 0.66666666666667 0.72960953921265 167.259 > 13 17 Er 0.16666666666667 0.33333333333333 0.72960953921265 167.259 > 17 18 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 > 17 19 Er 0.16666666666667 0.83333333333333 0.72960953921265 167.259 > 17 20 Er 0.66666666666667 0.83333333333333 0.72960953921265 167.259 > 17 21 Er 0.16666666666667 0.33333333333333 0.22960953921265 167.259 > 21 22 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 > 21 23 Er 0.16666666666667 0.83333333333333 0.22960953921265 167.259 > 21 24 Er 0.66666666666667 0.83333333333333 0.22960953921265 167.259 > 21 25 In 0.16671429972043 0.00000000000000 0.49571689869048 114.818 > 25 26 In 0.66671429972043 0.00000000000000 0.49571689869048 114.818 > 25 27 In 0.16671429972043 0.50000000000000 0.49571689869048 114.818 > 25 28 In 0.66671429972043 0.50000000000000 0.49571689869048 114.818 > 25 29 In 0.33328570027957 0.00000000000000 0.99571689869047 114.818 > 29 30 In 0.83328570027957 0.00000000000000 0.99571689869047 114.818 > 29 31 In 0.33328570027957 0.50000000000000 0.99571689869047 114.818 > 29 32 In 0.83328570027957 0.50000000000000 0.99571689869047 114.818 > 29 33 In 0.00000000000000 0.16671429972043 0.49571689869048 114.818 > 33 34 In 0.50000000000000 0.16671429972043 0.49571689869048 114.818 > 33 35 In 0.00000000000000 0.66671429972043 0.49571689869048 114.818 > 33 36 In 0.50000000000000 0.66671429972043 0.49571689869048 114.818 > 33 37 In 0.00000000000000 0.33328570027957 0.99571689869047 114.818 > 37 38 In 0.50000000000000 0.33328570027957 0.99571689869047 114.818 > 37 39 In 0.00000000000000 0.83328570027957 0.99571689869047 114.818 > 37 40 In 0.50000000000000 0.83328570027957 0.99571689869047 114.818 > 37 41 In 0.16671429972043 0.16671429972043 0.99571689869047 114.818 > 41 42 In 0.66671429972043 0.16671429972043 0.99571689869047 114.818 > 41 43 In 0.16671429972043 0.66671429972043 0.99571689869047 114.818 > 41 44 In 0.66671429972043 0.66671429972043 0.99571689869047 114.818 > 41 45 In 0.33328570027957 0.33328570027957 0.49571689869048 114.818 > 45 46 In 0.83328570027957 0.33328570027957 0.49571689869048 114.818 > 45 47 In 0.33328570027957 0.83328570027957 0.49571689869048 114.818 > 45 48 In 0.83328570027957 0.83328570027957 0.49571689869048 114.818 > 45 49 O 0.15192669525180 0.00000000000000 0.66877500668254 15.999 > 49 50 O 0.65192669525180 0.00000000000000 0.66877500668254 15.999 > 49 51 O 0.15192669525180 0.50000000000000 0.66877500668254 15.999 > 49 52 O 0.65192669525180 0.50000000000000 0.66877500668254 15.999 > 49 53 O 0.18257134274663 0.00000000000000 0.32499110482175 15.999 > 53 54 O 0.68257134274663 0.00000000000000 0.32499110482175 15.999 > 53 55 O 0.18257134274663 0.50000000000000 0.32499110482175 15.999 > 53 56 O 0.68257134274663 0.50000000000000 0.32499110482175 15.999 > 53 57 O 0.31742865725337 0.00000000000000 0.82499110482175 15.999 > 57 58 O 0.81742865725337 0.00000000000000 0.82499110482175 15.999 > 57 59 O 0.31742865725337 0.50000000000000 0.82499110482175 15.999 > 57 60 O 0.81742865725337 0.50000000000000 0.82499110482175 15.999 > 57 61 O 0.34807330474820 0.00000000000000 0.16877500668254 15.999 > 61 62 O 0.84807330474820 0.00000000000000 0.16877500668254 15.999 > 61 63 O 0.34807330474820 0.50000000000000 0.16877500668254 15.999 > 61 64 O 0.84807330474820 0.50000000000000 0.16877500668254 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.02897251161629 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.02897251161629 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.02897251161629 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.45965699481964 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.45965699481964 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.45965699481964 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.95965699481964 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.95965699481964 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.95965699481964 15.999 > 73 77 O 0.33333333333333 0.16666666666667 0.52897251161629 15.999 > 77 78 O 0.83333333333333 0.16666666666667 0.52897251161629 15.999 > 77 79 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 > 77 80 O 0.83333333333333 0.66666666666667 0.52897251161629 15.999 > 77 81 O 0.00000000000000 0.15192669525180 0.66877500668254 15.999 > 81 82 O 0.50000000000000 0.15192669525180 0.66877500668254 15.999 > 81 83 O 0.00000000000000 0.65192669525180 0.66877500668254 15.999 > 81 84 O 0.50000000000000 0.65192669525180 0.66877500668254 15.999 > 81 85 O 0.00000000000000 0.18257134274663 0.32499110482175 15.999 > 85 86 O 0.50000000000000 0.18257134274663 0.32499110482175 15.999 > 85 87 O 0.00000000000000 0.68257134274663 0.32499110482175 15.999 > 85 88 O 0.50000000000000 0.68257134274663 0.32499110482175 15.999 > 85 89 O 0.15192669525180 0.15192669525180 0.16877500668254 15.999 > 89 90 O 0.65192669525180 0.15192669525180 0.16877500668254 15.999 > 89 91 O 0.15192669525180 0.65192669525180 0.16877500668254 15.999 > 89 92 O 0.65192669525180 0.65192669525180 0.16877500668254 15.999 > 89 93 O 0.00000000000000 0.31742865725337 0.82499110482175 15.999 > 93 94 O 0.50000000000000 0.31742865725337 0.82499110482175 15.999 > 93 95 O 0.00000000000000 0.81742865725337 0.82499110482175 15.999 > 93 96 O 0.50000000000000 0.81742865725337 0.82499110482175 15.999 > 93 97 O 0.00000000000000 0.34807330474820 0.16877500668254 15.999 > 97 98 O 0.50000000000000 0.34807330474820 0.16877500668254 15.999 > 97 99 O 0.00000000000000 0.84807330474820 0.16877500668254 15.999 > 97 100 O 0.50000000000000 0.84807330474820 0.16877500668254 15.999 > 97 101 O 0.18257134274663 0.18257134274663 0.82499110482175 15.999 > 101 102 O 0.68257134274663 0.18257134274663 0.82499110482175 15.999 > 101 103 O 0.18257134274663 0.68257134274663 0.82499110482175 15.999 > 101 104 O 0.68257134274663 0.68257134274663 0.82499110482175 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.52897251161629 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.52897251161629 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.52897251161629 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.02897251161629 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.02897251161629 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.02897251161629 15.999 > 109 113 O 0.31742865725337 0.31742865725337 0.32499110482175 15.999 > 113 114 O 0.81742865725337 0.31742865725337 0.32499110482175 15.999 > 113 115 O 0.31742865725337 0.81742865725337 0.32499110482175 15.999 > 113 116 O 0.81742865725337 0.81742865725337 0.32499110482175 15.999 > 113 117 O 0.34807330474820 0.34807330474820 0.66877500668254 15.999 > 117 118 O 0.84807330474820 0.34807330474820 0.66877500668254 15.999 > 117 119 O 0.34807330474820 0.84807330474820 0.66877500668254 15.999 > 117 120 O 0.84807330474820 0.84807330474820 0.66877500668254 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4490790 0.0000000 0.0000000 0.0000000 4.4490790 0.0000000 0.0000000 0.0000000 4.5959249 -------------------------- Born effective charges -------------------------- 1 Er 3.9366943 0.0801406 -0.0000000 -0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 2 Er 3.8827364 0.0000000 -0.0000000 -0.0000000 3.8827364 0.0000000 0.0000000 0.0000000 3.4941914 3 Er 3.8827364 0.0000000 -0.0000000 -0.0000000 3.8827364 0.0000000 0.0000000 0.0000000 3.4941914 4 Er 3.9366943 -0.0801406 -0.0000000 0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 5 Er 3.9366943 0.0801406 -0.0000000 -0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 6 Er 3.9366943 -0.0801406 -0.0000000 0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 7 In 2.8608474 0.0000000 0.2022258 -0.0000000 2.8672467 0.0000000 -0.0042501 0.0000000 3.4041243 8 In 2.8608474 0.0000000 -0.2022258 -0.0000000 2.8672467 0.0000000 0.0042501 -0.0000000 3.4041243 9 In 2.8656469 0.0027710 -0.1011129 0.0027710 2.8624473 0.1751327 0.0021250 -0.0036807 3.4041243 10 In 2.8656469 0.0027710 0.1011129 0.0027710 2.8624473 -0.1751327 -0.0021250 0.0036807 3.4041243 11 In 2.8656469 -0.0027710 0.1011129 -0.0027710 2.8624473 0.1751327 -0.0021250 -0.0036807 3.4041243 12 In 2.8656469 -0.0027710 -0.1011129 -0.0027710 2.8624473 -0.1751327 0.0021250 0.0036807 3.4041243 13 O -2.3906019 -0.0000000 0.2611210 -0.0000000 -2.3296629 0.0000000 0.1827939 -0.0000000 -2.3369443 14 O -2.1831773 -0.0000000 0.2199207 -0.0000000 -2.2853783 0.0000000 0.1378607 -0.0000000 -2.4438601 15 O -2.1831773 -0.0000000 -0.2199207 -0.0000000 -2.2853783 0.0000000 -0.1378607 0.0000000 -2.4438601 16 O -2.3906019 -0.0000000 -0.2611210 -0.0000000 -2.3296629 0.0000000 -0.1827939 0.0000000 -2.3369443 17 O -2.1885895 -0.0097889 -0.0000000 0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 18 O -2.1878567 -0.0000000 -0.0000000 -0.0000000 -2.1878567 0.0000000 0.0000000 0.0000000 -2.1143549 19 O -2.1878567 -0.0000000 -0.0000000 -0.0000000 -2.1878567 0.0000000 0.0000000 0.0000000 -2.1143549 20 O -2.1885895 0.0097889 -0.0000000 -0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 21 O -2.3448977 0.0263874 -0.1305605 0.0263874 -2.3753672 0.2261374 -0.0913969 0.1583041 -2.3369443 22 O -2.2598280 -0.0442543 -0.1099604 -0.0442543 -2.2087276 0.1904569 -0.0689303 0.1193908 -2.4438601 23 O -2.3448977 -0.0263874 0.1305605 -0.0263874 -2.3753672 0.2261374 0.0913969 0.1583041 -2.3369443 24 O -2.2598280 -0.0442543 0.1099604 -0.0442543 -2.2087276 -0.1904569 0.0689303 -0.1193908 -2.4438601 25 O -2.3448977 0.0263874 0.1305605 0.0263874 -2.3753672 -0.2261374 0.0913969 -0.1583041 -2.3369443 26 O -2.2598280 0.0442543 0.1099604 0.0442543 -2.2087276 0.1904569 0.0689303 0.1193908 -2.4438601 27 O -2.1885895 -0.0097889 -0.0000000 0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 28 O -2.1885895 0.0097889 -0.0000000 -0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 29 O -2.2598280 0.0442543 -0.1099604 0.0442543 -2.2087276 -0.1904569 -0.0689303 -0.1193908 -2.4438601 30 O -2.3448977 -0.0263874 -0.1305605 -0.0263874 -2.3753672 -0.2261374 -0.0913969 -0.1583041 -2.3369443 ---------------------------------------------------------------------------- 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[ 5, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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: -0.00000009 (xxx) -0.00000009 (xxx) -0.00000009 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000005 (xy) 0.00000005 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:42:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:42:30]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.226616141362170 0.000000000000000 0.000000000000000 b -3.113308070681085 5.392407758033876 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): 1 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 2 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 3 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 4 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 5 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 6 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 7 In 0.33342859944086 0.00000000000000 0.49571689869048 114.818 8 In 0.66657140055914 0.00000000000000 0.99571689869047 114.818 9 In 0.00000000000000 0.33342859944086 0.49571689869048 114.818 10 In 0.00000000000000 0.66657140055914 0.99571689869047 114.818 11 In 0.33342859944086 0.33342859944086 0.99571689869047 114.818 12 In 0.66657140055914 0.66657140055914 0.49571689869048 114.818 13 O 0.30385339050360 0.00000000000000 0.66877500668254 15.999 14 O 0.36514268549327 0.00000000000000 0.32499110482175 15.999 15 O 0.63485731450673 0.00000000000000 0.82499110482175 15.999 16 O 0.69614660949640 0.00000000000000 0.16877500668254 15.999 17 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 18 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 19 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 20 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 21 O 0.00000000000000 0.30385339050360 0.66877500668254 15.999 22 O 0.00000000000000 0.36514268549327 0.32499110482175 15.999 23 O 0.30385339050360 0.30385339050360 0.16877500668254 15.999 24 O 0.00000000000000 0.63485731450673 0.82499110482175 15.999 25 O 0.00000000000000 0.69614660949640 0.16877500668254 15.999 26 O 0.36514268549327 0.36514268549327 0.82499110482175 15.999 27 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 28 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 29 O 0.63485731450673 0.63485731450673 0.32499110482175 15.999 30 O 0.69614660949640 0.69614660949640 0.66877500668254 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.453232282724340 0.000000000000000 0.000000000000000 b -6.226616141362170 10.784815516067752 0.000000000000000 c 0.000000000000000 0.000000000000000 12.171812689999999 Atomic positions (fractional): 1 Er 0.33333333333333 0.16666666666667 0.22960953921265 167.259 > 1 2 Er 0.83333333333333 0.16666666666667 0.22960953921265 167.259 > 1 3 Er 0.33333333333333 0.66666666666667 0.22960953921265 167.259 > 1 4 Er 0.83333333333333 0.66666666666667 0.22960953921265 167.259 > 1 5 Er 0.00000000000000 0.00000000000000 0.26598888293817 167.259 > 5 6 Er 0.50000000000000 0.00000000000000 0.26598888293817 167.259 > 5 7 Er 0.00000000000000 0.50000000000000 0.26598888293817 167.259 > 5 8 Er 0.50000000000000 0.50000000000000 0.26598888293817 167.259 > 5 9 Er 0.00000000000000 0.00000000000000 0.76598888293817 167.259 > 9 10 Er 0.50000000000000 0.00000000000000 0.76598888293817 167.259 > 9 11 Er 0.00000000000000 0.50000000000000 0.76598888293817 167.259 > 9 12 Er 0.50000000000000 0.50000000000000 0.76598888293817 167.259 > 9 13 Er 0.33333333333333 0.16666666666667 0.72960953921265 167.259 > 13 14 Er 0.83333333333333 0.16666666666667 0.72960953921265 167.259 > 13 15 Er 0.33333333333333 0.66666666666667 0.72960953921265 167.259 > 13 16 Er 0.83333333333333 0.66666666666667 0.72960953921265 167.259 > 13 17 Er 0.16666666666667 0.33333333333333 0.72960953921265 167.259 > 17 18 Er 0.66666666666667 0.33333333333333 0.72960953921265 167.259 > 17 19 Er 0.16666666666667 0.83333333333333 0.72960953921265 167.259 > 17 20 Er 0.66666666666667 0.83333333333333 0.72960953921265 167.259 > 17 21 Er 0.16666666666667 0.33333333333333 0.22960953921265 167.259 > 21 22 Er 0.66666666666667 0.33333333333333 0.22960953921265 167.259 > 21 23 Er 0.16666666666667 0.83333333333333 0.22960953921265 167.259 > 21 24 Er 0.66666666666667 0.83333333333333 0.22960953921265 167.259 > 21 25 In 0.16671429972043 0.00000000000000 0.49571689869048 114.818 > 25 26 In 0.66671429972043 0.00000000000000 0.49571689869048 114.818 > 25 27 In 0.16671429972043 0.50000000000000 0.49571689869048 114.818 > 25 28 In 0.66671429972043 0.50000000000000 0.49571689869048 114.818 > 25 29 In 0.33328570027957 0.00000000000000 0.99571689869047 114.818 > 29 30 In 0.83328570027957 0.00000000000000 0.99571689869047 114.818 > 29 31 In 0.33328570027957 0.50000000000000 0.99571689869047 114.818 > 29 32 In 0.83328570027957 0.50000000000000 0.99571689869047 114.818 > 29 33 In 0.00000000000000 0.16671429972043 0.49571689869048 114.818 > 33 34 In 0.50000000000000 0.16671429972043 0.49571689869048 114.818 > 33 35 In 0.00000000000000 0.66671429972043 0.49571689869048 114.818 > 33 36 In 0.50000000000000 0.66671429972043 0.49571689869048 114.818 > 33 37 In 0.00000000000000 0.33328570027957 0.99571689869047 114.818 > 37 38 In 0.50000000000000 0.33328570027957 0.99571689869047 114.818 > 37 39 In 0.00000000000000 0.83328570027957 0.99571689869047 114.818 > 37 40 In 0.50000000000000 0.83328570027957 0.99571689869047 114.818 > 37 41 In 0.16671429972043 0.16671429972043 0.99571689869047 114.818 > 41 42 In 0.66671429972043 0.16671429972043 0.99571689869047 114.818 > 41 43 In 0.16671429972043 0.66671429972043 0.99571689869047 114.818 > 41 44 In 0.66671429972043 0.66671429972043 0.99571689869047 114.818 > 41 45 In 0.33328570027957 0.33328570027957 0.49571689869048 114.818 > 45 46 In 0.83328570027957 0.33328570027957 0.49571689869048 114.818 > 45 47 In 0.33328570027957 0.83328570027957 0.49571689869048 114.818 > 45 48 In 0.83328570027957 0.83328570027957 0.49571689869048 114.818 > 45 49 O 0.15192669525180 0.00000000000000 0.66877500668254 15.999 > 49 50 O 0.65192669525180 0.00000000000000 0.66877500668254 15.999 > 49 51 O 0.15192669525180 0.50000000000000 0.66877500668254 15.999 > 49 52 O 0.65192669525180 0.50000000000000 0.66877500668254 15.999 > 49 53 O 0.18257134274663 0.00000000000000 0.32499110482175 15.999 > 53 54 O 0.68257134274663 0.00000000000000 0.32499110482175 15.999 > 53 55 O 0.18257134274663 0.50000000000000 0.32499110482175 15.999 > 53 56 O 0.68257134274663 0.50000000000000 0.32499110482175 15.999 > 53 57 O 0.31742865725337 0.00000000000000 0.82499110482175 15.999 > 57 58 O 0.81742865725337 0.00000000000000 0.82499110482175 15.999 > 57 59 O 0.31742865725337 0.50000000000000 0.82499110482175 15.999 > 57 60 O 0.81742865725337 0.50000000000000 0.82499110482175 15.999 > 57 61 O 0.34807330474820 0.00000000000000 0.16877500668254 15.999 > 61 62 O 0.84807330474820 0.00000000000000 0.16877500668254 15.999 > 61 63 O 0.34807330474820 0.50000000000000 0.16877500668254 15.999 > 61 64 O 0.84807330474820 0.50000000000000 0.16877500668254 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.02897251161629 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.02897251161629 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.02897251161629 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.02897251161629 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.45965699481964 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.45965699481964 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.45965699481964 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.45965699481964 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.95965699481964 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.95965699481964 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.95965699481964 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.95965699481964 15.999 > 73 77 O 0.33333333333333 0.16666666666667 0.52897251161629 15.999 > 77 78 O 0.83333333333333 0.16666666666667 0.52897251161629 15.999 > 77 79 O 0.33333333333333 0.66666666666667 0.52897251161629 15.999 > 77 80 O 0.83333333333333 0.66666666666667 0.52897251161629 15.999 > 77 81 O 0.00000000000000 0.15192669525180 0.66877500668254 15.999 > 81 82 O 0.50000000000000 0.15192669525180 0.66877500668254 15.999 > 81 83 O 0.00000000000000 0.65192669525180 0.66877500668254 15.999 > 81 84 O 0.50000000000000 0.65192669525180 0.66877500668254 15.999 > 81 85 O 0.00000000000000 0.18257134274663 0.32499110482175 15.999 > 85 86 O 0.50000000000000 0.18257134274663 0.32499110482175 15.999 > 85 87 O 0.00000000000000 0.68257134274663 0.32499110482175 15.999 > 85 88 O 0.50000000000000 0.68257134274663 0.32499110482175 15.999 > 85 89 O 0.15192669525180 0.15192669525180 0.16877500668254 15.999 > 89 90 O 0.65192669525180 0.15192669525180 0.16877500668254 15.999 > 89 91 O 0.15192669525180 0.65192669525180 0.16877500668254 15.999 > 89 92 O 0.65192669525180 0.65192669525180 0.16877500668254 15.999 > 89 93 O 0.00000000000000 0.31742865725337 0.82499110482175 15.999 > 93 94 O 0.50000000000000 0.31742865725337 0.82499110482175 15.999 > 93 95 O 0.00000000000000 0.81742865725337 0.82499110482175 15.999 > 93 96 O 0.50000000000000 0.81742865725337 0.82499110482175 15.999 > 93 97 O 0.00000000000000 0.34807330474820 0.16877500668254 15.999 > 97 98 O 0.50000000000000 0.34807330474820 0.16877500668254 15.999 > 97 99 O 0.00000000000000 0.84807330474820 0.16877500668254 15.999 > 97 100 O 0.50000000000000 0.84807330474820 0.16877500668254 15.999 > 97 101 O 0.18257134274663 0.18257134274663 0.82499110482175 15.999 > 101 102 O 0.68257134274663 0.18257134274663 0.82499110482175 15.999 > 101 103 O 0.18257134274663 0.68257134274663 0.82499110482175 15.999 > 101 104 O 0.68257134274663 0.68257134274663 0.82499110482175 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.52897251161629 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.52897251161629 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.52897251161629 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.52897251161629 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.02897251161629 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.02897251161629 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.02897251161629 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.02897251161629 15.999 > 109 113 O 0.31742865725337 0.31742865725337 0.32499110482175 15.999 > 113 114 O 0.81742865725337 0.31742865725337 0.32499110482175 15.999 > 113 115 O 0.31742865725337 0.81742865725337 0.32499110482175 15.999 > 113 116 O 0.81742865725337 0.81742865725337 0.32499110482175 15.999 > 113 117 O 0.34807330474820 0.34807330474820 0.66877500668254 15.999 > 117 118 O 0.84807330474820 0.34807330474820 0.66877500668254 15.999 > 117 119 O 0.34807330474820 0.84807330474820 0.66877500668254 15.999 > 117 120 O 0.84807330474820 0.84807330474820 0.66877500668254 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4490790 0.0000000 0.0000000 0.0000000 4.4490790 0.0000000 0.0000000 0.0000000 4.5959249 -------------------------- Born effective charges -------------------------- 1 Er 3.9366943 0.0801406 -0.0000000 -0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 2 Er 3.8827364 0.0000000 -0.0000000 -0.0000000 3.8827364 0.0000000 0.0000000 0.0000000 3.4941914 3 Er 3.8827364 0.0000000 -0.0000000 -0.0000000 3.8827364 0.0000000 0.0000000 0.0000000 3.4941914 4 Er 3.9366943 -0.0801406 -0.0000000 0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 5 Er 3.9366943 0.0801406 -0.0000000 -0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 6 Er 3.9366943 -0.0801406 -0.0000000 0.0801406 3.9366943 0.0000000 0.0000000 0.0000000 3.3945281 7 In 2.8608474 0.0000000 0.2022258 -0.0000000 2.8672467 0.0000000 -0.0042501 0.0000000 3.4041243 8 In 2.8608474 0.0000000 -0.2022258 -0.0000000 2.8672467 0.0000000 0.0042501 -0.0000000 3.4041243 9 In 2.8656469 0.0027710 -0.1011129 0.0027710 2.8624473 0.1751327 0.0021250 -0.0036807 3.4041243 10 In 2.8656469 0.0027710 0.1011129 0.0027710 2.8624473 -0.1751327 -0.0021250 0.0036807 3.4041243 11 In 2.8656469 -0.0027710 0.1011129 -0.0027710 2.8624473 0.1751327 -0.0021250 -0.0036807 3.4041243 12 In 2.8656469 -0.0027710 -0.1011129 -0.0027710 2.8624473 -0.1751327 0.0021250 0.0036807 3.4041243 13 O -2.3906019 -0.0000000 0.2611210 -0.0000000 -2.3296629 0.0000000 0.1827939 -0.0000000 -2.3369443 14 O -2.1831773 -0.0000000 0.2199207 -0.0000000 -2.2853783 0.0000000 0.1378607 -0.0000000 -2.4438601 15 O -2.1831773 -0.0000000 -0.2199207 -0.0000000 -2.2853783 0.0000000 -0.1378607 0.0000000 -2.4438601 16 O -2.3906019 -0.0000000 -0.2611210 -0.0000000 -2.3296629 0.0000000 -0.1827939 0.0000000 -2.3369443 17 O -2.1885895 -0.0097889 -0.0000000 0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 18 O -2.1878567 -0.0000000 -0.0000000 -0.0000000 -2.1878567 0.0000000 0.0000000 0.0000000 -2.1143549 19 O -2.1878567 -0.0000000 -0.0000000 -0.0000000 -2.1878567 0.0000000 0.0000000 0.0000000 -2.1143549 20 O -2.1885895 0.0097889 -0.0000000 -0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 21 O -2.3448977 0.0263874 -0.1305605 0.0263874 -2.3753672 0.2261374 -0.0913969 0.1583041 -2.3369443 22 O -2.2598280 -0.0442543 -0.1099604 -0.0442543 -2.2087276 0.1904569 -0.0689303 0.1193908 -2.4438601 23 O -2.3448977 -0.0263874 0.1305605 -0.0263874 -2.3753672 0.2261374 0.0913969 0.1583041 -2.3369443 24 O -2.2598280 -0.0442543 0.1099604 -0.0442543 -2.2087276 -0.1904569 0.0689303 -0.1193908 -2.4438601 25 O -2.3448977 0.0263874 0.1305605 0.0263874 -2.3753672 -0.2261374 0.0913969 -0.1583041 -2.3369443 26 O -2.2598280 0.0442543 0.1099604 0.0442543 -2.2087276 0.1904569 0.0689303 0.1193908 -2.4438601 27 O -2.1885895 -0.0097889 -0.0000000 0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 28 O -2.1885895 0.0097889 -0.0000000 -0.0097889 -2.1885895 0.0000000 0.0000000 0.0000000 -2.0194263 29 O -2.2598280 0.0442543 -0.1099604 0.0442543 -2.2087276 -0.1904569 -0.0689303 -0.1193908 -2.4438601 30 O -2.3448977 -0.0263874 -0.1305605 -0.0263874 -2.3753672 -0.2261374 -0.0913969 -0.1583041 -2.3369443 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (xxx) -0.00000009 (xxx) -0.00000009 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 9 9 4 ] 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: 0.56, Number of G-points: 313, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 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 1.802 ( 0.000 0.000 -0.000) 0.000 1.802 ( 0.000 0.000 -0.000) 0.000 2.376 ( 0.000 -0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.813 ( -0.000 -0.000 -0.000) 0.000 2.813 ( -0.000 0.000 0.000) 0.000 2.934 ( 0.000 -0.000 -0.000) 0.000 3.155 ( 0.000 -0.000 0.000) 0.000 3.267 ( 0.000 -0.000 -0.000) 0.000 3.645 ( -0.000 0.000 0.000) 0.000 3.800 ( 0.000 -0.000 0.000) 0.000 3.800 ( 0.000 -0.000 -0.000) 0.000 3.925 ( 0.000 -0.000 0.000) 0.000 3.925 ( -0.000 -0.000 -0.000) 0.000 4.082 ( -0.000 -0.000 -0.000) 0.000 4.082 ( 0.000 -0.000 -0.000) 0.000 4.123 ( 0.000 -0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.663 ( -0.000 0.000 -0.000) 0.000 4.663 ( 0.000 -0.000 0.000) 0.000 4.748 ( 0.000 -0.000 0.000) 0.000 4.771 ( -0.000 -0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 -0.000 -0.000) 0.000 5.606 ( -0.000 0.000 0.000) 0.000 5.694 ( -0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 -0.000 0.000) 0.000 6.016 ( -0.000 -0.000 -0.000) 0.000 6.183 ( 0.000 -0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 7.195 ( -0.000 0.000 0.000) 0.000 7.254 ( -0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 -0.000) 0.000 7.991 ( 0.000 0.000 -0.000) 0.000 8.048 ( 0.000 0.000 0.000) 0.000 8.048 ( -0.000 0.000 0.000) 0.000 8.345 ( 0.000 0.000 -0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 9.470 ( -0.000 0.000 0.000) 0.000 9.492 ( 0.000 0.000 -0.000) 0.000 9.492 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 -0.000 -0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 -0.000 0.000) 0.000 9.857 ( 0.000 0.000 0.000) 0.000 10.769 ( -0.000 0.000 0.000) 0.000 10.769 ( 0.000 -0.000 0.000) 0.000 10.863 ( 0.000 -0.000 0.000) 0.000 10.863 ( 0.000 -0.000 0.000) 0.000 10.866 ( -0.000 0.000 -0.000) 0.000 11.293 ( 0.000 -0.000 0.000) 0.000 11.293 ( 0.000 0.000 -0.000) 0.000 11.344 ( 0.000 0.000 -0.000) 0.000 11.344 ( -0.000 0.000 -0.000) 0.000 11.357 ( 0.000 0.000 0.000) 0.000 12.436 ( -0.000 -0.000 0.000) 0.000 12.696 ( 0.000 0.000 0.000) 0.000 12.696 ( 0.000 -0.000 0.000) 0.000 12.803 ( 0.000 0.000 0.000) 0.000 12.803 ( 0.000 -0.000 -0.000) 0.000 13.053 ( 0.000 0.000 0.000) 0.000 14.182 ( 0.000 -0.000 0.000) 0.000 14.210 ( 0.000 0.000 0.000) 0.000 14.365 ( 0.000 0.000 -0.000) 0.000 14.563 ( 0.000 -0.000 0.000) 0.000 14.563 ( 0.000 0.000 -0.000) 0.000 14.658 ( 0.000 -0.000 0.000) 0.000 14.658 ( 0.000 0.000 0.000) 0.000 15.646 ( 0.000 -0.000 0.000) 0.000 15.646 ( 0.000 -0.000 -0.000) 0.000 15.696 ( 0.000 0.000 -0.000) 0.000 15.696 ( 0.000 -0.000 -0.000) 0.000 16.435 ( 0.000 0.000 -0.000) 0.000 16.531 ( 0.000 0.000 0.000) 0.000 16.531 ( 0.000 -0.000 0.000) 0.000 16.601 ( 0.000 0.000 0.000) 0.000 16.601 ( 0.000 -0.000 0.000) 0.000 17.676 ( 0.000 -0.000 -0.000) 0.000 17.676 ( -0.000 -0.000 0.000) 0.000 17.717 ( 0.000 0.000 0.000) 0.000 17.717 ( 0.000 0.000 -0.000) 0.000 17.865 ( -0.000 -0.000 -0.000) 0.000 17.994 ( 0.000 0.000 0.000) 0.000 18.840 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 23.289 13.446 0.000) 26.892 0.595 ( 24.826 14.333 0.000) 28.666 1.093 ( 44.993 25.977 0.000) 51.953 1.883 ( 6.548 3.781 0.000) 7.561 1.957 ( 11.869 6.853 0.000) 13.706 2.416 ( 3.376 1.949 0.000) 3.898 2.514 ( 10.586 6.112 0.000) 12.224 2.846 ( 2.685 1.550 0.000) 3.100 2.944 ( 0.808 0.467 0.000) 0.933 2.968 ( 11.928 6.887 0.000) 13.773 3.171 ( 1.462 0.844 0.000) 1.688 3.230 ( -2.968 -1.714 0.000) 3.427 3.565 ( -5.831 -3.366 0.000) 6.733 3.714 ( -6.796 -3.923 0.000) 7.847 3.765 ( -4.230 -2.442 0.000) 4.885 3.846 ( -13.290 -7.673 0.000) 15.345 3.857 ( -11.667 -6.736 0.000) 13.471 3.914 ( -3.151 -1.819 0.000) 3.639 3.995 ( 3.553 2.051 0.000) 4.102 4.069 ( -7.837 -4.525 0.000) 9.049 4.097 ( -5.280 -3.048 0.000) 6.097 4.310 ( 5.954 3.438 0.000) 6.875 4.496 ( -10.986 -6.343 0.000) 12.686 4.531 ( -8.351 -4.821 0.000) 9.643 4.793 ( 3.642 2.103 0.000) 4.205 4.839 ( 2.365 1.366 0.000) 2.731 4.892 ( 6.213 3.587 0.000) 7.174 5.412 ( -8.578 -4.953 0.000) 9.905 5.437 ( -6.211 -3.586 0.000) 7.172 5.773 ( 3.298 1.904 0.000) 3.809 5.841 ( 5.307 3.064 0.000) 6.128 5.936 ( 9.518 5.495 0.000) 10.990 6.025 ( 0.486 0.281 0.000) 0.561 6.193 ( 0.564 0.325 0.000) 0.651 6.287 ( 3.173 1.832 0.000) 3.664 6.391 ( -0.433 -0.250 0.000) 0.499 7.257 ( 5.498 3.174 0.000) 6.348 7.350 ( 8.118 4.687 0.000) 9.374 7.936 ( -4.000 -2.310 0.000) 4.619 8.038 ( 3.918 2.262 0.000) 4.525 8.078 ( 2.290 1.322 0.000) 2.644 8.330 ( -1.145 -0.661 0.000) 1.322 8.453 ( -4.358 -2.516 0.000) 5.032 9.377 ( -6.209 -3.585 0.000) 7.170 9.445 ( -2.881 -1.664 0.000) 3.327 9.466 ( -1.153 -0.666 0.000) 1.332 9.625 ( 1.290 0.745 0.000) 1.489 9.671 ( -3.173 -1.832 0.000) 3.663 9.705 ( -0.846 -0.488 0.000) 0.977 9.845 ( -1.073 -0.619 0.000) 1.238 10.546 ( -5.051 -2.916 0.000) 5.832 10.693 ( -5.594 -3.230 0.000) 6.460 10.719 ( -4.486 -2.590 0.000) 5.179 10.827 ( -3.257 -1.880 0.000) 3.761 10.852 ( -0.715 -0.413 0.000) 0.825 11.022 ( -4.172 -2.409 0.000) 4.818 11.204 ( -6.963 -4.020 0.000) 8.041 11.279 ( -1.420 -0.820 0.000) 1.640 11.336 ( -0.482 -0.278 0.000) 0.557 11.355 ( -0.263 -0.152 0.000) 0.304 12.317 ( -1.409 -0.813 0.000) 1.627 12.410 ( -0.269 -0.155 0.000) 0.311 12.543 ( -9.816 -5.667 0.000) 11.335 12.728 ( -4.379 -2.528 0.000) 5.056 12.772 ( 6.879 3.972 0.000) 7.943 13.028 ( 14.954 8.634 0.000) 17.268 13.411 ( 17.814 10.285 0.000) 20.570 13.899 ( -16.489 -9.520 0.000) 19.040 14.253 ( 3.490 2.015 0.000) 4.030 14.263 ( -6.272 -3.621 0.000) 7.243 14.635 ( 4.140 2.390 0.000) 4.781 14.692 ( 2.693 1.555 0.000) 3.109 14.865 ( 9.954 5.747 0.000) 11.493 15.482 ( -3.673 -2.121 0.000) 4.241 15.531 ( -8.584 -4.956 0.000) 9.912 15.634 ( -1.089 -0.629 0.000) 1.258 15.684 ( -1.435 -0.828 0.000) 1.657 16.418 ( -1.772 -1.023 0.000) 2.046 16.483 ( -1.749 -1.010 0.000) 2.019 16.528 ( -0.900 -0.520 0.000) 1.039 16.618 ( 3.294 1.902 0.000) 3.803 16.630 ( 1.858 1.073 0.000) 2.145 17.286 ( -10.181 -5.878 0.000) 11.756 17.650 ( -1.357 -0.784 0.000) 1.567 17.688 ( 1.039 0.600 0.000) 1.200 17.735 ( 1.307 0.754 0.000) 1.509 17.749 ( 2.432 1.404 0.000) 2.809 17.960 ( 5.699 3.290 0.000) 6.581 18.114 ( 7.795 4.501 0.000) 9.001 18.770 ( -5.617 -3.243 0.000) 6.486 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 22.595 13.045 0.000) 26.090 1.168 ( 23.190 13.389 0.000) 26.777 2.073 ( 18.337 10.587 0.000) 21.174 2.143 ( 33.279 19.213 0.000) 38.427 2.296 ( 15.218 8.786 0.000) 17.572 2.530 ( 5.949 3.435 0.000) 6.870 2.805 ( 12.302 7.102 0.000) 14.205 2.936 ( 4.592 2.651 0.000) 5.303 2.968 ( 1.142 0.659 0.000) 1.318 3.125 ( -5.499 -3.175 0.000) 6.349 3.228 ( 2.814 1.625 0.000) 3.250 3.315 ( 12.316 7.111 0.000) 14.221 3.372 ( -13.924 -8.039 0.000) 16.079 3.460 ( -14.199 -8.198 0.000) 16.396 3.460 ( -8.447 -4.877 0.000) 9.754 3.574 ( -10.533 -6.081 0.000) 12.162 3.679 ( -6.131 -3.540 0.000) 7.079 3.797 ( -11.858 -6.846 0.000) 13.693 3.833 ( -5.480 -3.164 0.000) 6.327 3.920 ( -7.735 -4.466 0.000) 8.931 4.075 ( 0.955 0.552 0.000) 1.103 4.208 ( -9.952 -5.746 0.000) 11.492 4.295 ( -11.217 -6.476 0.000) 12.952 4.511 ( 10.737 6.199 0.000) 12.398 4.849 ( -1.642 -0.948 0.000) 1.896 4.899 ( 3.526 2.036 0.000) 4.071 4.968 ( 1.010 0.583 0.000) 1.166 5.321 ( 1.986 1.147 0.000) 2.294 5.361 ( -0.366 -0.211 0.000) 0.423 5.837 ( 0.399 0.230 0.000) 0.461 5.896 ( -0.828 -0.478 0.000) 0.956 6.022 ( -0.030 -0.017 0.000) 0.035 6.083 ( 1.931 1.115 0.000) 2.229 6.174 ( -3.219 -1.859 0.000) 3.717 6.384 ( 4.662 2.691 0.000) 5.383 6.394 ( 1.420 0.820 0.000) 1.640 7.472 ( 12.617 7.284 0.000) 14.569 7.632 ( 15.011 8.667 0.000) 17.334 7.834 ( -3.947 -2.279 0.000) 4.558 8.139 ( 2.176 1.256 0.000) 2.512 8.174 ( 7.325 4.229 0.000) 8.458 8.277 ( -5.157 -2.977 0.000) 5.955 8.359 ( -0.508 -0.293 0.000) 0.586 9.236 ( -5.758 -3.324 0.000) 6.648 9.325 ( -6.257 -3.613 0.000) 7.225 9.394 ( -5.516 -3.185 0.000) 6.370 9.557 ( -5.614 -3.241 0.000) 6.482 9.622 ( -2.329 -1.345 0.000) 2.689 9.663 ( -3.064 -1.769 0.000) 3.538 9.801 ( -2.729 -1.576 0.000) 3.151 10.386 ( -7.337 -4.236 0.000) 8.472 10.554 ( -5.349 -3.088 0.000) 6.177 10.564 ( -7.656 -4.420 0.000) 8.840 10.718 ( -5.577 -3.220 0.000) 6.440 10.823 ( -2.550 -1.473 0.000) 2.945 10.895 ( -6.125 -3.536 0.000) 7.073 11.010 ( -7.765 -4.483 0.000) 8.966 11.228 ( -2.548 -1.471 0.000) 2.942 11.326 ( -0.359 -0.207 0.000) 0.414 11.332 ( -1.871 -1.080 0.000) 2.160 12.271 ( -1.949 -1.125 0.000) 2.250 12.381 ( -3.659 -2.112 0.000) 4.225 12.455 ( 3.761 2.172 0.000) 4.343 12.652 ( -2.062 -1.190 0.000) 2.381 12.982 ( 9.415 5.436 0.000) 10.872 13.358 ( 5.474 3.161 0.000) 6.321 13.605 ( -0.757 -0.437 0.000) 0.874 13.783 ( 12.430 7.177 0.000) 14.353 14.125 ( -4.627 -2.671 0.000) 5.342 14.371 ( 6.382 3.684 0.000) 7.369 14.721 ( 2.991 1.727 0.000) 3.453 14.770 ( 3.554 2.052 0.000) 4.104 14.957 ( -4.108 -2.372 0.000) 4.743 15.331 ( -5.776 -3.335 0.000) 6.670 15.375 ( -4.886 -2.821 0.000) 5.642 15.598 ( -1.644 -0.949 0.000) 1.899 15.623 ( -3.586 -2.071 0.000) 4.141 16.332 ( -5.752 -3.321 0.000) 6.642 16.443 ( -1.696 -0.979 0.000) 1.959 16.528 ( 1.443 0.833 0.000) 1.666 16.667 ( 0.895 0.517 0.000) 1.033 16.760 ( 8.151 4.706 0.000) 9.412 17.046 ( -8.638 -4.987 0.000) 9.974 17.621 ( -1.273 -0.735 0.000) 1.470 17.725 ( 1.980 1.143 0.000) 2.287 17.774 ( 2.000 1.154 0.000) 2.309 17.824 ( 3.711 2.142 0.000) 4.285 18.074 ( 3.401 1.963 0.000) 3.927 18.278 ( 5.111 2.951 0.000) 5.901 18.591 ( -8.878 -5.126 0.000) 10.252 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 21.497 12.411 0.000) 24.823 1.689 ( 20.397 11.776 0.000) 23.552 2.360 ( 11.709 6.760 0.000) 13.521 2.635 ( 12.753 7.363 0.000) 14.726 2.659 ( 2.740 1.582 0.000) 3.163 2.897 ( -3.421 -1.975 0.000) 3.950 2.949 ( -5.607 -3.237 0.000) 6.474 2.978 ( 1.185 0.684 0.000) 1.369 3.010 ( 1.795 1.037 0.000) 2.073 3.080 ( 10.906 6.297 0.000) 12.593 3.083 ( -9.901 -5.716 0.000) 11.433 3.099 ( 9.128 5.270 0.000) 10.540 3.256 ( -5.886 -3.398 0.000) 6.797 3.325 ( 1.212 0.700 0.000) 1.400 3.381 ( -8.782 -5.070 0.000) 10.141 3.397 ( -1.312 -0.758 0.000) 1.515 3.545 ( -7.834 -4.523 0.000) 9.046 3.571 ( -7.113 -4.106 0.000) 8.213 3.715 ( -4.265 -2.462 0.000) 4.924 3.835 ( -8.125 -4.691 0.000) 9.382 3.915 ( 2.939 1.697 0.000) 3.394 4.008 ( -12.639 -7.297 0.000) 14.594 4.326 ( 15.006 8.664 0.000) 17.328 4.731 ( 2.177 1.257 0.000) 2.514 4.733 ( -8.855 -5.113 0.000) 10.225 4.941 ( 9.163 5.290 0.000) 10.580 5.127 ( 9.827 5.673 0.000) 11.347 5.411 ( 4.259 2.459 0.000) 4.918 5.420 ( 4.453 2.571 0.000) 5.141 5.710 ( -11.145 -6.435 0.000) 12.869 5.803 ( -6.796 -3.924 0.000) 7.847 6.030 ( -2.177 -1.257 0.000) 2.513 6.030 ( -8.447 -4.877 0.000) 9.754 6.077 ( 0.828 0.478 0.000) 0.956 6.454 ( 2.973 1.717 0.000) 3.433 6.487 ( 3.636 2.099 0.000) 4.198 7.771 ( -1.046 -0.604 0.000) 1.208 7.839 ( 17.393 10.042 0.000) 20.083 8.022 ( 16.631 9.602 0.000) 19.204 8.111 ( -7.294 -4.211 0.000) 8.422 8.168 ( 0.285 0.165 0.000) 0.330 8.368 ( 8.367 4.831 0.000) 9.661 8.430 ( 5.010 2.892 0.000) 5.784 9.077 ( -7.296 -4.213 0.000) 8.425 9.191 ( -11.423 -6.595 0.000) 13.190 9.220 ( -2.103 -1.214 0.000) 2.429 9.403 ( -6.851 -3.955 0.000) 7.911 9.534 ( -4.585 -2.647 0.000) 5.294 9.545 ( -6.628 -3.827 0.000) 7.654 9.712 ( -4.657 -2.689 0.000) 5.377 10.258 ( -2.732 -1.577 0.000) 3.154 10.408 ( -4.638 -2.678 0.000) 5.355 10.450 ( -3.252 -1.878 0.000) 3.756 10.582 ( -5.412 -3.124 0.000) 6.249 10.684 ( -8.056 -4.651 0.000) 9.302 10.746 ( -6.099 -3.522 0.000) 7.043 10.907 ( -1.524 -0.880 0.000) 1.760 11.175 ( -1.546 -0.893 0.000) 1.785 11.271 ( -2.994 -1.729 0.000) 3.457 11.319 ( -0.260 -0.150 0.000) 0.300 12.250 ( 0.214 0.124 0.000) 0.247 12.332 ( -1.035 -0.598 0.000) 1.196 12.562 ( 4.632 2.674 0.000) 5.348 12.633 ( 0.354 0.204 0.000) 0.409 13.090 ( -3.077 -1.776 0.000) 3.553 13.332 ( 2.971 1.715 0.000) 3.430 13.865 ( 12.609 7.280 0.000) 14.559 13.983 ( 4.749 2.742 0.000) 5.484 14.076 ( 1.213 0.700 0.000) 1.401 14.534 ( 6.226 3.594 0.000) 7.189 14.728 ( -12.089 -6.980 0.000) 13.959 14.778 ( 1.732 1.000 0.000) 2.000 14.851 ( 2.937 1.696 0.000) 3.392 15.246 ( -2.947 -1.702 0.000) 3.403 15.277 ( -2.710 -1.565 0.000) 3.130 15.526 ( -4.147 -2.394 0.000) 4.789 15.575 ( 0.236 0.136 0.000) 0.273 16.138 ( -10.226 -5.904 0.000) 11.807 16.401 ( -1.726 -0.996 0.000) 1.993 16.585 ( 2.767 1.597 0.000) 3.195 16.664 ( -0.973 -0.562 0.000) 1.123 16.915 ( -2.529 -1.460 0.000) 2.921 16.987 ( 10.477 6.049 0.000) 12.097 17.572 ( -3.306 -1.909 0.000) 3.818 17.774 ( 1.972 1.139 0.000) 2.277 17.831 ( 2.717 1.569 0.000) 3.138 17.917 ( 3.942 2.276 0.000) 4.552 18.117 ( 0.340 0.196 0.000) 0.393 18.348 ( 1.018 0.588 0.000) 1.176 18.375 ( -8.653 -4.996 0.000) 9.992 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 14.779 8.532 0.000) 17.065 2.126 ( 20.177 11.649 0.000) 23.298 2.495 ( -9.089 -5.247 0.000) 10.495 2.591 ( -18.646 -10.765 0.000) 21.530 2.610 ( 3.455 1.995 0.000) 3.989 2.773 ( 0.333 0.192 0.000) 0.384 2.878 ( 6.098 3.520 0.000) 7.041 2.931 ( -1.826 -1.054 0.000) 2.109 2.990 ( 4.024 2.324 0.000) 4.647 3.065 ( -3.679 -2.124 0.000) 4.248 3.066 ( -9.304 -5.372 0.000) 10.743 3.117 ( 1.998 1.153 0.000) 2.307 3.260 ( -0.526 -0.304 0.000) 0.608 3.347 ( -2.983 -1.722 0.000) 3.445 3.355 ( -7.778 -4.491 0.000) 8.981 3.383 ( 8.206 4.738 0.000) 9.476 3.448 ( 1.353 0.781 0.000) 1.563 3.648 ( -4.500 -2.598 0.000) 5.196 3.657 ( -1.416 -0.818 0.000) 1.635 3.707 ( -11.719 -6.766 0.000) 13.532 3.825 ( 22.371 12.916 0.000) 25.832 4.015 ( 5.264 3.039 0.000) 6.079 4.412 ( -17.959 -10.369 0.000) 20.737 4.702 ( -1.328 -0.767 0.000) 1.533 4.811 ( 23.002 13.280 0.000) 26.560 5.264 ( 13.746 7.936 0.000) 15.873 5.334 ( -19.630 -11.333 0.000) 22.667 5.388 ( 10.854 6.266 0.000) 12.533 5.493 ( 1.271 0.734 0.000) 1.467 5.528 ( 3.954 2.283 0.000) 4.566 5.591 ( -10.199 -5.889 0.000) 11.777 5.796 ( -10.029 -5.790 0.000) 11.581 5.936 ( -3.546 -2.047 0.000) 4.095 6.116 ( 1.128 0.651 0.000) 1.302 6.511 ( 1.397 0.806 0.000) 1.613 6.547 ( 1.299 0.750 0.000) 1.500 7.784 ( 1.567 0.904 0.000) 1.809 7.957 ( -4.726 -2.728 0.000) 5.457 8.172 ( 0.105 0.061 0.000) 0.121 8.234 ( 12.928 7.464 0.000) 14.928 8.365 ( 11.264 6.503 0.000) 13.007 8.520 ( 2.877 1.661 0.000) 3.322 8.545 ( 3.516 2.030 0.000) 4.060 8.883 ( -12.394 -7.156 0.000) 14.312 8.934 ( -3.844 -2.220 0.000) 4.439 9.207 ( 0.735 0.424 0.000) 0.849 9.265 ( -4.066 -2.348 0.000) 4.695 9.401 ( -3.950 -2.280 0.000) 4.561 9.438 ( -2.647 -1.528 0.000) 3.056 9.602 ( -3.470 -2.003 0.000) 4.007 10.243 ( 0.554 0.320 0.000) 0.640 10.355 ( -0.260 -0.150 0.000) 0.300 10.406 ( -0.457 -0.264 0.000) 0.527 10.478 ( -2.928 -1.690 0.000) 3.381 10.518 ( -4.644 -2.681 0.000) 5.362 10.627 ( -3.159 -1.824 0.000) 3.648 10.889 ( -0.313 -0.181 0.000) 0.362 11.164 ( 0.653 0.377 0.000) 0.754 11.203 ( -2.394 -1.382 0.000) 2.765 11.314 ( -0.081 -0.047 0.000) 0.093 12.263 ( 0.478 0.276 0.000) 0.551 12.318 ( -0.258 -0.149 0.000) 0.298 12.651 ( 0.710 0.410 0.000) 0.820 12.652 ( 2.406 1.389 0.000) 2.779 12.986 ( -3.132 -1.808 0.000) 3.616 13.416 ( 2.077 1.199 0.000) 2.398 14.044 ( 0.987 0.570 0.000) 1.140 14.087 ( 6.554 3.784 0.000) 7.568 14.170 ( 3.789 2.187 0.000) 4.375 14.463 ( -8.500 -4.907 0.000) 9.815 14.630 ( 1.779 1.027 0.000) 2.054 14.808 ( 0.650 0.375 0.000) 0.751 14.892 ( 0.552 0.319 0.000) 0.637 15.180 ( -1.999 -1.154 0.000) 2.308 15.258 ( 0.441 0.254 0.000) 0.509 15.449 ( -1.856 -1.071 0.000) 2.143 15.638 ( 5.185 2.993 0.000) 5.987 15.882 ( -9.982 -5.763 0.000) 11.526 16.369 ( -0.763 -0.441 0.000) 0.881 16.636 ( 1.215 0.702 0.000) 1.403 16.642 ( -0.533 -0.308 0.000) 0.615 16.890 ( -0.221 -0.128 0.000) 0.256 17.237 ( 9.968 5.755 0.000) 11.510 17.450 ( -6.990 -4.035 0.000) 8.071 17.810 ( 0.830 0.479 0.000) 0.958 17.894 ( 2.057 1.188 0.000) 2.375 18.001 ( 2.730 1.576 0.000) 3.152 18.100 ( -1.352 -0.780 0.000) 1.561 18.212 ( -4.261 -2.460 0.000) 4.920 18.350 ( -0.258 -0.149 0.000) 0.298 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 12.309 21.321 0.000) 24.619 1.018 ( 13.704 23.736 0.000) 27.408 1.867 ( 24.904 43.135 0.000) 49.808 2.020 ( 5.255 9.102 0.000) 10.510 2.204 ( 8.968 15.533 0.000) 17.936 2.474 ( 2.512 4.351 0.000) 5.024 2.738 ( 7.653 13.255 0.000) 15.306 2.903 ( 2.264 3.921 0.000) 4.528 2.962 ( 0.698 1.209 0.000) 1.397 3.166 ( -2.389 -4.137 0.000) 4.777 3.200 ( 3.695 6.400 0.000) 7.390 3.229 ( 6.857 11.878 0.000) 13.715 3.433 ( -5.482 -9.495 0.000) 10.964 3.549 ( -8.063 -13.966 0.000) 16.127 3.559 ( -9.318 -16.140 0.000) 18.637 3.645 ( -4.237 -7.339 0.000) 8.474 3.677 ( -5.260 -9.111 0.000) 10.520 3.889 ( -2.445 -4.236 0.000) 4.891 3.892 ( -6.320 -10.946 0.000) 12.640 3.972 ( -3.981 -6.895 0.000) 7.961 4.033 ( 0.830 1.438 0.000) 1.661 4.305 ( -6.982 -12.093 0.000) 13.964 4.327 ( -7.158 -12.399 0.000) 14.317 4.450 ( 5.856 10.144 0.000) 11.713 4.871 ( 3.080 5.335 0.000) 6.160 4.909 ( 0.988 1.712 0.000) 1.977 4.945 ( 1.511 2.617 0.000) 3.022 5.312 ( -2.214 -3.834 0.000) 4.427 5.355 ( -1.193 -2.067 0.000) 2.387 5.805 ( 1.447 2.507 0.000) 2.895 5.921 ( 0.794 1.375 0.000) 1.588 6.028 ( -0.113 -0.195 0.000) 0.225 6.071 ( 3.092 5.356 0.000) 6.184 6.211 ( 0.657 1.137 0.000) 1.313 6.337 ( 1.269 2.199 0.000) 2.539 6.374 ( -0.580 -1.005 0.000) 1.160 7.399 ( 6.223 10.778 0.000) 12.445 7.537 ( 7.623 13.203 0.000) 15.246 7.864 ( -2.403 -4.162 0.000) 4.805 8.111 ( 2.621 4.539 0.000) 5.241 8.144 ( 2.787 4.827 0.000) 5.574 8.316 ( -0.020 -0.034 0.000) 0.040 8.357 ( -3.602 -6.240 0.000) 7.205 9.291 ( -2.613 -4.526 0.000) 5.227 9.330 ( -4.451 -7.710 0.000) 8.902 9.430 ( -2.550 -4.417 0.000) 5.100 9.600 ( -2.453 -4.248 0.000) 4.905 9.613 ( -1.438 -2.490 0.000) 2.875 9.703 ( -0.427 -0.740 0.000) 0.854 9.813 ( -1.647 -2.852 0.000) 3.293 10.437 ( -4.196 -7.267 0.000) 8.392 10.565 ( -4.592 -7.954 0.000) 9.185 10.616 ( -4.036 -6.991 0.000) 8.072 10.748 ( -2.925 -5.067 0.000) 5.850 10.806 ( -1.788 -3.097 0.000) 3.577 10.995 ( -0.977 -1.692 0.000) 1.954 11.067 ( -4.443 -7.696 0.000) 8.887 11.251 ( -1.404 -2.431 0.000) 2.807 11.319 ( -0.775 -1.342 0.000) 1.549 11.337 ( -0.878 -1.520 0.000) 1.755 12.282 ( -1.032 -1.788 0.000) 2.065 12.390 ( -1.857 -3.217 0.000) 3.715 12.525 ( -0.987 -1.710 0.000) 1.975 12.556 ( 1.323 2.292 0.000) 2.646 13.051 ( 3.173 5.495 0.000) 6.345 13.162 ( 7.081 12.265 0.000) 14.162 13.641 ( -6.483 -11.229 0.000) 12.966 13.757 ( 10.894 18.870 0.000) 21.789 14.156 ( -3.077 -5.329 0.000) 6.154 14.306 ( 1.708 2.958 0.000) 3.416 14.687 ( 2.421 4.193 0.000) 4.842 14.789 ( 2.638 4.569 0.000) 5.275 14.962 ( 0.414 0.718 0.000) 0.829 15.332 ( -4.704 -8.148 0.000) 9.408 15.473 ( -2.483 -4.301 0.000) 4.966 15.561 ( -2.044 -3.541 0.000) 4.088 15.660 ( -1.398 -2.422 0.000) 2.797 16.362 ( -2.757 -4.776 0.000) 5.514 16.448 ( -0.766 -1.327 0.000) 1.533 16.561 ( 0.612 1.060 0.000) 1.224 16.609 ( 1.188 2.058 0.000) 2.376 16.740 ( 3.861 6.688 0.000) 7.723 17.089 ( -6.530 -11.310 0.000) 13.060 17.630 ( -0.600 -1.039 0.000) 1.200 17.710 ( 1.043 1.806 0.000) 2.086 17.774 ( 1.379 2.388 0.000) 2.757 17.792 ( 1.698 2.941 0.000) 3.396 18.048 ( 2.405 4.166 0.000) 4.811 18.249 ( 3.891 6.739 0.000) 7.781 18.646 ( -4.793 -8.302 0.000) 9.587 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 17.559 14.839 0.000) 22.989 1.512 ( 16.278 18.815 0.000) 24.879 2.237 ( 8.888 7.719 0.000) 11.772 2.531 ( 10.332 12.911 0.000) 16.536 2.591 ( 5.586 3.285 0.000) 6.481 2.743 ( 25.734 32.089 0.000) 41.133 2.968 ( -1.085 -1.217 0.000) 1.630 2.983 ( 3.828 5.697 0.000) 6.863 3.002 ( 5.387 4.208 0.000) 6.836 3.060 ( -7.950 -3.999 0.000) 8.899 3.122 ( -7.664 -10.678 0.000) 13.144 3.184 ( -11.386 -13.823 0.000) 17.908 3.266 ( -0.439 -3.369 0.000) 3.397 3.320 ( -2.552 -5.397 0.000) 5.970 3.429 ( -2.173 -2.575 0.000) 3.369 3.446 ( -7.274 -7.770 0.000) 10.643 3.567 ( -2.508 -5.840 0.000) 6.356 3.676 ( -8.544 -5.511 0.000) 10.167 3.759 ( -0.120 -0.519 0.000) 0.532 3.878 ( -2.890 0.152 0.000) 2.894 3.967 ( -9.042 -9.148 0.000) 12.863 4.061 ( -6.769 -13.449 0.000) 15.057 4.186 ( 7.503 4.142 0.000) 8.571 4.717 ( 8.633 13.581 0.000) 16.092 4.882 ( -6.426 2.716 0.000) 6.977 4.936 ( -1.751 2.769 0.000) 3.276 5.044 ( 6.464 6.500 0.000) 9.167 5.299 ( 4.847 -3.339 0.000) 5.885 5.371 ( 3.048 1.202 0.000) 3.276 5.823 ( -4.039 -0.102 0.000) 4.041 5.884 ( -3.797 -2.111 0.000) 4.345 6.020 ( 0.538 -0.703 0.000) 0.885 6.091 ( -3.820 -0.440 0.000) 3.845 6.181 ( -6.979 1.788 0.000) 7.205 6.358 ( 4.296 -3.891 0.000) 5.797 6.410 ( 4.694 -1.265 0.000) 4.862 7.694 ( 12.030 13.652 0.000) 18.196 7.784 ( -1.150 -1.452 0.000) 1.852 7.878 ( 12.164 13.797 0.000) 18.394 8.159 ( -0.115 -0.133 0.000) 0.176 8.204 ( -6.085 -3.887 0.000) 7.221 8.298 ( 6.538 7.606 0.000) 10.030 8.380 ( 4.648 3.969 0.000) 6.112 9.134 ( -6.539 -8.194 0.000) 10.484 9.224 ( -1.271 -3.006 0.000) 3.264 9.289 ( -6.512 -7.208 0.000) 9.714 9.465 ( -6.710 -5.447 0.000) 8.643 9.538 ( -1.734 -6.779 0.000) 6.997 9.641 ( -6.395 -1.838 0.000) 6.654 9.723 ( -2.159 -6.568 0.000) 6.914 10.295 ( -3.771 -3.573 0.000) 5.195 10.417 ( -2.868 -6.626 0.000) 7.220 10.473 ( -3.471 -5.597 0.000) 6.586 10.630 ( -4.297 -4.426 0.000) 6.169 10.730 ( -3.204 -3.701 0.000) 4.895 10.891 ( -7.074 -1.757 0.000) 7.289 10.967 ( -3.976 1.383 0.000) 4.210 11.184 ( -2.101 -3.369 0.000) 3.970 11.273 ( -1.609 -3.379 0.000) 3.742 11.305 ( 0.087 -2.898 0.000) 2.900 12.252 ( -0.407 -0.498 0.000) 0.643 12.345 ( -0.855 -0.380 0.000) 0.936 12.527 ( 1.947 2.106 0.000) 2.868 12.642 ( 1.492 3.399 0.000) 3.711 13.110 ( -0.365 2.555 0.000) 2.581 13.256 ( 0.687 -8.447 0.000) 8.475 13.659 ( 10.770 6.704 0.000) 12.686 14.070 ( -1.704 0.161 0.000) 1.712 14.099 ( 3.674 16.643 0.000) 17.043 14.404 ( 8.039 0.439 0.000) 8.051 14.785 ( 2.359 4.906 0.000) 5.443 14.829 ( -7.877 -8.966 0.000) 11.934 14.864 ( 0.135 4.772 0.000) 4.774 15.217 ( -0.905 -5.515 0.000) 5.589 15.364 ( -5.741 -0.700 0.000) 5.783 15.506 ( 0.655 -5.588 0.000) 5.627 15.590 ( -2.764 -2.750 0.000) 3.898 16.210 ( -6.659 -8.676 0.000) 10.937 16.421 ( -1.291 -0.881 0.000) 1.563 16.577 ( 0.392 2.134 0.000) 2.170 16.680 ( 1.358 2.643 0.000) 2.972 16.878 ( 0.247 -1.526 0.000) 1.546 16.921 ( 3.965 1.327 0.000) 4.181 17.599 ( -1.779 -1.630 0.000) 2.413 17.761 ( 1.868 2.618 0.000) 3.217 17.822 ( 1.017 3.037 0.000) 3.203 17.869 ( 3.656 2.149 0.000) 4.241 18.108 ( 1.083 1.054 0.000) 1.511 18.348 ( 1.282 2.890 0.000) 3.162 18.452 ( -6.925 -7.892 0.000) 10.500 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 19.938 9.894 0.000) 22.258 1.965 ( 14.744 14.148 0.000) 20.434 2.470 ( 9.310 3.262 0.000) 9.865 2.630 ( -6.539 -4.357 0.000) 7.858 2.739 ( -11.752 -13.916 0.000) 18.214 2.758 ( -3.269 -6.327 0.000) 7.122 2.826 ( 5.850 7.071 0.000) 9.177 2.910 ( -0.341 -3.217 0.000) 3.235 3.006 ( -4.186 -0.745 0.000) 4.252 3.069 ( -0.419 -1.082 0.000) 1.160 3.116 ( -0.696 -4.496 0.000) 4.550 3.142 ( -4.148 -2.707 0.000) 4.953 3.240 ( 4.223 -1.425 0.000) 4.457 3.249 ( 1.648 -1.707 0.000) 2.373 3.411 ( -4.601 -3.384 0.000) 5.712 3.432 ( -1.238 0.296 0.000) 1.273 3.459 ( -5.930 -5.824 0.000) 8.312 3.613 ( 20.873 23.360 0.000) 31.327 3.700 ( -6.799 -6.812 0.000) 9.625 3.709 ( -3.792 1.211 0.000) 3.981 3.788 ( -8.429 -12.296 0.000) 14.908 3.942 ( 4.498 -1.361 0.000) 4.700 4.552 ( 15.901 12.970 0.000) 20.520 4.686 ( -16.167 0.794 0.000) 16.186 4.840 ( -3.472 9.294 0.000) 9.922 5.142 ( 11.975 13.007 0.000) 17.680 5.268 ( 9.831 7.325 0.000) 12.260 5.381 ( 7.683 -4.858 0.000) 9.091 5.464 ( 4.743 2.258 0.000) 5.253 5.603 ( -16.670 -3.367 0.000) 17.007 5.755 ( -9.636 -0.907 0.000) 9.678 5.948 ( -10.395 -2.534 0.000) 10.699 6.000 ( -5.154 -1.747 0.000) 5.442 6.075 ( 0.478 -1.841 0.000) 1.902 6.410 ( 6.014 -5.428 0.000) 8.101 6.474 ( 5.032 -3.971 0.000) 6.411 7.768 ( 0.679 0.252 0.000) 0.724 8.015 ( -2.902 -1.844 0.000) 3.439 8.082 ( 10.877 8.718 0.000) 13.940 8.160 ( 1.593 0.453 0.000) 1.656 8.270 ( 10.768 13.210 0.000) 17.043 8.488 ( 5.180 6.712 0.000) 8.478 8.537 ( 4.367 8.171 0.000) 9.265 8.945 ( -4.984 -8.043 0.000) 9.462 9.047 ( -11.351 -7.104 0.000) 13.391 9.196 ( -0.064 -0.929 0.000) 0.931 9.287 ( -4.681 -6.652 0.000) 8.134 9.426 ( -1.650 -7.683 0.000) 7.859 9.464 ( -6.829 -5.027 0.000) 8.480 9.609 ( -2.762 -7.222 0.000) 7.732 10.248 ( -0.429 0.897 0.000) 0.994 10.336 ( -0.996 -3.093 0.000) 3.249 10.406 ( 0.606 -1.500 0.000) 1.617 10.524 ( -3.765 -1.329 0.000) 3.993 10.615 ( -6.116 -1.448 0.000) 6.285 10.755 ( -8.715 2.962 0.000) 9.204 10.919 ( -2.722 1.439 0.000) 3.079 11.132 ( 0.773 -3.721 0.000) 3.801 11.202 ( -1.332 -4.454 0.000) 4.649 11.285 ( 1.367 -3.460 0.000) 3.720 12.261 ( 0.630 0.919 0.000) 1.115 12.338 ( -0.960 1.669 0.000) 1.925 12.599 ( 3.614 0.566 0.000) 3.658 12.680 ( -1.024 3.896 0.000) 4.028 13.031 ( -4.403 -3.215 0.000) 5.452 13.267 ( 7.475 -8.150 0.000) 11.059 13.919 ( 9.637 4.444 0.000) 10.613 14.060 ( 1.065 0.567 0.000) 1.206 14.279 ( -1.348 14.383 0.000) 14.446 14.543 ( -2.389 -4.865 0.000) 5.420 14.587 ( -0.157 -1.874 0.000) 1.880 14.847 ( -2.330 4.787 0.000) 5.324 14.916 ( 0.247 4.198 0.000) 4.205 15.171 ( 0.840 -3.688 0.000) 3.783 15.275 ( -2.816 -0.103 0.000) 2.818 15.457 ( -0.845 -3.651 0.000) 3.748 15.551 ( 3.156 -2.752 0.000) 4.187 15.960 ( -8.787 -11.208 0.000) 14.242 16.387 ( -1.540 -0.416 0.000) 1.595 16.609 ( 1.461 -0.063 0.000) 1.462 16.675 ( -2.077 0.516 0.000) 2.140 16.867 ( 1.950 -0.475 0.000) 2.007 17.124 ( 9.275 6.295 0.000) 11.209 17.516 ( -4.830 -3.757 0.000) 6.119 17.816 ( 0.616 2.941 0.000) 3.005 17.880 ( 1.921 3.074 0.000) 3.625 17.956 ( 3.796 1.461 0.000) 4.067 18.109 ( -0.745 -0.996 0.000) 1.243 18.263 ( -5.664 -5.501 0.000) 7.895 18.366 ( -0.799 0.869 0.000) 1.181 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.471 0.815 0.000) 0.941 2.292 ( 2.368 -4.101 0.000) 4.736 2.325 ( 2.169 -3.757 0.000) 4.339 2.445 ( -1.321 2.289 0.000) 2.643 2.591 ( 1.680 -2.909 0.000) 3.359 2.712 ( 3.623 -6.275 0.000) 7.246 2.919 ( -0.538 0.933 0.000) 1.077 2.943 ( 1.858 -3.217 0.000) 3.715 2.978 ( -1.043 1.806 0.000) 2.086 2.991 ( 1.128 -1.953 0.000) 2.255 3.033 ( -0.151 0.262 0.000) 0.303 3.171 ( -1.182 2.048 0.000) 2.364 3.238 ( 1.052 -1.823 0.000) 2.105 3.240 ( 2.722 -4.714 0.000) 5.444 3.320 ( 0.379 -0.656 0.000) 0.757 3.441 ( -0.853 1.478 0.000) 1.707 3.497 ( 1.016 -1.759 0.000) 2.031 3.538 ( 1.998 -3.461 0.000) 3.996 3.595 ( 1.379 -2.388 0.000) 2.757 3.674 ( -0.741 1.283 0.000) 1.482 3.936 ( 1.609 -2.786 0.000) 3.217 4.252 ( -3.636 6.299 0.000) 7.273 4.257 ( -4.856 8.410 0.000) 9.711 4.750 ( -3.047 5.278 0.000) 6.095 5.140 ( -3.250 5.630 0.000) 6.501 5.161 ( -3.079 5.332 0.000) 6.157 5.398 ( -0.763 1.321 0.000) 1.525 5.418 ( 3.963 -6.863 0.000) 7.925 5.520 ( -1.902 3.294 0.000) 3.804 5.535 ( -3.034 5.254 0.000) 6.067 5.602 ( -2.400 4.157 0.000) 4.800 5.743 ( -1.431 2.478 0.000) 2.861 5.921 ( -0.297 0.514 0.000) 0.594 6.085 ( 2.132 -3.693 0.000) 4.265 6.439 ( 4.074 -7.057 0.000) 8.148 6.500 ( 3.295 -5.707 0.000) 6.590 7.790 ( 0.276 -0.478 0.000) 0.552 7.934 ( -0.507 0.878 0.000) 1.014 8.149 ( 1.304 -2.259 0.000) 2.609 8.332 ( -0.865 1.498 0.000) 1.730 8.506 ( -2.576 4.462 0.000) 5.152 8.581 ( -2.854 4.944 0.000) 5.708 8.621 ( -3.010 5.214 0.000) 6.020 8.780 ( 0.622 -1.077 0.000) 1.244 8.888 ( 1.040 -1.801 0.000) 2.080 9.192 ( 2.125 -3.680 0.000) 4.249 9.205 ( 0.713 -1.234 0.000) 1.425 9.360 ( 1.026 -1.777 0.000) 2.052 9.369 ( 2.818 -4.881 0.000) 5.636 9.527 ( 2.879 -4.986 0.000) 5.757 10.261 ( -0.879 1.523 0.000) 1.758 10.309 ( 1.609 -2.787 0.000) 3.218 10.438 ( -1.643 2.846 0.000) 3.287 10.476 ( 0.126 -0.218 0.000) 0.252 10.529 ( -2.159 3.740 0.000) 4.319 10.678 ( -3.817 6.612 0.000) 7.635 10.903 ( -0.844 1.462 0.000) 1.688 11.130 ( 2.493 -4.317 0.000) 4.985 11.156 ( 1.420 -2.460 0.000) 2.841 11.280 ( 1.999 -3.463 0.000) 3.998 12.274 ( -0.425 0.735 0.000) 0.849 12.339 ( -1.352 2.342 0.000) 2.705 12.640 ( 0.890 -1.542 0.000) 1.780 12.692 ( -1.347 2.333 0.000) 2.694 12.968 ( -0.022 0.039 0.000) 0.045 13.293 ( 6.359 -11.014 0.000) 12.717 14.022 ( 0.407 -0.704 0.000) 0.813 14.124 ( 0.574 -0.995 0.000) 1.149 14.320 ( -4.219 7.307 0.000) 8.438 14.411 ( -0.823 1.425 0.000) 1.645 14.647 ( -0.314 0.545 0.000) 0.629 14.837 ( -2.184 3.784 0.000) 4.369 14.942 ( -2.092 3.624 0.000) 4.184 15.150 ( 0.896 -1.552 0.000) 1.792 15.266 ( -0.232 0.403 0.000) 0.465 15.426 ( 0.643 -1.113 0.000) 1.286 15.633 ( 2.979 -5.160 0.000) 5.959 15.747 ( 2.980 -5.161 0.000) 5.960 16.369 ( -0.241 0.418 0.000) 0.483 16.619 ( 0.887 -1.536 0.000) 1.774 16.659 ( -0.208 0.361 0.000) 0.416 16.886 ( -0.566 0.980 0.000) 1.131 17.342 ( -0.359 0.622 0.000) 0.718 17.353 ( 1.044 -1.808 0.000) 2.088 17.837 ( -1.209 2.093 0.000) 2.417 17.925 ( -0.969 1.679 0.000) 1.939 18.012 ( 0.462 -0.800 0.000) 0.924 18.085 ( 0.247 -0.428 0.000) 0.494 18.172 ( 0.779 -1.350 0.000) 1.559 18.360 ( -0.501 0.869 0.000) 1.003 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 9.219 15.967 0.000) 18.438 1.904 ( 10.622 18.398 0.000) 21.244 2.391 ( 3.974 6.884 0.000) 7.949 2.652 ( 0.208 0.359 0.000) 0.415 2.751 ( -3.778 -6.543 0.000) 7.556 2.773 ( -8.435 -14.610 0.000) 16.870 2.813 ( 1.527 2.644 0.000) 3.053 2.915 ( -3.288 -5.695 0.000) 6.576 3.060 ( 0.854 1.479 0.000) 1.708 3.060 ( -3.039 -5.264 0.000) 6.078 3.088 ( -1.512 -2.619 0.000) 3.024 3.156 ( 2.625 4.547 0.000) 5.251 3.164 ( -1.762 -3.052 0.000) 3.524 3.246 ( -4.602 -7.971 0.000) 9.204 3.424 ( -2.797 -4.845 0.000) 5.595 3.450 ( 1.524 2.640 0.000) 3.048 3.488 ( -5.561 -9.632 0.000) 11.122 3.548 ( 16.727 28.973 0.000) 33.455 3.733 ( -5.864 -10.157 0.000) 11.729 3.769 ( -6.852 -11.867 0.000) 13.703 3.833 ( 0.310 0.538 0.000) 0.621 3.834 ( -2.800 -4.849 0.000) 5.599 4.473 ( 11.992 20.770 0.000) 23.983 4.917 ( -0.446 -0.773 0.000) 0.892 4.940 ( 0.880 1.523 0.000) 1.759 5.098 ( 9.551 16.543 0.000) 19.102 5.205 ( 5.079 8.798 0.000) 10.159 5.225 ( -1.227 -2.126 0.000) 2.455 5.425 ( 2.911 5.042 0.000) 5.822 5.779 ( -3.880 -6.720 0.000) 7.759 5.838 ( -0.721 -1.248 0.000) 1.441 5.980 ( -1.622 -2.809 0.000) 3.243 6.051 ( -2.699 -4.675 0.000) 5.399 6.189 ( -2.066 -3.579 0.000) 4.133 6.252 ( -2.315 -4.010 0.000) 4.630 6.356 ( -1.365 -2.365 0.000) 2.731 7.764 ( -0.067 -0.116 0.000) 0.134 7.994 ( 7.863 13.618 0.000) 15.725 8.063 ( -1.716 -2.972 0.000) 3.432 8.147 ( 0.145 0.251 0.000) 0.289 8.246 ( 8.531 14.777 0.000) 17.063 8.476 ( 5.271 9.129 0.000) 10.541 8.540 ( 6.174 10.694 0.000) 12.348 8.945 ( -5.126 -8.878 0.000) 10.251 9.111 ( -5.521 -9.563 0.000) 11.042 9.195 ( -0.317 -0.550 0.000) 0.635 9.325 ( -5.167 -8.950 0.000) 10.334 9.364 ( -4.933 -8.545 0.000) 9.867 9.516 ( -5.639 -9.768 0.000) 11.279 9.579 ( -3.941 -6.827 0.000) 7.883 10.261 ( -0.074 -0.129 0.000) 0.148 10.348 ( 0.109 0.188 0.000) 0.217 10.367 ( -2.117 -3.666 0.000) 4.233 10.555 ( -1.551 -2.687 0.000) 3.103 10.672 ( -1.334 -2.311 0.000) 2.668 10.864 ( -0.329 -0.570 0.000) 0.659 10.991 ( -0.011 -0.018 0.000) 0.021 11.091 ( -2.871 -4.972 0.000) 5.741 11.186 ( -3.033 -5.253 0.000) 6.066 11.228 ( -2.065 -3.577 0.000) 4.130 12.259 ( 0.691 1.196 0.000) 1.381 12.366 ( 1.147 1.987 0.000) 2.294 12.560 ( 0.956 1.657 0.000) 1.913 12.732 ( 1.938 3.357 0.000) 3.877 13.082 ( -3.376 -5.847 0.000) 6.751 13.097 ( -2.165 -3.749 0.000) 4.329 13.853 ( 5.913 10.242 0.000) 11.826 14.053 ( -0.090 -0.155 0.000) 0.180 14.430 ( 2.248 3.893 0.000) 4.495 14.445 ( 6.882 11.920 0.000) 13.764 14.610 ( -6.090 -10.549 0.000) 12.180 14.911 ( 3.799 6.580 0.000) 7.598 14.955 ( 2.048 3.547 0.000) 4.096 15.115 ( -2.102 -3.640 0.000) 4.204 15.329 ( -1.684 -2.916 0.000) 3.367 15.405 ( -1.917 -3.320 0.000) 3.834 15.517 ( -2.193 -3.799 0.000) 4.386 15.978 ( -7.696 -13.329 0.000) 15.391 16.402 ( -0.608 -1.053 0.000) 1.215 16.597 ( 0.216 0.373 0.000) 0.431 16.694 ( -2.248 -3.893 0.000) 4.495 16.849 ( 2.968 5.141 0.000) 5.936 17.062 ( 4.397 7.616 0.000) 8.794 17.540 ( -2.553 -4.422 0.000) 5.106 17.831 ( 2.203 3.816 0.000) 4.407 17.886 ( 1.750 3.030 0.000) 3.499 17.917 ( 1.564 2.708 0.000) 3.127 18.110 ( -0.508 -0.880 0.000) 1.017 18.287 ( -4.347 -7.529 0.000) 8.694 18.381 ( 0.206 0.357 0.000) 0.412 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 13.706 8.568 0.000) 16.163 2.227 ( 7.051 9.321 0.000) 11.687 2.401 ( -10.003 -12.469 0.000) 15.986 2.506 ( -0.617 -1.656 0.000) 1.767 2.523 ( 0.147 -4.439 0.000) 4.441 2.628 ( -3.869 -6.295 0.000) 7.389 2.887 ( 2.625 0.398 0.000) 2.655 2.917 ( -2.498 -5.678 0.000) 6.203 2.969 ( -2.682 -3.210 0.000) 4.183 2.998 ( 2.405 6.524 0.000) 6.953 3.086 ( -1.799 -1.379 0.000) 2.267 3.114 ( 1.802 -2.538 0.000) 3.113 3.173 ( 2.374 0.447 0.000) 2.415 3.248 ( -1.121 -1.130 0.000) 1.592 3.316 ( -3.183 -5.251 0.000) 6.140 3.369 ( 3.880 -0.741 0.000) 3.950 3.502 ( -2.231 2.366 0.000) 3.252 3.545 ( -3.487 -7.375 0.000) 8.158 3.559 ( -2.142 -6.291 0.000) 6.646 3.717 ( -3.939 -1.230 0.000) 4.126 3.844 ( 3.224 -3.529 0.000) 4.780 4.189 ( 16.673 26.063 0.000) 30.939 4.668 ( -19.604 0.883 0.000) 19.624 4.850 ( 0.768 6.939 0.000) 6.982 5.065 ( 11.655 10.702 0.000) 15.823 5.231 ( 4.770 -6.495 0.000) 8.058 5.310 ( 0.894 1.244 0.000) 1.532 5.484 ( 7.770 10.835 0.000) 13.333 5.550 ( -5.174 7.072 0.000) 8.762 5.639 ( 1.166 10.062 0.000) 10.129 5.743 ( -8.989 -0.646 0.000) 9.013 5.907 ( -7.883 -3.133 0.000) 8.483 5.938 ( -0.353 -5.401 0.000) 5.412 5.998 ( -6.959 -4.370 0.000) 8.217 6.249 ( 6.753 -10.161 0.000) 12.200 6.338 ( 4.295 -7.464 0.000) 8.612 7.776 ( 0.784 0.376 0.000) 0.870 7.980 ( -3.302 -0.126 0.000) 3.304 8.087 ( 1.655 -3.436 0.000) 3.814 8.326 ( 6.855 10.120 0.000) 12.223 8.539 ( 5.306 9.674 0.000) 11.034 8.657 ( 3.332 9.726 0.000) 10.281 8.745 ( 0.727 10.891 0.000) 10.915 8.797 ( -2.281 -3.832 0.000) 4.460 8.912 ( -7.274 -5.159 0.000) 8.917 9.128 ( -3.117 -7.767 0.000) 8.370 9.174 ( -0.928 -4.529 0.000) 4.623 9.246 ( 2.809 -7.003 0.000) 7.545 9.346 ( -3.612 -5.493 0.000) 6.574 9.425 ( -1.250 -9.981 0.000) 10.059 10.265 ( 0.547 -0.930 0.000) 1.079 10.317 ( -2.181 2.547 0.000) 3.354 10.417 ( 4.258 1.137 0.000) 4.407 10.515 ( -2.198 0.284 0.000) 2.216 10.636 ( -3.172 3.881 0.000) 5.012 10.848 ( -4.937 5.529 0.000) 7.412 10.951 ( -3.347 1.632 0.000) 3.723 11.022 ( 1.724 -6.288 0.000) 6.520 11.098 ( 0.569 -5.382 0.000) 5.412 11.176 ( 2.365 -6.763 0.000) 7.165 12.287 ( 0.377 1.404 0.000) 1.454 12.408 ( -1.090 4.956 0.000) 5.075 12.589 ( 2.051 -1.754 0.000) 2.699 12.760 ( -2.269 3.860 0.000) 4.478 12.978 ( -2.060 -2.099 0.000) 2.941 13.061 ( 4.973 -9.964 0.000) 11.136 14.019 ( 1.751 3.940 0.000) 4.311 14.072 ( 3.332 0.594 0.000) 3.384 14.396 ( -4.943 -6.040 0.000) 7.805 14.498 ( -0.731 6.711 0.000) 6.751 14.632 ( 2.863 1.911 0.000) 3.442 14.984 ( -4.416 7.117 0.000) 8.375 15.016 ( -0.434 7.392 0.000) 7.405 15.113 ( 1.776 -1.796 0.000) 2.526 15.277 ( -0.715 0.580 0.000) 0.921 15.387 ( 3.121 -3.223 0.000) 4.487 15.470 ( 3.643 -4.499 0.000) 5.789 15.695 ( -6.636 -13.703 0.000) 15.225 16.383 ( -0.730 0.072 0.000) 0.733 16.596 ( -0.108 -0.676 0.000) 0.684 16.632 ( 0.545 -3.339 0.000) 3.384 16.949 ( -0.490 6.704 0.000) 6.722 17.230 ( 7.720 3.867 0.000) 8.634 17.412 ( -5.442 -6.078 0.000) 8.158 17.888 ( -0.677 3.684 0.000) 3.746 17.955 ( 1.331 4.232 0.000) 4.436 17.975 ( 2.603 0.152 0.000) 2.608 18.081 ( -0.740 -1.475 0.000) 1.651 18.156 ( -2.533 -5.026 0.000) 5.628 18.377 ( -0.535 0.232 0.000) 0.583 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 0.000 0.000 0.000) 0.000 2.263 ( -1.290 -2.235 0.000) 2.581 2.263 ( 1.290 2.235 0.000) 2.581 2.506 ( -1.330 -2.304 0.000) 2.660 2.506 ( 1.330 2.304 0.000) 2.660 2.536 ( -0.000 -0.000 0.000) 0.000 2.850 ( -0.000 -0.000 0.000) 0.000 2.910 ( -0.734 -1.271 0.000) 1.467 2.910 ( 0.734 1.271 0.000) 1.467 3.047 ( -0.492 -0.852 0.000) 0.984 3.047 ( 0.492 0.852 0.000) 0.984 3.164 ( -0.000 -0.000 0.000) 0.000 3.206 ( -1.381 -2.393 0.000) 2.763 3.206 ( 1.381 2.393 0.000) 2.763 3.230 ( -0.000 -0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.431 ( -1.223 -2.118 0.000) 2.445 3.431 ( 1.223 2.118 0.000) 2.445 3.634 ( -2.818 -4.881 0.000) 5.636 3.634 ( 2.818 4.881 0.000) 5.636 3.811 ( -0.000 -0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.701 ( -5.790 -10.028 0.000) 11.580 4.701 ( 5.790 10.028 0.000) 11.580 5.207 ( -0.737 -1.277 0.000) 1.474 5.207 ( 0.737 1.277 0.000) 1.474 5.285 ( 0.000 0.000 0.000) 0.000 5.674 ( -4.690 -8.123 0.000) 9.380 5.674 ( 4.690 8.123 0.000) 9.380 5.774 ( -3.603 -6.241 0.000) 7.207 5.774 ( 3.603 6.241 0.000) 7.207 5.792 ( -0.000 -0.000 0.000) 0.000 5.921 ( -5.150 -8.920 0.000) 10.300 5.921 ( 5.150 8.920 0.000) 10.300 6.038 ( -0.000 -0.000 0.000) 0.000 6.257 ( -0.000 -0.000 0.000) 0.000 7.780 ( -0.000 -0.000 0.000) 0.000 8.014 ( -1.550 -2.685 0.000) 3.100 8.014 ( 1.550 2.685 0.000) 3.100 8.515 ( -3.932 -6.811 0.000) 7.865 8.515 ( 3.932 6.811 0.000) 7.865 8.817 ( -1.059 -1.835 0.000) 2.119 8.817 ( 1.059 1.835 0.000) 2.119 8.917 ( -0.097 -0.167 0.000) 0.193 8.917 ( 0.097 0.167 0.000) 0.193 8.950 ( 0.000 0.000 0.000) 0.000 9.046 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.283 ( -0.447 -0.774 0.000) 0.894 9.283 ( 0.447 0.774 0.000) 0.894 10.249 ( -0.000 -0.000 0.000) 0.000 10.388 ( -1.656 -2.869 0.000) 3.313 10.388 ( 1.656 2.869 0.000) 3.313 10.534 ( -0.000 -0.000 0.000) 0.000 10.714 ( -0.000 -0.000 0.000) 0.000 10.927 ( -0.037 -0.065 0.000) 0.075 10.927 ( 0.037 0.065 0.000) 0.075 10.992 ( -0.000 -0.000 0.000) 0.000 11.043 ( -1.952 -3.381 0.000) 3.904 11.043 ( 1.952 3.381 0.000) 3.904 12.304 ( -0.000 -0.000 0.000) 0.000 12.519 ( -2.472 -4.281 0.000) 4.943 12.519 ( 2.472 4.281 0.000) 4.943 12.862 ( -3.302 -5.719 0.000) 6.603 12.862 ( 3.302 5.719 0.000) 6.603 12.979 ( -0.000 -0.000 0.000) 0.000 14.070 ( -0.597 -1.035 0.000) 1.195 14.070 ( 0.597 1.035 0.000) 1.195 14.326 ( -0.000 -0.000 0.000) 0.000 14.606 ( -1.911 -3.309 0.000) 3.821 14.606 ( 1.911 3.309 0.000) 3.821 15.067 ( -1.264 -2.190 0.000) 2.528 15.067 ( 1.264 2.190 0.000) 2.528 15.250 ( -4.459 -7.723 0.000) 8.918 15.250 ( 4.459 7.723 0.000) 8.918 15.320 ( 0.000 0.000 0.000) 0.000 15.415 ( -0.000 -0.000 0.000) 0.000 15.496 ( -0.000 -0.000 0.000) 0.000 16.386 ( -0.000 -0.000 0.000) 0.000 16.590 ( -0.150 -0.259 0.000) 0.299 16.590 ( 0.150 0.259 0.000) 0.299 17.046 ( -0.000 -0.000 0.000) 0.000 17.298 ( -1.971 -3.414 0.000) 3.942 17.298 ( 1.971 3.414 0.000) 3.942 17.953 ( -1.160 -2.009 0.000) 2.320 17.953 ( 1.160 2.009 0.000) 2.320 18.052 ( -2.471 -4.280 0.000) 4.942 18.052 ( 2.471 4.280 0.000) 4.942 18.063 ( 0.000 0.000 0.000) 0.000 18.379 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 -0.000 28.002) 28.002 0.590 ( 0.000 -0.000 28.002) 28.002 1.205 ( 0.000 0.000 58.018) 58.018 1.584 ( 0.000 0.000 -18.142) 18.142 1.584 ( -0.000 0.000 -18.142) 18.142 2.497 ( 0.000 0.000 8.736) 8.736 2.497 ( 0.000 0.000 8.736) 8.736 2.775 ( 0.000 0.000 -3.696) 3.696 2.775 ( -0.000 -0.000 -3.696) 3.696 2.974 ( -0.000 0.000 3.794) 3.794 3.192 ( -0.000 -0.000 -1.721) 1.721 3.207 ( 0.000 0.000 -5.310) 5.310 3.511 ( -0.000 0.000 -41.237) 41.237 3.592 ( -0.000 -0.000 -6.738) 6.738 3.813 ( 0.000 0.000 1.189) 1.189 3.813 ( 0.000 -0.000 1.189) 1.189 3.891 ( 0.000 -0.000 -2.362) 2.362 3.891 ( -0.000 -0.000 -2.362) 2.362 4.138 ( 0.000 0.000 3.944) 3.944 4.138 ( -0.000 0.000 3.944) 3.944 4.151 ( 0.000 -0.000 2.362) 2.362 4.151 ( 0.000 0.000 2.362) 2.362 4.638 ( 0.000 -0.000 -1.756) 1.756 4.638 ( -0.000 0.000 -1.756) 1.756 4.718 ( 0.000 0.000 -4.472) 4.472 4.718 ( 0.000 -0.000 -4.472) 4.472 5.315 ( 0.000 0.000 30.385) 30.385 5.631 ( -0.000 -0.000 2.118) 2.118 5.631 ( 0.000 -0.000 2.118) 2.118 5.692 ( 0.000 0.000 -0.330) 0.330 5.692 ( -0.000 0.000 -0.330) 0.330 5.826 ( 0.000 0.000 7.940) 7.940 5.981 ( 0.000 0.000 -5.456) 5.456 6.139 ( 0.000 -0.000 -4.361) 4.361 6.424 ( -0.000 0.000 3.307) 3.307 6.753 ( 0.000 0.000 -6.685) 6.685 7.295 ( -0.000 0.000 9.837) 9.837 7.381 ( 0.000 0.000 11.674) 11.674 8.000 ( -0.000 0.000 0.813) 0.813 8.000 ( 0.000 0.000 0.813) 0.813 8.040 ( 0.000 0.000 -0.746) 0.746 8.040 ( 0.000 0.000 -0.746) 0.746 8.054 ( 0.000 -0.000 -22.359) 22.359 8.203 ( 0.000 -0.000 -22.777) 22.777 9.552 ( 0.000 0.000 5.269) 5.269 9.552 ( 0.000 -0.000 5.269) 5.269 9.716 ( -0.000 -0.000 -0.409) 0.409 9.716 ( -0.000 -0.000 -0.409) 0.409 9.806 ( 0.000 0.000 25.589) 25.589 9.869 ( 0.000 0.000 23.141) 23.141 10.728 ( -0.000 0.000 -12.933) 12.933 10.728 ( 0.000 0.000 -2.876) 2.876 10.728 ( 0.000 0.000 -3.004) 3.004 10.801 ( 0.000 0.000 -5.064) 5.064 10.801 ( -0.000 0.000 -5.064) 5.064 10.802 ( 0.000 -0.000 -16.896) 16.896 11.300 ( 0.000 0.000 0.636) 0.636 11.300 ( -0.000 0.000 0.636) 0.636 11.337 ( -0.000 0.000 -0.680) 0.680 11.337 ( 0.000 0.000 -0.680) 0.680 12.207 ( 0.000 0.000 5.308) 5.308 12.406 ( -0.000 0.000 -2.874) 2.874 12.737 ( 0.000 0.000 3.289) 3.289 12.737 ( 0.000 0.000 3.289) 3.289 12.811 ( 0.000 0.000 0.363) 0.363 12.811 ( 0.000 -0.000 0.363) 0.363 14.121 ( 0.000 -0.000 0.905) 0.905 14.171 ( -0.000 0.000 -0.986) 0.986 14.236 ( 0.000 0.000 2.340) 2.340 14.345 ( 0.000 0.000 -1.881) 1.881 14.574 ( 0.000 0.000 1.060) 1.060 14.574 ( 0.000 0.000 1.060) 1.060 14.641 ( -0.000 0.000 -1.484) 1.484 14.641 ( -0.000 0.000 -1.484) 1.484 15.646 ( 0.000 -0.000 0.094) 0.094 15.646 ( -0.000 0.000 0.094) 0.094 15.681 ( -0.000 -0.000 -1.280) 1.280 15.681 ( 0.000 0.000 -1.280) 1.280 16.549 ( 0.000 0.000 1.545) 1.545 16.549 ( -0.000 0.000 1.545) 1.545 16.598 ( -0.000 0.000 -0.374) 0.374 16.598 ( 0.000 -0.000 -0.374) 0.374 17.681 ( 0.000 -0.000 0.451) 0.451 17.681 ( 0.000 0.000 0.451) 0.451 17.710 ( 0.000 0.000 -0.642) 0.642 17.710 ( 0.000 0.000 -0.642) 0.642 17.845 ( 0.000 0.000 2.628) 2.628 17.971 ( -0.000 -0.000 -2.191) 2.191 18.842 ( 0.000 0.000 0.214) 0.214 18.858 ( 0.000 -0.000 -0.403) 0.403 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 16.110 9.301 20.230) 27.483 0.810 ( 15.888 9.173 20.226) 27.307 1.626 ( 29.347 16.943 40.260) 52.623 1.676 ( 7.884 4.552 -16.058) 18.459 1.731 ( 11.147 6.436 -18.580) 22.603 2.531 ( 2.950 1.703 8.317) 8.987 2.631 ( 10.239 5.912 7.926) 14.234 2.801 ( 2.170 1.253 -3.900) 4.635 2.935 ( 12.516 7.226 -3.122) 14.786 2.986 ( 1.071 0.619 3.682) 3.885 3.184 ( -1.873 -1.082 -4.126) 4.659 3.216 ( 1.630 0.941 2.836) 3.404 3.510 ( -5.515 -3.184 -5.087) 8.150 3.568 ( 4.035 2.330 -34.180) 34.496 3.768 ( -4.680 -2.702 0.355) 5.416 3.774 ( -3.564 -2.058 -3.992) 5.733 3.827 ( -5.834 -3.369 -4.009) 7.839 3.838 ( -8.524 -4.921 -1.398) 9.942 3.997 ( -5.809 -3.354 5.278) 8.535 4.026 ( -1.734 -1.001 3.273) 3.836 4.093 ( -7.305 -4.218 1.054) 8.501 4.112 ( -5.464 -3.155 0.862) 6.368 4.500 ( -9.434 -5.447 0.963) 10.937 4.532 ( -7.155 -4.131 0.165) 8.264 4.728 ( -0.582 -0.336 -8.556) 8.582 4.757 ( 0.951 0.549 -10.022) 10.082 5.314 ( -0.060 -0.035 28.008) 28.008 5.526 ( -3.440 -1.986 7.227) 8.247 5.531 ( -3.032 -1.751 9.048) 9.702 5.784 ( 2.873 1.659 -0.884) 3.433 5.800 ( 3.925 2.266 -3.830) 5.933 5.953 ( 5.956 3.439 1.241) 6.989 5.974 ( 1.804 1.042 -3.740) 4.281 6.158 ( 1.373 0.793 -3.380) 3.734 6.407 ( -1.111 -0.641 1.793) 2.205 6.418 ( -7.277 -4.201 6.891) 10.867 7.349 ( 4.748 2.741 8.979) 10.521 7.438 ( 5.914 3.414 8.199) 10.670 7.913 ( -4.728 -2.730 -4.837) 7.294 8.010 ( -1.015 -0.586 -14.132) 14.181 8.047 ( 3.962 2.287 0.874) 4.657 8.115 ( 3.585 2.070 -7.361) 8.445 8.271 ( 3.153 1.821 -9.149) 9.846 8.870 ( 27.909 16.113 -43.484) 54.124 9.528 ( -2.098 -1.211 8.084) 8.439 9.550 ( -0.204 -0.118 3.097) 3.106 9.619 ( -6.777 -3.913 4.392) 8.974 9.713 ( -0.362 -0.209 -0.530) 0.674 9.810 ( -1.458 -0.842 20.128) 20.198 9.837 ( -2.251 -1.300 20.245) 20.411 10.592 ( -9.344 -5.394 -6.052) 12.371 10.649 ( -4.691 -2.708 -6.396) 8.382 10.696 ( -3.153 -1.820 -1.513) 3.942 10.704 ( -3.146 -1.816 -8.619) 9.353 10.786 ( -0.869 -0.502 -5.487) 5.578 10.913 ( 0.641 0.370 -11.275) 11.299 11.213 ( -6.683 -3.859 0.944) 7.775 11.280 ( -2.974 -1.717 -0.911) 3.553 11.299 ( -0.763 -0.441 -1.223) 1.507 11.328 ( -0.612 -0.353 -0.717) 1.007 12.236 ( 1.375 0.794 1.875) 2.457 12.393 ( 0.220 0.127 -2.009) 2.025 12.661 ( -3.902 -2.253 7.049) 8.366 12.801 ( 5.157 2.977 2.332) 6.395 12.901 ( -1.076 -0.621 4.652) 4.815 12.990 ( 12.274 7.087 -3.500) 14.599 13.606 ( -6.949 -4.012 12.188) 14.592 13.874 ( -16.274 -9.396 -2.470) 18.954 14.258 ( 1.804 1.041 0.364) 2.114 14.264 ( -5.000 -2.887 0.081) 5.774 14.642 ( 4.143 2.392 0.688) 4.833 14.682 ( 3.140 1.813 -0.876) 3.731 14.879 ( 11.552 6.670 1.614) 13.437 15.245 ( 19.351 11.172 -21.737) 31.174 15.536 ( -8.274 -4.777 0.653) 9.576 15.622 ( -1.323 -0.764 -1.220) 1.955 15.666 ( -1.509 -0.871 -1.495) 2.296 15.668 ( -0.293 -0.169 -10.732) 10.737 16.501 ( -2.541 -1.467 2.353) 3.761 16.545 ( -1.126 -0.650 1.246) 1.800 16.612 ( 3.152 1.820 -0.514) 3.676 16.626 ( 2.036 1.175 -0.423) 2.388 17.659 ( -1.097 -0.633 0.869) 1.536 17.685 ( -0.500 -0.289 0.620) 0.847 17.711 ( 0.621 0.359 -0.284) 0.771 17.727 ( 1.266 0.731 -0.731) 1.634 17.918 ( 3.766 2.174 5.019) 6.641 18.084 ( 7.291 4.209 -2.813) 8.877 18.391 ( -22.990 -13.273 27.973) 38.564 18.759 ( -6.580 -3.799 -1.297) 7.708 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 19.669 11.356 12.664) 26.004 1.252 ( 20.263 11.699 10.162) 25.509 1.914 ( 12.109 6.991 -14.305) 20.004 2.046 ( 14.226 8.214 -19.880) 25.789 2.413 ( 33.410 19.289 24.064) 45.469 2.630 ( 5.004 2.889 7.024) 9.095 2.863 ( 3.655 2.110 -3.500) 5.483 2.899 ( 8.172 4.718 4.246) 10.347 3.027 ( 2.646 1.527 3.201) 4.425 3.112 ( -4.036 -2.330 -1.243) 4.823 3.273 ( 4.260 2.460 3.634) 6.116 3.280 ( 7.057 4.075 -2.538) 8.535 3.369 ( -2.393 -1.382 -0.227) 2.773 3.472 ( -13.066 -7.543 0.674) 15.102 3.493 ( -11.373 -6.566 2.298) 13.332 3.560 ( -11.377 -6.568 -1.327) 13.204 3.649 ( -7.444 -4.298 -2.665) 8.999 3.826 ( -9.903 -5.717 2.337) 11.671 3.846 ( 0.501 0.289 -5.890) 5.919 3.939 ( -7.017 -4.051 1.206) 8.192 4.023 ( -2.821 -1.629 -3.732) 4.954 4.038 ( 10.184 5.880 -19.482) 22.756 4.271 ( -6.698 -3.867 5.810) 9.673 4.336 ( -8.036 -4.639 2.283) 9.556 4.700 ( -1.352 -0.780 -11.616) 11.721 4.733 ( -2.363 -1.364 -14.455) 14.710 5.318 ( 0.708 0.409 21.760) 21.776 5.475 ( -1.495 -0.863 8.602) 8.773 5.524 ( 1.824 1.053 13.473) 13.637 5.818 ( -0.738 -0.426 -2.929) 3.050 5.833 ( -1.409 -0.813 -5.461) 5.698 5.968 ( 0.867 0.501 -5.085) 5.183 6.092 ( 1.432 0.826 0.982) 1.923 6.168 ( -1.764 -1.019 -0.932) 2.240 6.391 ( 2.790 1.611 0.799) 3.319 6.400 ( 1.233 0.712 0.489) 1.506 7.531 ( 10.572 6.104 5.776) 13.505 7.652 ( 11.774 6.798 2.171) 13.768 7.827 ( -2.214 -1.278 -2.535) 3.601 8.003 ( 0.555 0.320 -13.683) 13.698 8.182 ( 7.076 4.086 0.666) 8.198 8.201 ( 2.211 1.277 -1.986) 3.235 8.322 ( 2.343 1.353 2.302) 3.552 9.158 ( 0.735 0.424 -28.485) 28.497 9.390 ( -9.736 -5.621 7.139) 13.317 9.496 ( -2.533 -1.462 10.219) 10.630 9.527 ( -2.470 -1.426 -4.865) 5.639 9.696 ( -1.057 -0.610 -1.828) 2.198 9.698 ( -6.860 -3.961 16.443) 18.252 9.777 ( -3.705 -2.139 16.301) 16.853 10.361 ( -9.468 -5.467 -5.434) 12.209 10.537 ( -4.388 -2.533 -5.502) 7.479 10.580 ( -5.788 -3.342 1.527) 6.856 10.600 ( -5.058 -2.920 -7.375) 9.408 10.765 ( -1.454 -0.839 -4.880) 5.161 10.856 ( -4.556 -2.630 -5.599) 7.683 11.026 ( -7.927 -4.577 1.726) 9.315 11.199 ( -3.360 -1.940 -4.519) 5.956 11.276 ( -1.587 -0.916 -1.750) 2.534 11.312 ( -0.686 -0.396 -1.204) 1.441 12.267 ( 1.489 0.859 2.985) 3.445 12.438 ( 3.314 1.913 -1.991) 4.314 12.561 ( -4.460 -2.575 12.713) 13.717 12.772 ( -4.867 -2.810 9.518) 11.053 12.960 ( 7.314 4.223 -2.692) 8.864 13.212 ( 1.038 0.599 -11.629) 11.691 13.641 ( 1.883 1.087 2.167) 3.070 13.750 ( 11.012 6.358 -2.881) 13.038 14.160 ( -3.238 -1.870 3.016) 4.804 14.322 ( 3.695 2.134 -4.027) 5.867 14.731 ( 3.172 1.831 0.918) 3.776 14.768 ( 3.648 2.106 -0.357) 4.227 15.014 ( -2.258 -1.304 5.736) 6.301 15.337 ( -5.941 -3.430 0.630) 6.888 15.365 ( -3.327 -1.921 -1.207) 4.027 15.578 ( -2.683 -1.549 -1.919) 3.645 15.606 ( -3.403 -1.965 -1.396) 4.170 15.706 ( 1.001 0.578 -30.953) 30.975 16.478 ( 0.979 0.565 4.645) 4.781 16.547 ( 1.813 1.047 1.480) 2.564 16.689 ( 3.072 1.774 0.182) 3.552 16.741 ( 7.334 4.234 -1.805) 8.659 17.564 ( -10.903 -6.295 15.035) 19.610 17.633 ( -1.382 -0.798 1.041) 1.906 17.745 ( 1.899 1.096 1.110) 2.457 17.766 ( 2.059 1.189 -0.686) 2.474 17.921 ( -1.177 -0.680 13.248) 13.318 18.140 ( -0.267 -0.154 7.916) 7.922 18.235 ( 4.545 2.624 -3.958) 6.573 18.557 ( -9.608 -5.547 -3.805) 11.729 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 19.733 11.393 8.063) 24.170 1.728 ( 19.254 11.116 5.038) 22.796 2.225 ( 13.589 7.846 -10.726) 19.007 2.380 ( 13.548 7.822 -19.656) 25.121 2.715 ( -0.426 -0.246 3.774) 3.806 2.888 ( -3.294 -1.902 -3.838) 5.403 2.899 ( -6.046 -3.490 0.492) 6.998 2.953 ( -2.480 -1.432 -3.206) 4.299 3.035 ( -3.747 -2.163 3.874) 5.807 3.113 ( -11.332 -6.542 2.400) 13.303 3.136 ( 2.966 1.713 1.879) 3.907 3.165 ( 5.077 2.931 5.051) 7.739 3.273 ( -9.741 -5.624 -2.043) 11.432 3.329 ( -8.534 -4.927 -3.440) 10.438 3.381 ( 9.682 5.590 6.152) 12.760 3.470 ( 7.435 4.293 6.105) 10.535 3.593 ( -6.887 -3.976 4.336) 9.057 3.622 ( -3.570 -2.061 4.546) 6.137 3.793 ( -4.108 -2.371 4.376) 6.454 3.794 ( -7.656 -4.420 -3.104) 9.370 3.974 ( 5.979 3.452 4.741) 8.375 4.087 ( -7.033 -4.060 7.756) 11.229 4.316 ( 10.752 6.208 0.105) 12.416 4.483 ( 14.944 8.628 -18.002) 24.936 4.649 ( -3.638 -2.100 -8.100) 9.125 4.706 ( 3.698 2.135 -13.892) 14.534 5.367 ( 3.731 2.154 13.453) 14.126 5.439 ( -1.880 -1.085 3.446) 4.072 5.575 ( 1.530 0.884 10.421) 10.570 5.720 ( -7.373 -4.257 -0.874) 8.559 5.734 ( -6.631 -3.828 -4.449) 8.855 5.985 ( -1.379 -0.796 -4.317) 4.601 6.054 ( -7.282 -4.204 1.165) 8.488 6.060 ( -1.327 -0.766 -1.190) 1.940 6.463 ( 3.260 1.882 0.718) 3.832 6.480 ( 3.628 2.095 -0.413) 4.209 7.812 ( 0.941 0.543 2.442) 2.673 7.838 ( 14.675 8.473 0.196) 16.946 7.970 ( 14.053 8.114 -4.186) 16.758 8.035 ( 1.676 0.967 -7.919) 8.152 8.168 ( -3.619 -2.090 5.298) 6.748 8.361 ( 7.183 4.147 -0.886) 8.341 8.440 ( 6.640 3.834 2.925) 8.207 9.042 ( -8.818 -5.091 -15.911) 18.890 9.148 ( -9.779 -5.646 5.480) 12.551 9.416 ( -6.326 -3.652 -9.128) 11.691 9.443 ( -2.749 -1.587 10.378) 10.852 9.527 ( -5.983 -3.455 15.489) 16.960 9.651 ( -3.119 -1.801 -3.627) 5.112 9.662 ( -5.411 -3.124 14.707) 15.979 10.182 ( -4.877 -2.816 -7.957) 9.749 10.445 ( -3.129 -1.806 -8.340) 9.089 10.465 ( -3.206 -1.851 4.694) 5.978 10.490 ( -3.828 -2.210 -2.000) 4.851 10.675 ( -6.248 -3.607 -0.793) 7.258 10.729 ( -5.575 -3.219 -1.837) 6.694 10.894 ( -2.669 -1.541 -0.313) 3.098 11.129 ( -2.401 -1.386 -6.817) 7.360 11.229 ( -2.072 -1.196 -0.882) 2.550 11.298 ( -0.486 -0.281 -1.874) 1.956 12.309 ( 1.943 1.122 5.342) 5.794 12.462 ( -3.481 -2.010 12.276) 12.917 12.530 ( 3.946 2.278 -3.166) 5.548 12.726 ( 0.325 0.187 8.096) 8.105 13.025 ( -4.894 -2.826 -6.621) 8.705 13.185 ( 3.870 2.235 -12.609) 13.377 13.871 ( 11.843 6.838 0.918) 13.706 13.961 ( 5.867 3.387 -2.050) 7.078 14.126 ( 0.555 0.321 4.464) 4.510 14.432 ( 5.092 2.940 -8.544) 10.371 14.789 ( 0.054 0.031 1.987) 1.988 14.825 ( -8.724 -5.037 8.131) 12.946 14.845 ( 2.622 1.514 -0.691) 3.105 15.256 ( -2.758 -1.593 0.937) 3.320 15.265 ( -3.513 -2.028 -1.646) 4.377 15.507 ( -3.176 -1.833 -7.276) 8.147 15.516 ( -3.771 -2.177 -0.751) 4.418 15.659 ( -4.127 -2.383 -23.867) 24.338 16.541 ( 3.894 2.248 9.069) 10.123 16.615 ( 3.154 1.821 2.442) 4.385 16.762 ( 2.960 1.709 2.181) 4.055 16.950 ( 9.938 5.738 -3.680) 12.052 17.266 ( -12.265 -7.081 22.148) 26.289 17.573 ( -4.142 -2.392 -0.179) 4.787 17.791 ( 1.840 1.062 1.388) 2.538 17.824 ( 2.703 1.560 -0.562) 3.171 17.950 ( 2.646 1.527 4.353) 5.318 18.150 ( -0.160 -0.093 3.168) 3.174 18.279 ( -2.014 -1.163 -5.667) 6.126 18.350 ( -5.624 -3.247 -3.432) 7.346 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 14.893 8.598 3.168) 17.486 2.179 ( 18.949 10.940 4.815) 22.405 2.496 ( -1.828 -1.055 -1.120) 2.389 2.563 ( 1.503 0.867 -3.032) 3.493 2.619 ( -17.165 -9.910 2.147) 19.937 2.665 ( 8.586 4.957 -17.466) 20.084 2.756 ( -2.827 -1.632 -0.125) 3.266 2.823 ( -2.396 -1.384 -6.005) 6.612 2.930 ( -10.454 -6.035 -5.384) 13.217 2.961 ( -5.108 -2.949 -7.718) 9.714 3.074 ( 0.736 0.425 1.197) 1.468 3.094 ( -3.031 -1.750 -0.739) 3.577 3.273 ( 3.714 2.144 1.059) 4.417 3.274 ( 1.589 0.918 1.191) 2.188 3.412 ( -7.160 -4.134 3.768) 9.086 3.446 ( -0.419 -0.242 1.167) 1.263 3.573 ( -4.736 -2.734 0.670) 5.510 3.621 ( -3.719 -2.147 -2.151) 4.803 3.766 ( 3.848 2.222 15.032) 15.675 3.916 ( 17.098 9.872 6.909) 20.917 3.950 ( -4.104 -2.369 15.615) 16.319 4.091 ( 5.163 2.981 6.990) 9.188 4.406 ( -11.598 -6.696 -1.580) 13.485 4.581 ( -0.224 -0.129 -10.302) 10.306 4.804 ( 20.993 12.120 -0.308) 24.242 5.069 ( 18.872 10.896 -12.632) 25.188 5.272 ( -15.230 -8.793 -2.751) 17.800 5.454 ( -9.038 -5.218 -5.382) 11.742 5.505 ( 2.707 1.563 3.519) 4.707 5.577 ( -1.685 -0.973 2.499) 3.167 5.621 ( -1.839 -1.062 7.854) 8.136 5.870 ( -6.293 -3.634 5.040) 8.844 5.906 ( -2.854 -1.648 -3.216) 4.605 6.071 ( 0.745 0.430 -4.053) 4.144 6.524 ( 1.475 0.851 1.009) 1.979 6.541 ( 1.349 0.779 -0.305) 1.588 7.864 ( 2.845 1.643 7.082) 7.807 8.013 ( -3.505 -2.024 5.550) 6.869 8.128 ( 0.677 0.391 -1.517) 1.706 8.178 ( 11.306 6.527 -4.852) 13.927 8.269 ( 10.438 6.026 -8.646) 14.833 8.457 ( -1.222 -0.706 -6.358) 6.512 8.587 ( 4.528 2.614 3.663) 6.384 8.811 ( -8.050 -4.647 -6.163) 11.152 8.959 ( -5.211 -3.009 4.005) 7.228 9.284 ( -3.362 -1.941 -9.442) 10.209 9.341 ( -3.523 -2.034 7.974) 8.952 9.481 ( 0.751 0.433 13.440) 13.468 9.548 ( -3.694 -2.133 17.639) 18.147 9.561 ( -3.189 -1.841 -3.636) 5.175 10.127 ( -0.476 -0.275 -11.393) 11.406 10.396 ( -1.069 -0.617 -10.640) 10.711 10.428 ( -1.175 -0.679 1.466) 1.998 10.440 ( 1.132 0.654 6.074) 6.213 10.524 ( -5.285 -3.051 1.933) 6.401 10.616 ( -3.128 -1.806 1.092) 3.774 10.864 ( -0.474 -0.274 -1.905) 1.982 11.090 ( -0.818 -0.472 -8.809) 8.860 11.192 ( -0.866 -0.500 0.959) 1.385 11.290 ( -0.144 -0.083 -2.223) 2.229 12.354 ( 1.777 1.026 6.835) 7.136 12.398 ( -2.092 -1.208 9.292) 9.600 12.607 ( 2.133 1.231 -4.194) 4.864 12.749 ( 0.899 0.519 8.842) 8.902 12.907 ( -3.234 -1.867 -7.779) 8.629 13.273 ( 2.108 1.217 -12.368) 12.605 14.040 ( 1.355 0.782 -0.180) 1.575 14.095 ( 5.857 3.382 -1.955) 7.040 14.168 ( 2.008 1.159 3.754) 4.412 14.526 ( 2.197 1.269 -9.185) 9.529 14.594 ( -6.470 -3.736 11.655) 13.844 14.833 ( 0.947 0.547 2.169) 2.429 14.883 ( 0.610 0.352 -0.912) 1.152 15.191 ( -2.015 -1.163 1.066) 2.559 15.238 ( 1.016 0.586 -2.720) 2.962 15.427 ( -3.170 -1.830 -21.203) 21.516 15.448 ( -1.625 -0.938 -0.002) 1.876 15.568 ( -2.347 -1.355 -10.767) 11.103 16.632 ( 2.740 1.582 12.612) 13.003 16.672 ( 1.334 0.770 2.975) 3.351 16.838 ( 3.796 2.192 9.527) 10.487 17.015 ( -8.300 -4.792 15.033) 17.828 17.197 ( 10.379 5.993 -4.162) 12.687 17.425 ( -8.172 -4.718 -2.739) 9.826 17.824 ( 0.763 0.440 1.331) 1.596 17.883 ( 1.790 1.034 -0.990) 2.292 18.015 ( 2.220 1.282 1.568) 3.005 18.127 ( -1.283 -0.741 2.748) 3.122 18.170 ( -3.394 -1.960 -3.810) 5.466 18.310 ( -0.496 -0.286 -3.810) 3.853 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 10.348 17.923 14.590) 25.321 1.131 ( 11.744 20.342 12.702) 26.703 1.827 ( 5.865 10.158 -15.553) 19.480 1.961 ( 8.328 14.425 -19.367) 25.544 2.204 ( 19.939 34.536 27.884) 48.661 2.585 ( 2.171 3.760 7.796) 8.924 2.839 ( 6.685 11.578 6.105) 14.697 2.843 ( 1.506 2.608 -4.360) 5.298 3.012 ( 1.079 1.868 3.342) 3.978 3.143 ( -1.600 -2.772 -2.199) 3.883 3.195 ( 8.650 14.982 -1.769) 17.390 3.254 ( 1.996 3.457 3.289) 5.172 3.398 ( -3.948 -6.838 -2.796) 8.376 3.550 ( -5.586 -9.676 -2.526) 11.454 3.576 ( -8.731 -15.122 1.473) 17.523 3.654 ( -5.833 -10.103 -1.876) 11.815 3.657 ( -4.545 -7.872 -0.718) 9.118 3.858 ( 3.720 6.444 -21.017) 22.295 3.923 ( -3.409 -5.905 -2.769) 7.359 3.929 ( -3.067 -5.312 3.198) 6.917 3.987 ( -3.859 -6.684 0.938) 7.775 4.050 ( 0.737 1.276 -5.169) 5.375 4.351 ( -6.163 -10.674 2.867) 12.654 4.352 ( -4.742 -8.213 3.655) 10.164 4.722 ( -0.748 -1.296 -13.157) 13.242 4.755 ( -0.055 -0.095 -13.218) 13.219 5.314 ( 0.081 0.140 23.652) 23.653 5.473 ( -0.900 -1.559 10.920) 11.067 5.523 ( 0.094 0.163 12.046) 12.047 5.787 ( 0.555 0.962 -2.614) 2.841 5.867 ( 0.155 0.269 -5.189) 5.198 5.974 ( 0.338 0.585 -5.502) 5.543 6.075 ( 2.944 5.100 1.145) 5.999 6.190 ( 1.092 1.891 -2.103) 3.031 6.364 ( -0.496 -0.858 2.201) 2.414 6.387 ( -0.503 -0.872 1.016) 1.430 7.469 ( 5.243 9.082 6.883) 12.543 7.579 ( 5.808 10.060 4.019) 12.292 7.847 ( -1.601 -2.774 -3.740) 4.924 8.000 ( -0.020 -0.035 -14.442) 14.442 8.137 ( 3.696 6.402 0.712) 7.427 8.199 ( 3.267 5.658 -3.482) 7.404 8.296 ( -0.029 -0.050 0.398) 0.402 9.134 ( 2.900 5.023 -32.909) 33.416 9.461 ( -5.170 -8.955 5.589) 11.755 9.493 ( -1.349 -2.337 10.917) 11.246 9.544 ( -1.363 -2.361 -2.651) 3.803 9.698 ( -0.797 -1.381 -0.856) 1.810 9.763 ( -2.969 -5.143 16.968) 17.977 9.781 ( -1.696 -2.937 16.714) 17.055 10.437 ( -5.310 -9.197 -5.268) 11.855 10.540 ( -3.683 -6.380 -3.712) 8.249 10.629 ( -2.927 -5.069 -9.682) 11.313 10.634 ( -2.697 -4.671 1.844) 5.700 10.728 ( -2.033 -3.520 -6.072) 7.307 10.920 ( -0.434 -0.752 -7.999) 8.046 11.090 ( -3.917 -6.784 1.718) 8.020 11.248 ( -1.350 -2.338 -6.300) 6.854 11.261 ( -1.316 -2.279 0.994) 2.813 11.310 ( -0.847 -1.468 -0.837) 1.890 12.252 ( 0.549 0.950 2.347) 2.591 12.430 ( 1.664 2.883 -1.490) 3.647 12.615 ( -0.636 -1.101 8.034) 8.134 12.732 ( -3.772 -6.533 13.702) 15.641 12.984 ( 2.330 4.035 -6.272) 7.813 13.146 ( 3.965 6.868 -3.146) 8.531 13.624 ( -2.489 -4.312 -0.117) 4.980 13.733 ( 5.893 10.207 -2.414) 12.031 14.175 ( -2.493 -4.317 1.858) 5.320 14.282 ( 0.731 1.265 -2.163) 2.610 14.705 ( 2.604 4.510 1.619) 5.454 14.777 ( 2.697 4.671 -1.194) 5.524 15.007 ( 1.479 2.562 4.613) 5.480 15.340 ( -3.164 -5.480 0.081) 6.328 15.431 ( -1.959 -3.393 -4.109) 5.677 15.568 ( -1.923 -3.331 0.797) 3.929 15.638 ( -1.475 -2.554 -1.887) 3.501 15.693 ( 1.192 2.065 -30.274) 30.367 16.463 ( -0.342 -0.593 3.560) 3.625 16.595 ( 1.391 2.410 -1.652) 3.236 16.599 ( 1.240 2.147 3.317) 4.141 16.724 ( 3.493 6.050 -1.591) 7.165 17.612 ( -3.882 -6.724 7.574) 10.847 17.657 ( -1.720 -2.980 3.148) 4.663 17.718 ( 1.084 1.878 0.760) 2.298 17.764 ( 1.323 2.292 -0.973) 2.820 17.928 ( -1.438 -2.490 14.765) 15.043 18.136 ( -1.175 -2.036 9.572) 9.856 18.222 ( 2.576 4.461 0.014) 5.151 18.618 ( -5.312 -9.201 -3.216) 11.100 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 15.537 13.773 9.935) 23.018 1.577 ( 14.943 17.972 7.556) 24.564 2.075 ( 10.568 8.573 -12.886) 18.741 2.274 ( 10.287 12.797 -20.109) 25.961 2.677 ( 3.832 2.038 5.867) 7.298 2.885 ( 11.424 14.794 6.463) 19.777 2.890 ( 4.112 4.254 -1.633) 6.138 2.976 ( -0.777 0.823 -0.365) 1.189 3.045 ( -0.760 -1.550 2.131) 2.743 3.087 ( 0.049 1.193 2.187) 2.492 3.160 ( -5.566 -8.220 4.722) 10.993 3.221 ( -11.144 -14.618 2.971) 18.620 3.330 ( -1.827 -3.976 1.636) 4.671 3.353 ( -1.380 -1.036 2.681) 3.188 3.402 ( -7.839 -10.081 -3.579) 13.262 3.424 ( 2.074 3.351 1.214) 4.124 3.595 ( -0.287 -2.437 2.790) 3.716 3.718 ( -8.225 -4.776 3.528) 10.144 3.808 ( 0.776 -1.055 3.147) 3.409 3.868 ( -5.521 -4.632 -1.606) 7.384 3.957 ( -1.544 -1.310 -1.162) 2.334 4.124 ( -3.793 -4.485 4.037) 7.127 4.196 ( 6.597 0.886 -0.050) 6.657 4.387 ( 10.597 15.669 -14.363) 23.751 4.691 ( -1.911 0.067 -14.513) 14.638 4.750 ( -1.777 2.967 -13.441) 13.878 5.335 ( 1.842 1.451 16.437) 16.603 5.446 ( -0.630 -1.810 9.875) 10.059 5.543 ( 1.594 0.326 12.273) 12.380 5.783 ( -2.936 -0.815 -4.322) 5.288 5.824 ( -3.816 -1.718 -5.204) 6.678 5.974 ( 0.239 -0.905 -4.624) 4.718 6.102 ( -3.785 0.306 1.358) 4.033 6.179 ( -5.890 1.491 -0.693) 6.116 6.369 ( 4.110 -3.269 1.072) 5.360 6.407 ( 4.090 -1.512 -0.308) 4.371 7.717 ( 10.060 11.564 2.502) 15.530 7.794 ( 2.847 1.820 0.355) 3.397 7.867 ( 7.709 10.349 -1.717) 13.018 8.017 ( 1.387 1.141 -10.925) 11.072 8.233 ( -4.284 0.318 5.480) 6.963 8.307 ( 6.098 7.477 0.976) 9.697 8.362 ( 6.738 4.522 0.648) 8.141 9.092 ( -4.548 -6.911 -17.173) 19.062 9.249 ( -8.113 -7.696 3.101) 11.605 9.434 ( -3.758 -5.457 1.428) 6.779 9.457 ( -1.698 -4.617 3.852) 6.248 9.602 ( -6.411 -5.668 10.874) 13.837 9.664 ( -2.115 -3.229 1.633) 4.191 9.700 ( -3.222 -4.770 12.011) 13.319 10.250 ( -5.988 -4.676 -6.383) 9.923 10.431 ( -1.263 -5.513 -0.897) 5.726 10.514 ( -3.928 -4.084 -9.112) 10.730 10.528 ( -3.439 -3.487 4.612) 6.727 10.659 ( -1.461 -4.812 -5.207) 7.239 10.865 ( -5.133 -0.084 -3.522) 6.226 10.973 ( -4.979 0.199 0.730) 5.037 11.169 ( -4.101 -1.596 -4.872) 6.566 11.218 ( -0.412 -4.262 -1.785) 4.639 11.276 ( 0.268 -3.503 -1.618) 3.868 12.286 ( 1.892 1.396 4.712) 5.266 12.471 ( -0.198 -0.136 5.809) 5.814 12.578 ( -3.176 4.378 5.574) 7.767 12.687 ( 2.788 -2.856 6.463) 7.596 13.045 ( 1.003 1.087 -6.346) 6.516 13.131 ( -1.860 -6.598 -11.006) 12.966 13.717 ( 9.603 7.602 5.034) 13.242 14.007 ( 4.102 15.104 -6.811) 17.069 14.116 ( 0.333 -1.360 3.179) 3.473 14.335 ( 5.288 -0.143 -5.757) 7.819 14.801 ( 1.890 4.923 1.326) 5.438 14.856 ( 0.653 4.875 -0.736) 4.974 14.909 ( -7.152 -8.358 7.619) 13.381 15.231 ( -1.476 -5.532 1.141) 5.838 15.339 ( -4.427 -1.943 -2.277) 5.344 15.500 ( -1.185 -4.550 -0.262) 4.709 15.564 ( -3.293 -2.866 -2.384) 4.974 15.677 ( -2.198 -3.895 -28.862) 29.207 16.492 ( 2.736 1.548 6.174) 6.929 16.627 ( 0.147 5.065 3.587) 6.209 16.709 ( 5.339 2.105 0.167) 5.741 16.874 ( 5.732 7.136 -2.991) 9.629 17.357 ( -9.435 -12.616 22.962) 27.847 17.607 ( -2.354 -2.277 0.434) 3.303 17.771 ( 2.165 2.272 0.892) 3.263 17.814 ( 1.330 2.814 -0.812) 3.217 17.920 ( 1.730 0.828 6.782) 7.048 18.144 ( 0.580 0.225 3.315) 3.373 18.294 ( 0.271 1.730 -4.525) 4.852 18.416 ( -6.462 -7.092 -3.988) 10.390 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 17.966 9.652 6.234) 21.326 2.008 ( 14.241 14.153 4.882) 20.663 2.359 ( 12.499 5.139 -9.163) 16.328 2.573 ( 9.380 9.783 -18.520) 22.950 2.652 ( -8.366 -5.364 1.963) 10.130 2.760 ( -10.986 -12.184 1.399) 16.465 2.784 ( -5.456 -7.117 0.724) 8.997 2.870 ( -4.576 -4.110 -2.966) 6.828 2.953 ( -4.060 -7.908 -3.966) 9.734 3.005 ( -0.089 -0.379 -0.438) 0.586 3.072 ( -4.745 -6.737 -2.681) 8.665 3.163 ( -4.827 -3.107 -2.585) 6.296 3.212 ( 1.761 -0.802 -0.615) 2.030 3.243 ( 1.767 -1.218 -0.449) 2.193 3.423 ( -2.587 -6.467 4.433) 8.256 3.500 ( -6.414 -5.182 2.965) 8.763 3.587 ( 0.095 -0.979 1.385) 1.698 3.666 ( -4.223 -3.011 -1.594) 5.426 3.740 ( 7.236 7.337 10.115) 14.440 3.765 ( 8.281 9.837 8.645) 15.495 3.991 ( -3.104 -2.849 14.517) 15.116 4.049 ( 2.873 1.497 10.293) 10.790 4.485 ( 9.033 9.158 -5.533) 14.002 4.606 ( -5.434 2.415 -9.989) 11.625 4.731 ( 2.738 11.722 -6.760) 13.806 4.906 ( 15.083 16.463 -14.322) 26.526 5.387 ( -1.413 -1.911 2.835) 3.700 5.439 ( 3.342 2.315 7.593) 8.613 5.560 ( -1.528 -1.801 6.619) 7.028 5.645 ( -7.746 -1.570 1.492) 8.044 5.692 ( -9.131 -1.093 -3.013) 9.677 5.949 ( -2.807 -2.612 -4.779) 6.127 5.981 ( -8.280 -2.163 1.899) 8.766 6.061 ( -3.128 -0.939 -1.265) 3.502 6.425 ( 5.972 -5.164 1.235) 7.991 6.467 ( 5.100 -4.020 -0.582) 6.519 7.836 ( 2.231 1.939 5.682) 6.405 8.022 ( 6.672 4.657 -1.445) 8.264 8.073 ( 5.505 6.651 -3.153) 9.191 8.134 ( -2.247 -0.713 5.542) 6.022 8.181 ( 9.026 11.049 -7.384) 16.065 8.484 ( 2.858 7.537 -1.486) 8.197 8.540 ( 5.816 6.560 1.353) 8.870 8.892 ( -7.444 -8.431 -9.467) 14.700 9.029 ( -7.897 -6.081 2.112) 10.188 9.268 ( -3.026 -9.317 -6.275) 11.633 9.384 ( -4.031 -5.209 4.891) 8.204 9.455 ( -1.297 -4.338 12.792) 13.569 9.567 ( -3.211 -4.888 8.365) 10.207 9.589 ( -3.106 -4.780 6.317) 8.508 10.156 ( -2.372 0.484 -9.871) 10.163 10.384 ( 0.379 -2.954 -5.310) 6.088 10.433 ( -1.529 -0.905 -1.853) 2.567 10.458 ( -1.395 -1.344 5.915) 6.224 10.573 ( -3.950 -1.737 -2.622) 5.049 10.755 ( -8.101 2.889 -0.212) 8.603 10.908 ( -3.717 1.944 -0.915) 4.293 11.093 ( -1.581 -2.450 -6.744) 7.348 11.166 ( 0.228 -4.772 -0.205) 4.782 11.256 ( 1.760 -3.963 -2.410) 4.961 12.339 ( 1.834 1.917 6.866) 7.361 12.432 ( -2.447 -0.158 9.146) 9.470 12.615 ( 0.270 4.733 -2.379) 5.304 12.715 ( 2.147 -1.024 6.908) 7.306 12.951 ( -4.490 -3.682 -7.920) 9.821 13.154 ( 6.509 -5.596 -9.929) 13.125 13.958 ( 7.521 5.051 3.426) 9.686 14.098 ( 1.667 2.352 3.079) 4.218 14.201 ( -0.401 9.415 -5.093) 10.712 14.465 ( 6.748 1.535 -8.909) 11.281 14.671 ( -7.938 -7.506 9.424) 14.428 14.859 ( -1.654 4.383 1.131) 4.819 14.911 ( 0.145 4.271 -0.488) 4.302 15.173 ( 1.185 -3.965 -0.623) 4.185 15.251 ( -2.858 -1.332 -2.394) 3.959 15.434 ( -1.314 -4.029 -5.322) 6.803 15.474 ( -3.308 -2.864 -5.788) 7.256 15.569 ( -2.408 -6.219 -17.608) 18.829 16.570 ( 3.692 1.111 10.095) 10.806 16.693 ( 1.570 4.427 6.426) 7.960 16.807 ( 2.181 3.262 2.184) 4.491 17.060 ( 1.407 -1.826 7.928) 8.257 17.099 ( 0.232 -2.195 8.277) 8.566 17.500 ( -5.709 -4.860 -1.899) 7.734 17.827 ( 0.823 2.623 1.044) 2.941 17.871 ( 1.747 2.868 -0.788) 3.449 17.978 ( 3.018 1.132 2.578) 4.127 18.135 ( -0.751 -1.297 2.171) 2.638 18.215 ( -4.743 -4.143 -4.101) 7.515 18.328 ( -1.319 0.197 -3.657) 3.892 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 0.019 -0.034 2.967) 2.967 2.347 ( 1.455 -2.520 4.562) 5.411 2.372 ( 1.733 -3.002 4.323) 5.541 2.469 ( -1.459 2.527 2.515) 3.852 2.566 ( 2.021 -3.501 -3.962) 5.660 2.698 ( 2.452 -4.246 -1.618) 5.163 2.733 ( 0.224 -0.389 -10.666) 10.675 2.771 ( 1.598 -2.768 -10.495) 10.971 2.861 ( -0.997 1.727 -10.976) 11.155 2.938 ( -0.904 1.566 -8.318) 8.512 3.040 ( 1.986 -3.440 0.925) 4.079 3.086 ( 0.105 -0.182 -2.615) 2.624 3.253 ( 1.494 -2.588 3.300) 4.452 3.300 ( 0.212 -0.366 1.455) 1.515 3.307 ( 2.242 -3.884 4.934) 6.668 3.454 ( 0.442 -0.766 -1.962) 2.152 3.487 ( 2.066 -3.579 0.561) 4.171 3.563 ( 1.741 -3.015 -1.948) 3.990 3.819 ( -1.085 1.879 18.503) 18.630 3.924 ( -0.259 0.449 15.149) 15.157 4.036 ( -0.424 0.735 9.812) 9.848 4.261 ( -3.923 6.795 -1.040) 7.915 4.304 ( -2.092 3.624 3.261) 5.305 4.627 ( -2.427 4.203 -10.439) 11.512 5.114 ( -3.174 5.498 -0.917) 6.414 5.117 ( -2.684 4.649 -2.259) 5.824 5.317 ( -3.134 5.428 -7.211) 9.555 5.359 ( -2.290 3.966 -9.686) 10.714 5.547 ( 2.439 -4.224 8.204) 9.545 5.555 ( -1.097 1.901 2.546) 3.361 5.625 ( -2.437 4.222 0.696) 4.924 5.837 ( -0.496 0.859 5.300) 5.392 5.894 ( -0.127 0.221 -2.614) 2.627 6.047 ( 1.559 -2.700 -3.206) 4.471 6.454 ( 4.024 -6.970 1.223) 8.141 6.493 ( 3.366 -5.830 -0.506) 6.751 7.889 ( -0.196 0.340 9.274) 9.282 8.004 ( -0.919 1.592 6.825) 7.069 8.121 ( 0.614 -1.063 -0.763) 1.445 8.266 ( -0.911 1.578 -5.903) 6.178 8.420 ( -2.581 4.470 -8.470) 9.919 8.468 ( -2.863 4.959 -10.681) 12.119 8.650 ( -1.981 3.431 2.579) 4.728 8.754 ( 0.144 -0.250 -2.047) 2.067 8.902 ( 1.210 -2.096 3.039) 3.885 9.195 ( 3.553 -6.155 -7.481) 10.319 9.292 ( 1.680 -2.909 5.936) 6.820 9.427 ( 3.172 -5.495 3.856) 7.425 9.511 ( 0.580 -1.004 20.172) 20.206 9.520 ( 1.206 -2.089 3.285) 4.076 10.145 ( -1.064 1.843 -11.777) 11.967 10.369 ( 1.132 -1.961 -11.813) 12.028 10.427 ( 1.017 -1.762 10.422) 10.619 10.446 ( -1.387 2.403 1.273) 3.052 10.519 ( -2.039 3.531 -1.091) 4.221 10.681 ( -3.771 6.531 0.972) 7.604 10.884 ( -1.180 2.044 -1.613) 2.858 11.067 ( 1.003 -1.737 -8.501) 8.734 11.142 ( 2.457 -4.255 1.410) 5.112 11.252 ( 2.150 -3.724 -2.549) 4.999 12.378 ( -0.098 0.170 10.175) 10.177 12.398 ( -1.434 2.483 5.339) 6.060 12.648 ( -1.470 2.546 -4.183) 5.113 12.731 ( 1.267 -2.195 8.306) 8.684 12.886 ( 0.093 -0.160 -8.043) 8.046 13.185 ( 4.948 -8.571 -9.660) 13.829 14.038 ( -0.232 0.402 1.789) 1.848 14.174 ( 0.455 -0.789 4.996) 5.078 14.232 ( -4.196 7.267 -6.667) 10.717 14.537 ( 0.920 -1.594 11.036) 11.188 14.545 ( -0.226 0.392 -9.230) 9.241 14.857 ( -1.667 2.887 1.191) 3.540 14.937 ( -2.158 3.737 -0.276) 4.324 15.161 ( 0.891 -1.543 1.106) 2.097 15.247 ( 0.079 -0.136 -1.978) 1.985 15.373 ( 1.741 -3.015 -24.639) 24.884 15.422 ( 0.844 -1.462 -0.156) 1.696 15.514 ( 2.127 -3.685 -6.855) 8.068 16.614 ( 0.682 -1.181 11.027) 11.111 16.753 ( -2.618 4.535 6.533) 8.373 16.852 ( 1.090 -1.887 17.143) 17.281 16.923 ( 1.169 -2.024 6.485) 6.893 17.309 ( -8.596 -6.379 -4.141) 11.478 17.309 ( 9.675 4.511 -4.034) 11.412 17.848 ( -1.097 1.900 1.112) 2.460 17.911 ( -0.906 1.570 -1.273) 2.215 18.022 ( 0.430 -0.745 1.165) 1.449 18.116 ( 0.113 -0.196 3.132) 3.140 18.138 ( 0.683 -1.184 -3.075) 3.365 18.315 ( -0.404 0.700 -4.097) 4.176 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 8.572 14.847 8.105) 18.963 1.954 ( 10.298 17.836 5.614) 21.347 2.262 ( 5.342 9.253 -10.558) 15.020 2.539 ( 7.105 12.306 -19.390) 24.039 2.693 ( -1.739 -3.012 2.843) 4.492 2.792 ( -6.098 -10.562 1.138) 12.249 2.794 ( -7.982 -13.826 1.749) 16.060 2.913 ( -5.208 -9.020 -1.088) 10.472 2.926 ( -3.012 -5.217 -5.231) 7.979 3.007 ( -0.520 -0.901 -2.000) 2.254 3.078 ( -3.594 -6.224 0.797) 7.231 3.170 ( -0.084 -0.145 -0.802) 0.819 3.211 ( -1.283 -2.223 -1.562) 3.004 3.217 ( -3.904 -6.762 -3.796) 8.682 3.409 ( -3.256 -5.639 4.477) 7.902 3.539 ( -5.561 -9.632 4.095) 11.852 3.574 ( 1.236 2.141 -0.014) 2.472 3.685 ( 12.920 22.379 11.476) 28.275 3.706 ( -5.762 -9.980 -3.441) 12.027 3.760 ( 0.384 0.666 6.903) 6.945 4.013 ( 1.594 2.761 13.650) 14.018 4.017 ( -2.219 -3.843 13.936) 14.625 4.432 ( 10.481 18.154 -3.510) 21.254 4.699 ( 0.014 0.024 -15.800) 15.800 4.775 ( 7.612 13.184 -13.087) 20.076 4.867 ( 8.388 14.529 -13.134) 21.306 5.384 ( 1.799 3.116 10.022) 10.648 5.393 ( -1.795 -3.109 11.124) 11.690 5.556 ( 0.998 1.729 9.002) 9.221 5.757 ( -2.423 -4.197 -2.483) 5.445 5.773 ( -1.065 -1.845 -5.959) 6.328 5.924 ( -1.978 -3.427 -4.753) 6.185 6.078 ( -2.415 -4.182 2.397) 5.391 6.178 ( -2.107 -3.650 -1.244) 4.395 6.278 ( -2.137 -3.702 2.035) 4.734 6.348 ( -1.475 -2.556 -0.793) 3.056 7.826 ( 1.364 2.362 5.303) 5.964 7.973 ( 6.354 11.006 -1.436) 12.790 8.061 ( 2.606 4.513 -5.877) 7.855 8.136 ( 6.489 11.240 -1.973) 13.127 8.190 ( -0.424 -0.735 5.547) 5.611 8.483 ( 5.444 9.430 0.883) 10.925 8.533 ( 6.143 10.641 -0.829) 12.315 8.909 ( -5.716 -9.901 -9.661) 14.968 9.078 ( -5.037 -8.725 -0.790) 10.106 9.249 ( -6.231 -10.792 -6.578) 14.091 9.368 ( -3.302 -5.720 5.071) 8.327 9.458 ( -4.150 -7.189 12.385) 14.909 9.570 ( -3.170 -5.491 4.293) 7.657 9.585 ( -3.344 -5.792 11.041) 12.909 10.192 ( -0.542 -0.939 -9.185) 9.249 10.354 ( -1.263 -2.188 -3.850) 4.605 10.452 ( -0.376 -0.652 -6.412) 6.456 10.453 ( -1.853 -3.209 9.771) 10.449 10.607 ( -0.453 -0.784 -5.029) 5.110 10.858 ( -0.146 -0.253 -1.545) 1.572 10.985 ( -0.157 -0.273 -0.776) 0.837 11.100 ( -3.076 -5.327 1.106) 6.250 11.142 ( -1.560 -2.701 -7.383) 8.014 11.172 ( -3.072 -5.320 -1.359) 6.292 12.330 ( 1.537 2.663 6.966) 7.615 12.464 ( 0.006 0.011 8.376) 8.376 12.646 ( 0.597 1.034 7.939) 8.028 12.690 ( 1.587 2.748 -3.709) 4.882 12.982 ( -3.331 -5.769 -9.173) 11.337 13.030 ( -1.521 -2.634 -6.471) 7.150 13.916 ( 5.819 10.078 5.875) 13.036 14.090 ( -0.029 -0.050 3.601) 3.601 14.315 ( 6.614 11.455 -10.639) 16.975 14.351 ( 1.652 2.862 -6.798) 7.559 14.707 ( -5.836 -10.109 8.713) 14.566 14.914 ( 3.181 5.510 0.385) 6.375 14.947 ( 2.084 3.610 -0.748) 4.235 15.118 ( -2.626 -4.548 -0.675) 5.295 15.279 ( -2.221 -3.846 -3.684) 5.771 15.416 ( -1.932 -3.346 1.110) 4.019 15.493 ( -2.156 -3.735 -1.984) 4.747 15.551 ( -4.509 -7.809 -24.774) 26.364 16.541 ( 1.713 2.966 9.254) 9.868 16.699 ( 1.315 2.278 8.675) 9.065 16.811 ( 3.857 6.681 -2.296) 8.049 17.020 ( 4.099 7.101 -4.206) 9.215 17.094 ( -6.931 -12.004 23.125) 26.961 17.527 ( -3.303 -5.721 -1.750) 6.834 17.836 ( 2.098 3.634 0.503) 4.227 17.875 ( 1.767 3.061 -0.979) 3.668 17.950 ( 1.098 1.901 3.600) 4.216 18.134 ( -0.734 -1.272 1.743) 2.279 18.239 ( -3.361 -5.821 -3.924) 7.783 18.344 ( -0.391 -0.676 -3.599) 3.683 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 12.371 8.056 5.787) 15.856 2.269 ( 6.989 9.275 4.369) 12.408 2.428 ( 0.444 -2.916 -1.714) 3.412 2.462 ( -3.524 -6.221 -0.694) 7.183 2.558 ( -4.193 -5.262 3.574) 7.619 2.638 ( -4.495 -6.917 1.162) 8.331 2.724 ( 1.832 2.469 -14.640) 14.959 2.774 ( -3.994 -4.412 -6.612) 8.896 2.866 ( 2.245 2.769 -8.966) 9.649 2.957 ( -0.465 -5.390 -0.955) 5.494 2.991 ( -1.773 -1.188 -9.813) 10.042 3.094 ( -3.010 -3.533 -6.834) 8.261 3.171 ( 3.883 0.225 4.507) 5.953 3.271 ( -1.567 -2.928 4.093) 5.270 3.288 ( 0.565 -1.815 2.599) 3.220 3.385 ( -0.035 -4.050 1.758) 4.415 3.485 ( -3.840 -6.172 -3.109) 7.906 3.519 ( -2.951 -7.126 -2.377) 8.071 3.837 ( 2.437 4.709 18.103) 18.863 3.949 ( -2.211 -1.388 16.618) 16.822 4.024 ( 1.447 0.473 15.014) 15.091 4.225 ( 13.234 20.296 1.881) 24.303 4.576 ( -12.295 1.314 -8.859) 15.211 4.694 ( 0.702 2.272 -12.956) 13.173 5.049 ( 11.309 16.674 -0.558) 20.155 5.257 ( 6.856 11.823 -4.697) 14.452 5.334 ( 0.113 -1.443 3.934) 4.192 5.445 ( 2.037 0.584 3.887) 4.427 5.579 ( -8.024 4.182 0.388) 9.057 5.678 ( -6.259 1.343 -2.697) 6.946 5.695 ( -0.019 5.663 1.177) 5.784 5.863 ( -0.023 -6.072 -6.330) 8.772 5.940 ( -6.807 -3.243 2.635) 7.987 6.012 ( -6.489 -3.393 0.466) 7.337 6.264 ( 6.360 -10.065 1.321) 11.979 6.329 ( 4.406 -7.679 -0.919) 8.901 7.885 ( 1.722 2.478 10.061) 10.503 8.052 ( -1.527 0.917 4.441) 4.785 8.098 ( -0.440 -2.075 5.339) 5.745 8.265 ( 6.045 9.172 -5.552) 12.308 8.429 ( 6.263 10.347 -10.481) 16.004 8.641 ( -4.928 5.479 -5.044) 8.930 8.712 ( 1.986 7.275 -3.094) 8.152 8.760 ( 1.125 1.556 -1.759) 2.604 8.907 ( -5.614 -5.146 0.400) 7.627 9.059 ( 0.170 -10.486 -6.290) 12.229 9.221 ( -1.479 -9.798 2.420) 10.200 9.322 ( -1.528 -8.886 1.806) 9.196 9.483 ( -0.716 -2.687 13.267) 13.555 9.494 ( -0.950 -3.481 14.847) 15.279 10.193 ( -1.016 2.719 -11.790) 12.142 10.322 ( 0.683 -3.098 -11.872) 12.289 10.407 ( -0.463 -1.561 11.522) 11.636 10.495 ( 0.869 4.621 0.916) 4.791 10.611 ( -1.765 4.442 -2.342) 5.323 10.837 ( -5.035 4.804 -1.341) 7.087 10.948 ( -3.649 1.481 -0.829) 4.024 11.019 ( 1.563 -5.170 -1.696) 5.661 11.049 ( -1.136 -5.323 -3.099) 6.264 11.138 ( 3.844 -6.898 -2.991) 8.444 12.377 ( 0.851 1.269 8.789) 8.921 12.473 ( -1.785 4.237 5.959) 7.527 12.664 ( 2.188 -2.337 6.619) 7.352 12.721 ( -2.009 3.844 -3.668) 5.680 12.893 ( -1.788 -1.779 -8.561) 8.925 12.993 ( 4.152 -8.802 -5.846) 11.353 14.062 ( 0.060 4.131 4.231) 5.914 14.124 ( 4.224 0.945 5.218) 6.779 14.378 ( -3.340 6.750 -7.685) 10.760 14.493 ( 3.248 -1.445 -0.937) 3.677 14.546 ( -1.545 -2.456 -0.226) 2.911 14.970 ( -4.556 6.200 -1.649) 7.868 15.007 ( 0.199 5.386 -0.523) 5.415 15.112 ( 3.766 -1.823 -0.891) 4.278 15.213 ( 1.438 -2.295 -6.543) 7.081 15.345 ( -4.252 -5.415 -12.010) 13.843 15.390 ( -0.838 -5.486 -5.924) 8.118 15.439 ( 0.410 -4.237 -3.616) 5.585 16.600 ( 1.345 1.823 12.995) 13.191 16.753 ( 3.321 1.366 12.304) 12.818 16.872 ( -5.105 -5.346 16.863) 18.412 16.930 ( -0.270 4.123 -0.463) 4.158 17.181 ( 7.854 3.607 -4.942) 9.956 17.373 ( -5.945 -7.074 -4.161) 10.134 17.894 ( -0.348 3.558 0.641) 3.632 17.941 ( 1.057 3.948 -1.204) 4.261 17.990 ( 1.961 -0.229 1.595) 2.538 18.102 ( -0.168 -1.935 0.099) 1.945 18.134 ( -2.416 -3.470 0.168) 4.231 18.330 ( -0.603 -0.016 -4.330) 4.372 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 0.000 0.000 4.377) 4.377 2.318 ( -0.887 -1.536 5.173) 5.469 2.318 ( 0.887 1.536 5.173) 5.469 2.475 ( -0.000 -0.000 -5.440) 5.440 2.538 ( -0.608 -1.053 2.251) 2.558 2.538 ( 0.608 1.053 2.251) 2.558 2.745 ( -0.407 -0.705 -9.045) 9.082 2.745 ( 0.407 0.705 -9.045) 9.082 2.838 ( -0.000 -0.000 -0.384) 0.384 2.976 ( -0.518 -0.896 -13.021) 13.063 2.976 ( 0.518 0.896 -13.021) 13.063 3.026 ( 0.000 0.000 -9.418) 9.418 3.202 ( -0.666 -1.154 7.355) 7.475 3.202 ( 0.666 1.154 7.355) 7.475 3.265 ( -0.000 -0.000 3.009) 3.009 3.387 ( 0.000 0.000 -1.848) 1.848 3.411 ( -0.683 -1.183 -2.406) 2.767 3.411 ( 0.683 1.183 -2.406) 2.767 3.910 ( -1.253 -2.171 19.423) 19.584 3.910 ( 1.253 2.171 19.423) 19.584 4.023 ( -0.000 -0.000 16.204) 16.204 4.577 ( 0.000 0.000 -6.351) 6.351 4.594 ( -3.692 -6.394 -10.218) 12.607 4.594 ( 3.692 6.394 -10.218) 12.607 5.270 ( -1.253 -2.170 6.181) 6.669 5.270 ( 1.253 2.170 6.181) 6.669 5.328 ( -0.000 -0.000 5.083) 5.083 5.616 ( -3.630 -6.287 -6.274) 9.595 5.616 ( 3.630 6.287 -6.274) 9.595 5.702 ( -0.000 -0.000 -8.059) 8.059 5.791 ( -4.708 -8.154 2.422) 9.722 5.791 ( 4.708 8.154 2.422) 9.722 5.908 ( -4.903 -8.492 -1.495) 9.919 5.908 ( 4.903 8.492 -1.495) 9.919 6.096 ( -0.000 -0.000 4.509) 4.509 6.243 ( -0.000 -0.000 -1.491) 1.491 7.916 ( -0.000 -0.000 13.075) 13.075 8.067 ( -0.315 -0.546 5.498) 5.534 8.067 ( 0.315 0.546 5.498) 5.534 8.438 ( -3.521 -6.098 -7.618) 10.374 8.438 ( 3.521 6.098 -7.618) 10.374 8.732 ( -0.000 -0.000 -18.952) 18.952 8.831 ( -0.925 -1.602 1.078) 2.140 8.831 ( 0.925 1.602 1.078) 2.140 8.898 ( -0.457 -0.792 -1.473) 1.733 8.898 ( 0.457 0.792 -1.473) 1.733 9.067 ( 0.000 0.000 1.935) 1.935 9.173 ( -0.000 -0.000 -2.148) 2.148 9.457 ( -0.045 -0.079 16.321) 16.321 9.457 ( 0.045 0.079 16.321) 16.321 10.256 ( -1.608 -2.785 -13.123) 13.511 10.256 ( 1.608 2.785 -13.123) 13.511 10.390 ( -0.000 -0.000 12.564) 12.564 10.562 ( -0.000 -0.000 2.577) 2.577 10.690 ( -0.000 -0.000 -2.305) 2.305 10.928 ( -0.460 -0.797 0.677) 1.143 10.928 ( 0.460 0.797 0.677) 1.143 10.936 ( -0.000 -0.000 -6.844) 6.844 11.018 ( -1.623 -2.812 -2.248) 3.949 11.018 ( 1.623 2.812 -2.249) 3.949 12.389 ( -0.000 -0.000 8.521) 8.521 12.580 ( -2.619 -4.536 5.567) 7.644 12.580 ( 2.619 4.536 5.567) 7.644 12.827 ( -3.241 -5.614 -3.524) 7.379 12.827 ( 3.241 5.614 -3.524) 7.379 12.878 ( -0.000 -0.000 -9.375) 9.375 14.121 ( -0.790 -1.368 5.100) 5.339 14.121 ( 0.790 1.368 5.100) 5.339 14.436 ( -0.000 -0.000 10.411) 10.411 14.503 ( -1.793 -3.106 -9.436) 10.094 14.503 ( 1.793 3.106 -9.436) 10.094 15.070 ( -1.464 -2.536 0.421) 2.959 15.070 ( 1.464 2.536 0.421) 2.959 15.167 ( -3.289 -5.696 -5.336) 8.469 15.167 ( 3.289 5.696 -5.336) 8.469 15.186 ( -0.000 -0.000 -22.697) 22.697 15.334 ( -0.000 -0.000 1.272) 1.272 15.401 ( -0.000 -0.000 -1.283) 1.283 16.630 ( -0.000 -0.000 16.452) 16.452 16.774 ( -0.914 -1.583 14.632) 14.746 16.774 ( 0.914 1.583 14.632) 14.746 17.020 ( -0.000 -0.000 -2.846) 2.846 17.246 ( -2.037 -3.528 -5.310) 6.693 17.246 ( 2.037 3.528 -5.310) 6.693 17.960 ( -1.280 -2.217 0.802) 2.683 17.960 ( 1.280 2.217 0.802) 2.683 18.031 ( -2.227 -3.857 -1.878) 4.834 18.031 ( 2.227 3.857 -1.878) 4.834 18.102 ( -0.000 -0.000 3.789) 3.789 18.330 ( -0.000 -0.000 -4.561) 4.561 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 -0.000 -24.710) 24.710 1.135 ( 0.000 0.000 -24.710) 24.710 1.135 ( 0.000 0.000 24.710) 24.710 1.135 ( 0.000 -0.000 24.710) 24.710 2.367 ( 0.000 0.000 -54.607) 54.607 2.367 ( 0.000 -0.000 54.607) 54.607 2.664 ( 0.000 0.000 -7.009) 7.009 2.664 ( -0.000 0.000 -7.009) 7.009 2.664 ( -0.000 0.000 7.009) 7.009 2.664 ( 0.000 0.000 7.009) 7.009 3.081 ( 0.000 -0.000 -6.242) 6.242 3.081 ( 0.000 -0.000 6.242) 6.242 3.422 ( 0.000 0.000 -8.641) 8.641 3.422 ( 0.000 0.000 8.641) 8.641 3.846 ( 0.000 -0.000 -1.925) 1.925 3.846 ( 0.000 -0.000 -1.925) 1.925 3.846 ( -0.000 -0.000 1.925) 1.925 3.846 ( -0.000 0.000 1.925) 1.925 4.187 ( 0.000 0.000 -0.048) 0.048 4.187 ( 0.000 -0.000 -0.048) 0.048 4.187 ( 0.000 0.000 0.048) 0.048 4.187 ( 0.000 0.000 0.048) 0.048 4.635 ( 0.000 -0.000 -2.350) 2.350 4.635 ( 0.000 0.000 -2.350) 2.350 4.635 ( 0.000 0.000 2.350) 2.350 4.635 ( 0.000 0.000 2.350) 2.350 5.673 ( 0.000 0.000 -1.593) 1.593 5.673 ( -0.000 -0.000 -1.593) 1.593 5.673 ( 0.000 0.000 1.593) 1.593 5.673 ( -0.000 0.000 1.593) 1.593 5.787 ( -0.000 0.000 -15.046) 15.046 5.787 ( -0.000 0.000 15.046) 15.046 6.006 ( 0.000 0.000 -8.324) 8.324 6.006 ( 0.000 0.000 8.324) 8.324 6.559 ( 0.000 -0.000 -9.792) 9.792 6.559 ( 0.000 -0.000 9.792) 9.792 7.601 ( 0.000 0.000 -19.607) 19.607 7.601 ( 0.000 0.000 19.607) 19.607 7.733 ( 0.000 0.000 -21.351) 21.351 7.733 ( 0.000 0.000 21.351) 21.351 8.020 ( 0.000 -0.000 -1.093) 1.093 8.020 ( 0.000 0.000 -1.093) 1.093 8.020 ( -0.000 -0.000 1.093) 1.093 8.020 ( 0.000 0.000 1.093) 1.093 9.667 ( 0.000 0.000 -4.687) 4.687 9.667 ( 0.000 -0.000 -4.687) 4.687 9.667 ( 0.000 -0.000 4.687) 4.687 9.667 ( -0.000 0.000 4.687) 4.687 10.352 ( 0.000 0.000 -25.647) 25.647 10.352 ( 0.000 0.000 25.647) 25.647 10.356 ( 0.000 -0.000 -22.228) 22.228 10.356 ( 0.000 0.000 22.228) 22.228 10.712 ( 0.000 0.000 -2.228) 2.228 10.712 ( 0.000 0.000 -2.228) 2.228 10.712 ( 0.000 -0.000 2.228) 2.228 10.712 ( 0.000 0.000 2.228) 2.228 11.318 ( 0.000 0.000 -1.028) 1.028 11.318 ( 0.000 0.000 -1.028) 1.028 11.318 ( 0.000 -0.000 1.028) 1.028 11.318 ( 0.000 -0.000 1.028) 1.028 12.322 ( 0.000 -0.000 -5.192) 5.192 12.322 ( 0.000 -0.000 5.192) 5.192 12.798 ( 0.000 -0.000 -2.001) 2.001 12.798 ( 0.000 0.000 -2.001) 2.001 12.798 ( 0.000 0.000 2.001) 2.001 12.798 ( 0.000 0.000 2.001) 2.001 14.146 ( -0.000 0.000 -1.345) 1.345 14.146 ( 0.000 -0.000 1.345) 1.345 14.293 ( 0.000 -0.000 -2.951) 2.951 14.293 ( 0.000 0.000 2.951) 2.951 14.605 ( 0.000 -0.000 -1.828) 1.828 14.605 ( 0.000 0.000 -1.828) 1.828 14.605 ( 0.000 0.000 1.828) 1.828 14.605 ( 0.000 0.000 1.828) 1.828 15.656 ( 0.000 0.000 -0.925) 0.925 15.656 ( -0.000 0.000 -0.925) 0.925 15.656 ( 0.000 0.000 0.925) 0.925 15.656 ( 0.000 -0.000 0.925) 0.925 16.581 ( 0.000 -0.000 -1.321) 1.321 16.581 ( 0.000 -0.000 -1.321) 1.321 16.581 ( -0.000 0.000 1.321) 1.321 16.581 ( -0.000 -0.000 1.321) 1.321 17.694 ( 0.000 0.000 -0.783) 0.783 17.694 ( -0.000 0.000 -0.783) 0.783 17.694 ( 0.000 0.000 0.783) 0.783 17.694 ( 0.000 -0.000 0.783) 0.783 17.911 ( -0.000 -0.000 -3.412) 3.412 17.911 ( 0.000 0.000 3.412) 3.412 18.849 ( 0.000 0.000 -0.449) 0.449 18.849 ( 0.000 0.000 0.449) 0.449 ======================= Grid point 184 (26/36) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 9.376 5.413 -15.410) 18.833 1.257 ( 9.376 5.413 15.410) 18.833 1.285 ( 11.569 6.679 -17.314) 21.869 1.285 ( 11.569 6.679 17.314) 21.869 2.529 ( 12.849 7.419 -39.225) 41.937 2.529 ( 12.849 7.419 39.225) 41.937 2.691 ( 2.239 1.293 -6.705) 7.187 2.691 ( 2.239 1.293 6.705) 7.187 2.867 ( 16.073 9.280 -1.318) 18.606 2.867 ( 16.073 9.280 1.318) 18.606 3.082 ( 0.087 0.050 -5.264) 5.265 3.082 ( 0.087 0.050 5.264) 5.265 3.380 ( -2.986 -1.724 -6.671) 7.510 3.380 ( -2.986 -1.724 6.671) 7.510 3.780 ( -6.192 -3.575 -0.370) 7.160 3.780 ( -6.192 -3.575 0.370) 7.160 3.799 ( -5.109 -2.950 -1.347) 6.051 3.799 ( -5.109 -2.950 1.347) 6.051 4.086 ( -6.951 -4.013 -0.209) 8.029 4.086 ( -6.951 -4.013 0.209) 8.029 4.102 ( -5.751 -3.320 -1.084) 6.728 4.102 ( -5.751 -3.320 1.084) 6.728 4.568 ( -5.220 -3.014 -2.947) 6.709 4.568 ( -5.220 -3.014 2.947) 6.709 4.578 ( -4.152 -2.397 -1.281) 4.962 4.578 ( -4.152 -2.397 1.281) 4.962 5.673 ( -0.408 -0.235 -4.036) 4.064 5.673 ( -0.408 -0.235 4.036) 4.064 5.696 ( 0.980 0.566 -6.217) 6.319 5.696 ( 0.980 0.566 6.217) 6.319 5.783 ( 0.132 0.076 -12.652) 12.653 5.783 ( 0.132 0.076 12.652) 12.653 6.060 ( 3.874 2.237 -5.792) 7.318 6.060 ( 3.874 2.237 5.792) 7.318 6.458 ( -5.071 -2.928 -2.068) 6.210 6.458 ( -5.071 -2.928 2.068) 6.210 7.625 ( 2.166 1.251 -17.526) 17.703 7.625 ( 2.166 1.251 17.526) 17.703 7.677 ( -0.433 -0.250 -14.296) 14.304 7.677 ( -0.433 -0.250 14.296) 14.304 8.069 ( 3.938 2.274 -1.154) 4.692 8.069 ( 3.938 2.274 1.154) 4.692 8.319 ( 15.465 8.929 -13.384) 22.316 8.319 ( 15.465 8.929 13.384) 22.316 9.622 ( -3.901 -2.252 -2.406) 5.107 9.622 ( -3.901 -2.252 2.406) 5.107 9.662 ( -0.522 -0.301 -4.696) 4.734 9.662 ( -0.522 -0.301 4.696) 4.734 10.291 ( -5.213 -3.010 -22.064) 22.871 10.291 ( -5.213 -3.010 22.064) 22.871 10.307 ( -3.673 -2.120 -22.189) 22.591 10.307 ( -3.673 -2.120 22.189) 22.591 10.678 ( -2.681 -1.548 -2.512) 3.987 10.678 ( -2.681 -1.548 2.512) 3.987 10.719 ( 0.226 0.130 -4.198) 4.206 10.719 ( 0.226 0.130 4.198) 4.206 11.242 ( -5.612 -3.240 -1.843) 6.737 11.242 ( -5.612 -3.240 1.843) 6.737 11.310 ( -0.703 -0.406 -0.977) 1.271 11.310 ( -0.703 -0.406 0.977) 1.271 12.321 ( 0.665 0.384 -4.667) 4.730 12.321 ( 0.665 0.384 4.667) 4.730 12.800 ( 0.414 0.239 -4.590) 4.615 12.800 ( 0.414 0.239 4.590) 4.615 12.930 ( 7.795 4.501 -0.665) 9.026 12.930 ( 7.795 4.501 0.665) 9.026 13.790 ( -15.367 -8.872 -6.044) 18.745 13.790 ( -15.367 -8.872 6.044) 18.745 14.264 ( -1.782 -1.029 -0.160) 2.064 14.264 ( -1.782 -1.029 0.160) 2.064 14.661 ( 3.857 2.227 -1.082) 4.583 14.661 ( 3.857 2.227 1.082) 4.583 14.957 ( 16.481 9.515 -7.163) 20.334 14.957 ( 16.481 9.515 7.163) 20.334 15.564 ( -7.217 -4.167 -2.167) 8.611 15.564 ( -7.217 -4.167 2.167) 8.611 15.636 ( -1.643 -0.948 -1.033) 2.160 15.636 ( -1.643 -0.948 1.033) 2.160 16.547 ( -1.601 -0.924 -1.507) 2.385 16.547 ( -1.601 -0.924 1.507) 2.385 16.612 ( 2.569 1.483 -0.729) 3.055 16.612 ( 2.569 1.483 0.729) 3.055 17.681 ( -0.704 -0.407 -1.052) 1.330 17.681 ( -0.704 -0.407 1.052) 1.330 17.710 ( 1.296 0.749 -0.683) 1.645 17.710 ( 1.296 0.749 0.683) 1.645 18.008 ( 6.184 3.570 -4.225) 8.297 18.008 ( 6.184 3.570 4.225) 8.297 18.693 ( -11.410 -6.588 -6.300) 14.605 18.693 ( -11.410 -6.588 6.300) 14.605 ======================= Grid point 186 (27/36) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 13.393 7.733 -2.957) 15.745 1.535 ( 13.393 7.733 2.957) 15.745 1.634 ( 16.786 9.691 -6.930) 20.584 1.634 ( 16.786 9.691 6.930) 20.584 2.762 ( 3.348 1.933 -5.813) 6.981 2.762 ( 3.348 1.933 5.813) 6.981 2.884 ( 12.845 7.416 -12.533) 19.418 2.884 ( 12.845 7.416 12.533) 19.418 3.080 ( 0.168 0.097 -1.808) 1.819 3.080 ( 0.168 0.097 1.808) 1.819 3.303 ( 5.818 3.359 -6.832) 9.582 3.303 ( 5.818 3.359 6.832) 9.582 3.363 ( 11.878 6.858 -2.692) 13.977 3.363 ( 11.878 6.858 2.692) 13.977 3.538 ( -12.635 -7.295 -1.915) 14.715 3.538 ( -12.635 -7.295 1.915) 14.715 3.593 ( -7.167 -4.138 -0.692) 8.305 3.593 ( -7.167 -4.138 0.692) 8.305 3.908 ( -8.339 -4.815 -4.035) 10.440 3.908 ( -8.339 -4.815 4.035) 10.440 3.984 ( -3.795 -2.191 -0.710) 4.440 3.984 ( -3.795 -2.191 0.710) 4.440 4.433 ( -5.150 -2.973 -3.038) 6.678 4.433 ( -5.150 -2.973 3.038) 6.678 4.482 ( -2.730 -1.576 -1.099) 3.339 4.482 ( -2.730 -1.576 1.099) 3.339 5.631 ( -2.984 -1.723 -0.178) 3.451 5.631 ( -2.984 -1.723 0.178) 3.451 5.689 ( -1.430 -0.826 -5.223) 5.478 5.689 ( -1.430 -0.826 5.223) 5.478 5.813 ( 1.823 1.053 -9.066) 9.307 5.813 ( 1.823 1.053 9.066) 9.307 6.130 ( 0.373 0.215 -2.390) 2.428 6.130 ( 0.373 0.215 2.390) 2.428 6.406 ( 0.983 0.568 -0.217) 1.156 6.406 ( 0.983 0.568 0.217) 1.156 7.707 ( 4.506 2.602 -10.017) 11.288 7.707 ( 4.506 2.602 10.017) 11.288 7.736 ( 5.507 3.179 -7.376) 9.738 7.736 ( 5.507 3.179 7.376) 9.738 8.193 ( 6.018 3.475 -0.291) 6.955 8.193 ( 6.018 3.475 0.291) 6.955 8.576 ( 5.831 3.367 -22.482) 23.469 8.576 ( 5.831 3.367 22.482) 23.469 9.478 ( -7.948 -4.589 -2.401) 9.487 9.478 ( -7.948 -4.589 2.401) 9.487 9.634 ( -1.926 -1.112 -4.643) 5.148 9.634 ( -1.926 -1.112 4.643) 5.148 10.117 ( -8.792 -5.076 -18.643) 21.227 10.117 ( -8.792 -5.076 18.643) 21.227 10.197 ( -5.186 -2.994 -21.301) 22.127 10.197 ( -5.186 -2.994 21.301) 22.127 10.602 ( -3.358 -1.939 -1.615) 4.201 10.602 ( -3.358 -1.939 1.615) 4.201 10.712 ( -0.868 -0.501 -3.901) 4.028 10.712 ( -0.868 -0.501 3.901) 4.028 11.090 ( -6.573 -3.795 -4.551) 8.849 11.090 ( -6.573 -3.795 4.551) 8.849 11.284 ( -1.356 -0.783 -1.299) 2.034 11.284 ( -1.356 -0.783 1.299) 2.034 12.364 ( 2.707 1.563 -5.017) 5.911 12.364 ( 2.707 1.563 5.017) 5.911 12.826 ( 1.651 0.953 -11.219) 11.380 12.826 ( 1.651 0.953 11.219) 11.380 12.973 ( -4.765 -2.751 -10.174) 11.566 12.973 ( -4.765 -2.751 10.174) 11.566 13.688 ( 6.552 3.783 -2.703) 8.034 13.688 ( 6.552 3.783 2.703) 8.034 14.235 ( -0.404 -0.233 -4.116) 4.142 14.235 ( -0.404 -0.233 4.116) 4.142 14.753 ( 3.503 2.022 -1.029) 4.174 14.753 ( 3.503 2.022 1.029) 4.174 15.211 ( 3.369 1.945 -13.905) 14.439 15.211 ( 3.369 1.945 13.905) 14.439 15.361 ( -7.714 -4.454 -2.210) 9.178 15.361 ( -7.714 -4.454 2.210) 9.178 15.580 ( -2.916 -1.684 -0.741) 3.448 15.580 ( -2.916 -1.684 0.741) 3.448 16.556 ( 2.634 1.520 -1.688) 3.478 16.556 ( 2.634 1.520 1.688) 3.478 16.700 ( 4.777 2.758 -1.440) 5.701 16.700 ( 4.777 2.758 1.440) 5.701 17.651 ( -2.443 -1.411 -0.091) 2.823 17.651 ( -2.443 -1.411 0.091) 2.823 17.753 ( 2.286 1.320 -0.392) 2.668 17.753 ( 2.286 1.320 0.392) 2.668 18.128 ( 2.979 1.720 -6.349) 7.221 18.128 ( 2.979 1.720 6.349) 7.221 18.402 ( -11.121 -6.420 -12.031) 17.597 18.402 ( -11.121 -6.420 12.031) 17.597 ======================= Grid point 188 (28/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 15.352 8.864 -0.739) 17.743 1.880 ( 15.352 8.864 0.739) 17.743 2.045 ( 17.064 9.852 -3.137) 19.951 2.045 ( 17.064 9.852 3.137) 19.951 2.796 ( -3.068 -1.771 -4.343) 5.604 2.796 ( -3.068 -1.771 4.343) 5.604 2.916 ( -5.247 -3.029 -1.033) 6.146 2.916 ( -5.247 -3.029 1.033) 6.146 3.112 ( -1.709 -0.987 -3.038) 3.623 3.112 ( -1.709 -0.987 3.038) 3.623 3.179 ( -12.550 -7.245 -2.096) 14.642 3.179 ( -12.550 -7.245 2.096) 14.642 3.265 ( -6.063 -3.501 -2.150) 7.324 3.265 ( -6.063 -3.501 2.150) 7.324 3.515 ( 8.886 5.130 -2.607) 10.587 3.515 ( 8.886 5.130 2.607) 10.587 3.690 ( -7.014 -4.049 -3.512) 8.827 3.690 ( -7.014 -4.049 3.512) 8.827 3.790 ( 1.127 0.651 -5.569) 5.719 3.790 ( 1.127 0.651 5.569) 5.719 4.093 ( 16.801 9.700 -8.322) 21.109 4.093 ( 16.801 9.700 8.322) 21.109 4.346 ( -1.749 -1.010 -2.952) 3.577 4.346 ( -1.749 -1.010 2.952) 3.577 4.489 ( 4.677 2.700 -1.161) 5.524 4.489 ( 4.677 2.700 1.161) 5.524 5.539 ( -5.426 -3.133 -3.614) 7.233 5.539 ( -5.426 -3.133 3.614) 7.233 5.628 ( -3.178 -1.835 -6.043) 7.070 5.628 ( -3.178 -1.835 6.043) 7.070 5.841 ( -0.003 -0.002 -9.513) 9.513 5.841 ( -0.003 -0.002 9.513) 9.513 6.057 ( -5.241 -3.026 -0.614) 6.083 6.057 ( -5.241 -3.026 0.614) 6.083 6.475 ( 3.552 2.051 -0.298) 4.112 6.475 ( 3.552 2.051 0.298) 4.112 7.847 ( 7.360 4.249 -0.635) 8.522 7.847 ( 7.360 4.249 0.635) 8.522 7.915 ( 8.648 4.993 -1.508) 10.100 7.915 ( 8.648 4.993 1.508) 10.100 8.313 ( 2.527 1.459 -4.782) 5.602 8.313 ( 2.527 1.459 4.782) 5.602 8.638 ( 1.079 0.623 -17.978) 18.021 8.638 ( 1.079 0.623 17.978) 18.021 9.267 ( -9.135 -5.274 -6.046) 12.159 9.267 ( -9.135 -5.274 6.046) 12.159 9.566 ( -3.851 -2.223 -4.753) 6.509 9.566 ( -3.851 -2.223 4.753) 6.509 9.914 ( -7.267 -4.195 -17.597) 19.495 9.914 ( -7.267 -4.195 17.597) 19.495 10.086 ( -3.709 -2.141 -22.211) 22.620 10.086 ( -3.709 -2.141 22.211) 22.620 10.524 ( -3.159 -1.824 -0.736) 3.721 10.524 ( -3.159 -1.824 0.736) 3.721 10.678 ( -1.925 -1.111 -2.071) 3.038 10.678 ( -1.925 -1.111 2.071) 3.038 10.954 ( -4.444 -2.565 -7.022) 8.697 10.954 ( -4.444 -2.565 7.022) 8.697 11.253 ( -1.143 -0.660 -2.174) 2.543 11.253 ( -1.143 -0.660 2.174) 2.543 12.434 ( 2.879 1.662 -5.909) 6.780 12.434 ( 2.879 1.662 5.909) 6.780 12.782 ( -5.692 -3.286 -16.519) 17.778 12.782 ( -5.692 -3.286 16.519) 17.778 12.926 ( 2.618 1.511 -10.949) 11.358 12.926 ( 2.618 1.511 10.949) 11.358 13.909 ( 8.969 5.178 -2.591) 10.676 13.909 ( 8.969 5.178 2.591) 10.676 14.252 ( 1.958 1.130 -7.825) 8.145 14.252 ( 1.958 1.130 7.825) 8.145 14.822 ( 2.217 1.280 -1.449) 2.942 14.822 ( 2.217 1.280 1.449) 2.942 15.084 ( -8.264 -4.771 -15.978) 18.611 15.084 ( -8.264 -4.771 15.978) 18.611 15.291 ( -2.221 -1.282 -3.291) 4.172 15.291 ( -2.221 -1.282 3.291) 4.172 15.509 ( -2.739 -1.581 -0.659) 3.231 15.509 ( -2.739 -1.581 0.659) 3.231 16.651 ( 4.336 2.503 -0.308) 5.016 16.651 ( 4.336 2.503 0.308) 5.016 16.841 ( 7.289 4.208 -6.085) 10.386 16.841 ( 7.289 4.208 6.085) 10.386 17.534 ( -7.672 -4.429 -5.070) 10.207 17.534 ( -7.672 -4.429 5.070) 10.207 17.812 ( 2.425 1.400 -0.605) 2.864 17.812 ( 2.425 1.400 0.605) 2.864 18.119 ( -2.896 -1.672 -9.860) 10.411 18.119 ( -2.896 -1.672 9.860) 10.411 18.244 ( -2.282 -1.317 -5.759) 6.333 18.244 ( -2.282 -1.317 5.759) 6.333 ======================= Grid point 190 (29/36) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 14.932 8.621 -3.224) 17.541 2.249 ( 14.932 8.621 3.224) 17.541 2.418 ( 13.286 7.671 -0.565) 15.352 2.418 ( 13.286 7.671 0.565) 15.352 2.602 ( -10.471 -6.046 -4.477) 12.893 2.602 ( -10.471 -6.046 4.477) 12.893 2.757 ( -9.192 -5.307 -0.982) 10.659 2.757 ( -9.192 -5.307 0.982) 10.659 2.860 ( -8.869 -5.120 -1.172) 10.308 2.860 ( -8.869 -5.120 1.172) 10.308 3.091 ( -0.386 -0.223 -0.219) 0.496 3.091 ( -0.386 -0.223 0.219) 0.496 3.289 ( 4.131 2.385 -0.028) 4.770 3.289 ( 4.131 2.385 0.028) 4.770 3.463 ( -5.496 -3.173 -0.633) 6.378 3.463 ( -5.496 -3.173 0.633) 6.378 3.579 ( -3.888 -2.245 -1.248) 4.659 3.579 ( -3.888 -2.245 1.248) 4.659 3.988 ( 11.624 6.711 -3.427) 13.853 3.988 ( 11.624 6.711 3.427) 13.853 4.197 ( -5.039 -2.909 -3.785) 6.941 4.197 ( -5.039 -2.909 3.785) 6.941 4.376 ( 1.097 0.633 -4.935) 5.095 4.376 ( 1.097 0.633 4.935) 5.095 4.849 ( 21.584 12.462 -6.700) 25.808 4.849 ( 21.584 12.462 6.700) 25.808 5.305 ( -15.012 -8.667 -5.892) 18.308 5.305 ( -15.012 -8.667 5.892) 18.308 5.584 ( -0.433 -0.250 -2.068) 2.127 5.584 ( -0.433 -0.250 2.068) 2.127 5.792 ( -2.939 -1.697 -7.673) 8.390 5.792 ( -2.939 -1.697 7.673) 8.390 5.972 ( -1.181 -0.682 -5.014) 5.196 5.972 ( -1.181 -0.682 5.014) 5.196 6.538 ( 1.453 0.839 -0.233) 1.693 6.538 ( 1.453 0.839 0.233) 1.693 8.044 ( 8.243 4.759 -9.519) 13.461 8.044 ( 8.243 4.759 9.519) 13.461 8.098 ( 5.682 3.280 -4.368) 7.882 8.098 ( 5.682 3.280 4.368) 7.882 8.259 ( -6.450 -3.724 -11.612) 13.795 8.259 ( -6.450 -3.724 11.612) 13.795 8.682 ( 1.880 1.085 -5.572) 5.980 8.682 ( 1.880 1.085 5.572) 5.980 9.091 ( -4.427 -2.556 -8.400) 9.833 9.091 ( -4.427 -2.556 8.400) 9.833 9.469 ( -3.193 -1.844 -5.094) 6.288 9.469 ( -3.193 -1.844 5.094) 6.288 9.805 ( -1.954 -1.128 -18.190) 18.329 9.805 ( -1.954 -1.128 18.190) 18.329 10.027 ( -1.275 -0.736 -23.239) 23.286 10.027 ( -1.275 -0.736 23.239) 23.286 10.465 ( -1.451 -0.838 -1.434) 2.205 10.465 ( -1.451 -0.838 1.434) 2.205 10.634 ( -1.250 -0.722 -2.491) 2.879 10.634 ( -1.250 -0.722 2.491) 2.879 10.885 ( -1.386 -0.800 -7.164) 7.341 10.885 ( -1.386 -0.800 7.164) 7.341 11.235 ( -0.366 -0.211 -2.812) 2.844 11.235 ( -0.366 -0.211 2.812) 2.844 12.492 ( 1.681 0.971 -6.628) 6.906 12.492 ( 1.681 0.971 6.628) 6.906 12.672 ( -2.861 -1.652 -14.343) 14.718 12.672 ( -2.861 -1.652 14.343) 14.718 12.987 ( 1.652 0.954 -13.780) 13.911 12.987 ( 1.652 0.954 13.780) 13.911 14.049 ( 2.702 1.560 -1.404) 3.422 14.049 ( 2.702 1.560 1.404) 3.422 14.316 ( 2.433 1.405 -9.690) 10.089 14.316 ( 2.433 1.405 9.690) 10.089 14.843 ( -0.754 -0.435 -4.901) 4.978 14.843 ( -0.754 -0.435 4.901) 4.978 14.951 ( -1.915 -1.106 -16.389) 16.538 14.951 ( -1.915 -1.106 16.389) 16.538 15.224 ( -2.297 -1.326 -2.300) 3.510 15.224 ( -2.297 -1.326 2.300) 3.510 15.462 ( -1.102 -0.636 -1.911) 2.296 15.462 ( -1.102 -0.636 1.911) 2.296 16.724 ( 1.583 0.914 -1.070) 2.118 16.724 ( 1.583 0.914 1.070) 2.118 17.052 ( 10.153 5.862 -10.013) 15.418 17.052 ( 10.153 5.862 10.013) 15.418 17.306 ( -10.754 -6.209 -9.952) 15.914 17.306 ( -10.754 -6.209 9.952) 15.914 17.856 ( 1.060 0.612 -1.573) 1.993 17.856 ( 1.060 0.612 1.573) 1.993 18.077 ( -0.495 -0.286 -4.435) 4.471 18.077 ( -0.495 -0.286 4.435) 4.471 18.211 ( -0.893 -0.515 -5.080) 5.183 18.211 ( -0.893 -0.515 5.080) 5.183 ======================= Grid point 202 (30/36) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 7.593 13.152 -18.768) 24.142 1.463 ( 7.593 13.152 18.768) 24.142 1.513 ( 8.533 14.779 -22.282) 28.066 1.513 ( 8.533 14.779 22.282) 28.066 2.734 ( 1.587 2.749 -6.319) 7.071 2.734 ( 1.587 2.749 6.319) 7.071 2.794 ( 9.139 15.830 -19.889) 27.012 2.794 ( 9.139 15.830 19.889) 27.012 3.083 ( 0.039 0.068 -3.383) 3.384 3.083 ( 0.039 0.068 3.383) 3.384 3.209 ( 11.842 20.511 -10.305) 25.829 3.209 ( 11.842 20.511 10.305) 25.829 3.333 ( -0.478 -0.828 -3.403) 3.535 3.333 ( -0.478 -0.828 3.403) 3.535 3.613 ( -7.293 -12.632 -2.016) 14.725 3.613 ( -7.293 -12.632 2.016) 14.725 3.660 ( -5.753 -9.965 -2.678) 11.814 3.660 ( -5.753 -9.965 2.678) 11.814 3.981 ( -3.235 -5.602 -3.656) 7.431 3.981 ( -3.235 -5.602 3.656) 7.431 3.985 ( -3.918 -6.786 -1.552) 7.988 3.985 ( -3.918 -6.786 1.552) 7.988 4.476 ( -3.232 -5.599 -9.591) 11.566 4.476 ( -3.232 -5.599 9.591) 11.566 4.498 ( -2.047 -3.546 -10.507) 11.277 4.498 ( -2.047 -3.546 10.507) 11.277 5.669 ( -1.425 -2.468 -9.211) 9.642 5.669 ( -1.425 -2.468 9.211) 9.642 5.675 ( -0.218 -0.377 -8.105) 8.117 5.675 ( -0.218 -0.377 8.105) 8.117 5.805 ( 0.976 1.690 -8.862) 9.075 5.805 ( 0.976 1.690 8.862) 9.075 6.129 ( 2.037 3.527 -3.479) 5.357 6.129 ( 2.037 3.527 3.479) 5.357 6.397 ( -1.160 -2.009 -0.524) 2.379 6.397 ( -1.160 -2.009 0.524) 2.379 7.682 ( 2.634 4.561 -13.770) 14.743 7.682 ( 2.634 4.561 13.770) 14.743 7.703 ( 1.887 3.268 -7.876) 8.734 7.703 ( 1.887 3.268 7.876) 8.734 8.161 ( 3.685 6.383 -1.347) 7.493 8.161 ( 3.685 6.383 1.347) 7.493 8.526 ( 4.591 7.951 -21.690) 23.553 8.526 ( 4.591 7.951 21.690) 23.553 9.527 ( -4.026 -6.974 -1.334) 8.162 9.527 ( -4.026 -6.974 1.334) 8.162 9.641 ( -1.078 -1.867 -4.822) 5.282 9.641 ( -1.078 -1.867 4.822) 5.282 10.189 ( -4.257 -7.374 -18.426) 20.298 10.189 ( -4.257 -7.374 18.426) 20.298 10.215 ( -3.240 -5.612 -22.571) 23.483 10.215 ( -3.240 -5.612 22.571) 23.483 10.611 ( -2.499 -4.329 -4.224) 6.544 10.611 ( -2.499 -4.329 4.224) 6.544 10.724 ( 0.030 0.052 -7.892) 7.892 10.724 ( 0.030 0.052 7.892) 7.892 11.144 ( -3.171 -5.492 -3.742) 7.364 11.144 ( -3.171 -5.492 3.742) 7.364 11.287 ( -1.072 -1.857 -1.336) 2.526 11.287 ( -1.072 -1.857 1.336) 2.526 12.350 ( 1.459 2.528 -5.530) 6.253 12.350 ( 1.459 2.528 5.530) 6.253 12.811 ( 0.609 1.054 -9.898) 9.972 12.811 ( 0.609 1.054 9.898) 9.972 12.995 ( -1.126 -1.951 -10.923) 11.153 12.995 ( -1.126 -1.951 10.923) 11.153 13.666 ( 1.223 2.119 -3.535) 4.299 13.666 ( 1.223 2.119 3.535) 4.299 14.227 ( -1.056 -1.828 -2.921) 3.604 14.227 ( -1.056 -1.828 2.921) 3.604 14.744 ( 2.753 4.767 -1.902) 5.824 14.744 ( 2.753 4.767 1.902) 5.824 15.170 ( 4.387 7.598 -11.792) 14.698 15.170 ( 4.387 7.598 11.792) 14.698 15.416 ( -5.177 -8.967 -3.709) 10.999 15.416 ( -5.177 -8.967 3.709) 10.999 15.596 ( -1.671 -2.893 -1.891) 3.839 15.596 ( -1.671 -2.893 1.891) 3.839 16.541 ( 0.719 1.246 -3.524) 3.806 16.541 ( 0.719 1.246 3.524) 3.806 16.673 ( 2.489 4.311 -3.351) 6.001 16.673 ( 2.489 4.311 3.351) 6.001 17.664 ( -0.927 -1.606 -1.394) 2.320 17.664 ( -0.927 -1.606 1.394) 2.320 17.739 ( 1.197 2.073 -1.244) 2.697 17.739 ( 1.197 2.073 1.244) 2.697 18.103 ( 2.376 4.115 -5.492) 7.263 18.103 ( 2.376 4.115 5.492) 7.263 18.479 ( -6.942 -12.023 -11.423) 17.979 18.479 ( -6.942 -12.023 11.423) 17.979 ======================= Grid point 204 (31/36) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 10.347 12.714 -10.214) 19.314 1.758 ( 10.347 12.714 10.214) 19.314 1.869 ( 14.157 12.918 -13.576) 23.487 1.869 ( 14.157 12.918 13.576) 23.487 2.789 ( 1.700 0.478 -5.061) 5.360 2.789 ( 1.700 0.478 5.061) 5.360 2.973 ( -3.131 -1.260 -0.674) 3.442 2.973 ( -3.131 -1.260 0.674) 3.442 3.090 ( 1.317 -0.738 -1.623) 2.216 3.090 ( 1.317 -0.738 1.623) 2.216 3.289 ( -9.640 -9.902 -2.375) 14.023 3.289 ( -9.640 -9.902 2.375) 14.023 3.321 ( -6.671 -10.482 -2.947) 12.770 3.321 ( -6.671 -10.482 2.947) 12.770 3.429 ( 6.502 7.400 -4.220) 10.716 3.429 ( 6.502 7.400 4.220) 10.716 3.729 ( 4.563 5.553 -10.944) 13.093 3.729 ( 4.563 5.553 10.944) 13.093 3.806 ( -6.495 -5.014 -3.764) 9.027 3.806 ( -6.495 -5.014 3.764) 9.027 3.962 ( 9.209 8.986 -4.501) 13.631 3.962 ( 9.209 8.986 4.501) 13.631 4.377 ( -2.698 -2.117 -12.031) 12.510 4.377 ( -2.698 -2.117 12.031) 12.510 4.474 ( 1.031 1.968 -10.573) 10.804 4.474 ( 1.031 1.968 10.573) 10.804 5.600 ( -3.546 -1.372 -5.867) 6.991 5.600 ( -3.546 -1.372 5.867) 6.991 5.657 ( -1.277 -1.845 -5.494) 5.935 5.657 ( -1.277 -1.845 5.494) 5.935 5.827 ( 0.410 -0.265 -8.873) 8.887 5.827 ( 0.410 -0.265 8.873) 8.887 6.145 ( -4.443 1.060 -2.366) 5.144 6.145 ( -4.443 1.060 2.366) 5.144 6.394 ( 3.673 -2.323 -1.051) 4.471 6.394 ( 3.673 -2.323 1.051) 4.471 7.801 ( 4.154 6.613 -3.353) 8.499 7.801 ( 4.154 6.613 3.353) 8.499 7.830 ( 6.801 5.806 -4.007) 9.799 7.830 ( 6.801 5.806 4.007) 9.799 8.311 ( 3.773 7.921 -1.070) 8.838 8.311 ( 3.773 7.921 1.070) 8.838 8.607 ( 1.315 -1.041 -22.658) 22.720 8.607 ( 1.315 -1.041 22.658) 22.720 9.342 ( -7.250 -8.633 -4.528) 12.149 9.342 ( -7.250 -8.633 4.528) 12.149 9.579 ( -2.337 -4.503 -4.507) 6.786 9.579 ( -2.337 -4.503 4.507) 6.786 10.005 ( -7.402 -5.491 -16.858) 19.212 10.005 ( -7.402 -5.491 16.858) 19.212 10.103 ( -2.654 -5.460 -22.817) 23.610 10.103 ( -2.654 -5.460 22.817) 23.610 10.529 ( -1.547 -3.675 -4.933) 6.343 10.529 ( -1.547 -3.675 4.933) 6.343 10.714 ( -1.390 0.184 -9.629) 9.731 10.714 ( -1.390 0.184 9.629) 9.731 11.032 ( -5.215 -1.620 -5.305) 7.613 11.032 ( -5.215 -1.620 5.305) 7.613 11.239 ( -0.611 -3.789 -1.847) 4.260 11.239 ( -0.611 -3.789 1.847) 4.260 12.418 ( 2.233 3.562 -6.618) 7.840 12.418 ( 2.233 3.562 6.618) 7.840 12.832 ( -1.956 -1.078 -14.091) 14.266 12.832 ( -1.956 -1.078 14.091) 14.266 12.884 ( -0.873 -4.571 -10.598) 11.575 12.884 ( -0.873 -4.571 10.598) 11.575 13.849 ( 7.403 10.954 -7.570) 15.235 13.849 ( 7.403 10.954 7.570) 15.235 14.210 ( 1.503 -1.439 -5.699) 6.067 14.210 ( 1.503 -1.439 5.699) 6.067 14.832 ( 1.257 4.824 -1.498) 5.206 14.832 ( 1.257 4.824 1.498) 5.206 15.146 ( -5.947 -8.052 -14.388) 17.528 15.146 ( -5.947 -8.052 14.388) 17.528 15.306 ( -1.075 -1.130 -2.516) 2.960 15.306 ( -1.075 -1.130 2.516) 2.960 15.525 ( -2.219 -3.489 -1.717) 4.477 15.525 ( -2.219 -3.489 1.717) 4.477 16.611 ( 3.630 4.018 -4.474) 7.024 16.611 ( 3.630 4.018 4.474) 7.024 16.782 ( 4.398 4.873 -5.490) 8.557 16.782 ( 4.398 4.873 5.490) 8.557 17.589 ( -4.323 -5.158 -3.322) 7.506 17.589 ( -4.323 -5.158 3.322) 7.506 17.792 ( 1.976 2.443 -1.131) 3.340 17.792 ( 1.976 2.443 1.131) 3.340 18.128 ( -1.102 -2.452 -8.882) 9.280 18.128 ( -1.102 -2.452 8.882) 9.280 18.287 ( -3.962 -3.204 -6.962) 8.627 18.287 ( -3.962 -3.204 6.962) 8.627 ======================= Grid point 206 (32/36) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 13.176 10.311 -6.336) 17.890 2.089 ( 13.176 10.311 6.336) 17.890 2.246 ( 14.141 9.722 -8.790) 19.281 2.246 ( 14.141 9.722 8.790) 19.281 2.717 ( -8.244 -5.369 -4.262) 10.722 2.717 ( -8.244 -5.369 4.262) 10.722 2.821 ( -5.791 -7.057 -2.771) 9.541 2.821 ( -5.791 -7.057 2.771) 9.541 2.946 ( -8.322 -10.689 -3.828) 14.077 2.946 ( -8.322 -10.689 3.828) 14.077 3.091 ( -2.982 -3.478 -3.179) 5.576 3.091 ( -2.982 -3.478 3.179) 5.576 3.228 ( 3.604 -0.155 -1.227) 3.811 3.228 ( 3.604 -0.155 1.227) 3.811 3.507 ( -3.881 -5.114 -3.018) 7.094 3.507 ( -3.881 -5.114 3.018) 7.094 3.609 ( -5.061 -6.229 -2.825) 8.509 3.609 ( -5.061 -6.229 2.825) 8.509 3.888 ( 9.764 10.711 -0.469) 14.501 3.888 ( 9.764 10.711 0.469) 14.501 4.261 ( -1.034 3.831 -5.338) 6.651 4.261 ( -1.034 3.831 5.338) 6.651 4.363 ( 2.387 2.419 -5.956) 6.858 4.363 ( 2.387 2.419 5.956) 6.858 4.679 ( 14.816 17.174 -5.019) 23.230 4.679 ( 14.816 17.174 5.019) 23.230 5.484 ( -9.773 -1.993 -6.215) 11.752 5.484 ( -9.773 -1.993 6.215) 11.752 5.609 ( -1.590 0.137 -5.642) 5.864 5.609 ( -1.590 0.137 5.642) 5.864 5.804 ( -1.477 -3.419 -8.766) 9.524 5.804 ( -1.477 -3.419 8.766) 9.524 6.024 ( -6.413 -0.763 -2.161) 6.810 6.024 ( -6.413 -0.763 2.161) 6.810 6.451 ( 5.567 -4.589 -1.092) 7.297 6.451 ( 5.567 -4.589 1.092) 7.297 7.973 ( 6.538 7.726 -6.300) 11.922 7.973 ( 6.538 7.726 6.300) 11.922 8.026 ( 7.256 5.654 -3.103) 9.708 8.026 ( 7.256 5.654 3.103) 9.708 8.367 ( -6.133 2.767 -11.060) 12.946 8.367 ( -6.133 2.767 11.060) 12.946 8.639 ( 4.645 0.530 -9.652) 10.724 8.639 ( 4.645 0.530 9.652) 10.724 9.125 ( -5.889 -8.243 -6.162) 11.858 9.125 ( -5.889 -8.243 6.162) 11.858 9.469 ( -2.690 -7.186 -4.081) 8.691 9.469 ( -2.690 -7.186 4.081) 8.691 9.855 ( -4.670 -1.426 -17.880) 18.534 9.855 ( -4.670 -1.426 17.880) 18.534 10.021 ( -0.949 -4.009 -23.144) 23.508 10.021 ( -0.949 -4.009 23.144) 23.508 10.488 ( -0.961 0.089 -3.611) 3.737 10.488 ( -0.961 0.089 3.611) 3.737 10.680 ( -2.691 0.683 -8.840) 9.265 10.680 ( -2.691 0.683 8.840) 9.265 10.931 ( -4.655 0.022 -5.111) 6.913 10.931 ( -4.655 0.022 5.111) 6.913 11.201 ( 1.262 -4.477 -2.628) 5.342 11.201 ( 1.262 -4.477 2.628) 5.342 12.490 ( 1.410 3.756 -6.713) 7.820 12.490 ( 1.410 3.756 6.713) 7.820 12.713 ( -4.386 -3.156 -13.898) 14.912 12.713 ( -4.386 -3.156 13.898) 14.912 12.920 ( 4.205 -2.270 -11.589) 12.535 12.920 ( 4.205 -2.270 11.589) 12.535 14.049 ( 2.631 7.659 -5.252) 9.652 14.049 ( 2.631 7.659 5.252) 9.652 14.263 ( 4.788 0.653 -8.947) 10.168 14.263 ( 4.788 0.653 8.947) 10.168 14.866 ( -2.648 0.772 -2.894) 3.998 14.866 ( -2.648 0.772 2.894) 3.998 14.980 ( -2.335 -3.340 -13.810) 14.399 14.980 ( -2.335 -3.340 13.810) 14.399 15.248 ( -2.737 -2.827 -3.201) 5.072 15.248 ( -2.737 -2.827 3.201) 5.072 15.459 ( -1.039 -3.102 -1.372) 3.548 15.459 ( -1.039 -3.102 1.372) 3.548 16.716 ( 2.320 3.964 -4.174) 6.207 16.716 ( 2.320 3.964 4.174) 6.207 16.938 ( 7.914 4.673 -8.910) 12.801 16.938 ( 7.914 4.673 8.910) 12.801 17.401 ( -8.202 -8.293 -9.190) 14.850 17.401 ( -8.202 -8.293 9.190) 14.850 17.851 ( 1.400 2.469 -1.118) 3.051 17.851 ( 1.400 2.469 1.118) 3.051 18.077 ( -0.616 -1.799 -6.423) 6.698 18.077 ( -0.616 -1.799 6.423) 6.698 18.232 ( -1.794 -0.451 -4.841) 5.183 18.232 ( -1.794 -0.451 4.841) 5.183 ======================= Grid point 208 (33/36) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 0.354 -0.612 -6.161) 6.201 2.380 ( 0.354 -0.612 6.161) 6.201 2.484 ( 0.073 -0.127 -4.878) 4.880 2.484 ( 0.073 -0.127 4.878) 4.880 2.511 ( 1.174 -2.034 -5.725) 6.188 2.511 ( 1.174 -2.034 5.725) 6.188 2.663 ( 0.071 -0.124 -4.913) 4.915 2.663 ( 0.071 -0.124 4.913) 4.915 2.785 ( 1.034 -1.792 -6.052) 6.396 2.785 ( 1.034 -1.792 6.052) 6.396 3.057 ( 1.808 -3.132 -1.104) 3.781 3.057 ( 1.808 -3.132 1.104) 3.781 3.309 ( 0.619 -1.073 -1.292) 1.790 3.309 ( 0.619 -1.073 1.292) 1.790 3.399 ( 1.209 -2.095 -3.659) 4.386 3.399 ( 1.209 -2.095 3.659) 4.386 3.514 ( 1.996 -3.457 -2.246) 4.580 3.514 ( 1.996 -3.457 2.246) 4.580 4.142 ( -2.120 3.671 -11.377) 12.141 4.142 ( -2.120 3.671 11.377) 12.141 4.160 ( -1.843 3.193 -5.690) 6.780 4.160 ( -1.843 3.193 5.690) 6.780 4.394 ( -0.491 0.851 -10.057) 10.105 4.394 ( -0.491 0.851 10.057) 10.105 5.162 ( -3.155 5.465 -7.303) 9.651 5.162 ( -3.155 5.465 7.303) 9.651 5.165 ( -3.639 6.302 -6.036) 9.455 5.165 ( -3.638 6.302 6.036) 9.455 5.610 ( -1.573 2.725 -2.085) 3.774 5.610 ( -1.573 2.725 2.085) 3.774 5.742 ( 1.692 -2.930 -9.296) 9.893 5.742 ( 1.692 -2.930 9.296) 9.893 5.966 ( -0.011 0.019 -4.774) 4.774 5.966 ( -0.011 0.019 4.774) 4.774 6.479 ( 3.746 -6.489 -1.018) 7.562 6.479 ( 3.746 -6.489 1.018) 7.562 8.111 ( -0.553 0.957 -8.574) 8.645 8.111 ( -0.553 0.957 8.574) 8.645 8.200 ( -1.781 3.084 -11.409) 11.952 8.200 ( -1.781 3.084 11.409) 11.952 8.209 ( -1.547 2.679 -10.405) 10.855 8.209 ( -1.547 2.679 10.405) 10.855 8.706 ( -0.835 1.446 -2.596) 3.087 8.706 ( -0.835 1.446 2.596) 3.087 9.020 ( 2.344 -4.060 -7.882) 9.171 9.020 ( 2.344 -4.060 7.882) 9.171 9.390 ( 3.120 -5.404 -4.034) 7.431 9.390 ( 3.120 -5.404 4.034) 7.431 9.810 ( -0.778 1.348 -18.764) 18.829 9.810 ( -0.778 1.348 18.764) 18.829 9.991 ( 1.442 -2.498 -23.259) 23.437 9.991 ( 1.442 -2.498 23.259) 23.437 10.485 ( -1.613 2.794 -2.111) 3.856 10.485 ( -1.613 2.794 2.111) 3.856 10.653 ( -1.199 2.077 -7.388) 7.767 10.653 ( -1.199 2.077 7.388) 7.767 10.886 ( -0.564 0.977 -4.799) 4.929 10.886 ( -0.564 0.977 4.799) 4.929 11.190 ( 2.357 -4.083 -3.072) 5.627 11.190 ( 2.357 -4.083 3.072) 5.627 12.530 ( -1.559 2.700 -6.757) 7.441 12.530 ( -1.559 2.700 6.757) 7.441 12.648 ( 0.308 -0.534 -14.110) 14.123 12.648 ( 0.308 -0.534 14.110) 14.123 12.949 ( 2.521 -4.366 -12.047) 13.059 12.949 ( 2.521 -4.366 12.047) 13.059 14.105 ( -2.087 3.616 -4.886) 6.427 14.105 ( -2.087 3.616 4.886) 6.427 14.331 ( 0.124 -0.215 -9.993) 9.996 14.331 ( 0.124 -0.215 9.993) 9.996 14.808 ( 1.161 -2.011 -10.780) 11.027 14.808 ( 1.161 -2.011 10.780) 11.027 14.975 ( -1.393 2.413 -8.399) 8.849 14.975 ( -1.393 2.413 8.399) 8.849 15.197 ( 0.737 -1.276 -2.328) 2.755 15.197 ( 0.737 -1.276 2.328) 2.755 15.433 ( 1.127 -1.951 -1.606) 2.767 15.433 ( 1.127 -1.951 1.606) 2.767 16.757 ( -1.351 2.341 -4.137) 4.942 16.757 ( -1.351 2.341 4.137) 4.942 17.154 ( 1.331 -2.306 -10.840) 11.162 17.154 ( 1.331 -2.306 10.840) 11.162 17.161 ( 0.722 -1.251 -11.337) 11.429 17.161 ( 0.723 -1.251 11.337) 11.429 17.879 ( -0.908 1.572 -1.697) 2.485 17.879 ( -0.908 1.572 1.697) 2.485 18.067 ( 0.480 -0.832 -3.193) 3.335 18.067 ( 0.480 -0.832 3.193) 3.335 18.209 ( -0.166 0.287 -5.537) 5.547 18.209 ( -0.166 0.287 5.537) 5.547 ======================= Grid point 224 (34/36) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 7.094 12.287 -12.116) 18.657 2.018 ( 7.094 12.287 12.116) 18.657 2.164 ( 8.707 15.080 -15.039) 23.009 2.164 ( 8.707 15.080 15.039) 23.009 2.759 ( -2.882 -4.991 -3.504) 6.745 2.759 ( -2.882 -4.991 3.504) 6.745 2.845 ( -5.463 -9.462 -3.055) 11.344 2.845 ( -5.463 -9.462 3.055) 11.344 2.946 ( -6.070 -10.514 -3.972) 12.773 2.946 ( -6.070 -10.514 3.972) 12.773 3.124 ( -4.832 -8.369 -3.815) 10.389 3.124 ( -4.832 -8.369 3.815) 10.389 3.177 ( 0.729 1.262 -1.755) 2.281 3.177 ( 0.729 1.262 1.755) 2.281 3.510 ( -2.355 -4.079 -4.599) 6.583 3.510 ( -2.355 -4.079 4.599) 6.583 3.628 ( -5.588 -9.679 -4.209) 11.942 3.628 ( -5.588 -9.679 4.209) 11.942 3.855 ( 7.516 13.018 -1.720) 15.130 3.855 ( 7.516 13.018 1.720) 15.130 4.294 ( 6.337 10.976 -11.662) 17.223 4.294 ( 6.337 10.976 11.662) 17.223 4.350 ( -0.433 -0.750 -17.436) 17.458 4.350 ( -0.433 -0.750 17.436) 17.458 4.643 ( 10.212 17.688 -5.223) 21.081 4.643 ( 10.212 17.688 5.223) 21.081 5.579 ( -0.444 -0.768 -7.842) 7.892 5.579 ( -0.444 -0.768 7.842) 7.892 5.610 ( -1.684 -2.916 -9.598) 10.172 5.610 ( -1.684 -2.916 9.598) 10.172 5.797 ( -1.409 -2.440 -7.206) 7.737 5.797 ( -1.409 -2.440 7.206) 7.737 6.135 ( -2.188 -3.789 -2.790) 5.189 6.135 ( -2.188 -3.789 2.790) 5.189 6.321 ( -1.830 -3.169 -1.869) 4.109 6.321 ( -1.830 -3.169 1.869) 4.109 7.969 ( 5.081 8.801 -8.571) 13.295 7.969 ( 5.081 8.801 8.571) 13.295 7.973 ( 4.806 8.324 -2.123) 9.843 7.973 ( 4.806 8.324 2.123) 9.843 8.509 ( 5.792 10.032 -1.427) 11.672 8.509 ( 5.792 10.032 1.427) 11.672 8.530 ( -3.157 -5.468 -21.290) 22.207 8.530 ( -3.157 -5.468 21.290) 22.207 9.136 ( -6.087 -10.542 -4.635) 13.026 9.136 ( -6.087 -10.542 4.635) 13.026 9.449 ( -4.558 -7.894 -3.950) 9.935 9.449 ( -4.558 -7.894 3.950) 9.935 9.905 ( -2.304 -3.991 -17.097) 17.707 9.905 ( -2.304 -3.991 17.097) 17.707 9.996 ( -2.507 -4.343 -24.037) 24.555 9.996 ( -2.507 -4.343 24.037) 24.555 10.497 ( 0.519 0.899 -5.235) 5.337 10.497 ( 0.519 0.899 5.235) 5.337 10.708 ( -0.406 -0.703 -12.645) 12.671 10.708 ( -0.406 -0.703 12.645) 12.671 11.011 ( -0.698 -1.210 -4.098) 4.330 11.011 ( -0.698 -1.210 4.098) 4.330 11.135 ( -3.157 -5.469 -2.031) 6.634 11.135 ( -3.157 -5.469 2.031) 6.634 12.502 ( 2.480 4.295 -7.623) 9.095 12.502 ( 2.480 4.295 7.623) 9.095 12.749 ( -2.845 -4.927 -11.681) 12.993 12.749 ( -2.845 -4.927 11.681) 12.993 12.847 ( -0.306 -0.530 -10.449) 10.467 12.847 ( -0.306 -0.530 10.449) 10.467 14.085 ( 6.088 10.544 -10.378) 15.999 14.085 ( 6.088 10.544 10.378) 15.999 14.200 ( 0.503 0.871 -6.905) 6.978 14.200 ( 0.503 0.871 6.905) 6.978 14.928 ( 2.413 4.179 -0.925) 4.913 14.928 ( 2.413 4.179 0.925) 4.913 14.956 ( -5.295 -9.171 -14.422) 17.893 14.956 ( -5.295 -9.171 14.422) 17.893 15.260 ( -2.044 -3.541 -3.857) 5.621 15.260 ( -2.044 -3.541 3.857) 5.621 15.449 ( -2.015 -3.491 -2.010) 4.504 15.449 ( -2.015 -3.491 2.010) 4.504 16.717 ( 3.351 5.805 -6.906) 9.624 16.717 ( 3.351 5.805 6.906) 9.624 16.888 ( 3.058 5.297 -8.458) 10.438 16.888 ( 3.058 5.297 8.458) 10.438 17.430 ( -5.662 -9.807 -9.146) 14.556 17.430 ( -5.662 -9.807 9.146) 14.556 17.852 ( 1.888 3.271 -1.054) 3.921 17.852 ( 1.888 3.271 1.054) 3.921 18.070 ( -1.209 -2.094 -7.147) 7.545 18.070 ( -1.209 -2.094 7.147) 7.545 18.249 ( -0.877 -1.519 -4.660) 4.980 18.249 ( -0.877 -1.519 4.660) 4.980 ======================= Grid point 226 (35/36) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 9.343 6.574 -8.610) 14.305 2.266 ( 9.343 6.574 8.610) 14.305 2.432 ( 5.952 6.482 -10.872) 13.987 2.432 ( 5.952 6.482 10.872) 13.987 2.561 ( -7.564 -8.955 -6.211) 13.265 2.561 ( -7.564 -8.955 6.211) 13.265 2.690 ( -1.785 -1.864 -6.952) 7.416 2.690 ( -1.785 -1.864 6.952) 7.416 2.796 ( -4.964 -4.312 -7.225) 9.769 2.796 ( -4.964 -4.312 7.225) 9.769 2.986 ( -0.573 -6.534 -3.253) 7.322 2.986 ( -0.573 -6.534 3.253) 7.322 3.255 ( 4.366 2.693 -3.123) 6.006 3.255 ( 4.366 2.693 3.123) 6.006 3.393 ( -3.619 -5.058 -4.340) 7.584 3.393 ( -3.619 -5.058 4.340) 7.584 3.458 ( -2.120 -7.193 -3.019) 8.084 3.458 ( -2.120 -7.193 3.019) 8.084 4.133 ( 6.938 11.298 -9.105) 16.084 4.133 ( 6.938 11.298 9.105) 16.084 4.301 ( -5.770 1.070 -14.349) 15.503 4.301 ( -5.770 1.070 14.349) 15.503 4.392 ( 1.449 -0.244 -13.966) 14.043 4.392 ( 1.449 -0.244 13.966) 14.043 5.103 ( 13.602 21.040 -6.855) 25.974 5.103 ( 13.602 21.040 6.855) 25.974 5.459 ( -12.745 -0.581 -8.189) 15.160 5.459 ( -12.745 -0.581 8.189) 15.160 5.622 ( 4.490 -1.195 -7.996) 9.247 5.622 ( 4.490 -1.195 7.996) 9.247 5.733 ( -4.137 -0.743 -4.672) 6.285 5.733 ( -4.137 -0.743 4.672) 6.285 5.995 ( -5.539 -2.969 -2.185) 6.654 5.995 ( -5.539 -2.969 2.185) 6.654 6.299 ( 5.218 -8.864 -1.867) 10.454 6.299 ( 5.218 -8.864 1.867) 10.454 8.124 ( 2.479 6.061 -7.133) 9.682 8.124 ( 2.479 6.061 7.133) 9.682 8.163 ( 6.619 7.577 -11.143) 15.013 8.163 ( 6.619 7.577 11.143) 15.013 8.363 ( -8.748 -3.514 -16.457) 18.966 8.363 ( -8.748 -3.514 16.457) 18.966 8.724 ( 4.869 7.827 -1.887) 9.409 8.724 ( 4.869 7.827 1.887) 9.409 8.953 ( -2.525 -7.547 -3.801) 8.819 8.953 ( -2.525 -7.547 3.801) 8.819 9.281 ( -1.621 -10.465 -3.253) 11.078 9.281 ( -1.621 -10.465 3.253) 11.078 9.848 ( -1.929 0.597 -19.805) 19.908 9.848 ( -1.929 0.597 19.805) 19.908 9.937 ( 0.506 -3.664 -23.081) 23.376 9.937 ( 0.506 -3.664 23.081) 23.376 10.548 ( 0.293 5.091 -3.390) 6.124 10.548 ( 0.293 5.091 3.390) 6.124 10.692 ( -0.997 0.415 -13.477) 13.520 10.692 ( -0.997 0.415 13.477) 13.520 10.943 ( -5.086 0.850 -1.863) 5.483 10.943 ( -5.086 0.850 1.863) 5.483 11.075 ( 3.495 -7.144 -2.865) 8.453 11.075 ( 3.495 -7.144 2.865) 8.453 12.584 ( 1.124 5.044 -6.823) 8.559 12.584 ( 1.124 5.044 6.823) 8.559 12.662 ( -3.228 -1.432 -10.384) 10.968 12.662 ( -3.228 -1.432 10.384) 10.968 12.838 ( 2.733 -5.321 -8.774) 10.619 12.838 ( 2.733 -5.321 8.774) 10.619 14.193 ( -2.076 5.812 -8.264) 10.314 14.193 ( -2.076 5.812 8.264) 10.314 14.290 ( 5.103 1.398 -10.343) 11.618 14.290 ( 5.103 1.398 10.343) 11.618 14.795 ( -3.145 -4.701 -15.951) 16.924 14.795 ( -3.145 -4.701 15.951) 16.924 15.010 ( 1.365 3.744 -1.636) 4.308 15.010 ( 1.365 3.744 1.636) 4.308 15.177 ( -1.754 -3.956 -2.993) 5.261 15.177 ( -1.754 -3.956 2.993) 5.261 15.396 ( -0.137 -2.590 -1.589) 3.041 15.396 ( -0.137 -2.590 1.589) 3.041 16.816 ( 0.015 5.579 -7.644) 9.464 16.816 ( 0.015 5.579 7.644) 9.464 17.017 ( 7.364 2.768 -10.914) 13.454 17.017 ( 7.364 2.768 10.914) 13.454 17.214 ( -6.793 -9.111 -12.004) 16.530 17.214 ( -6.793 -9.111 12.004) 16.530 17.914 ( 0.414 3.543 -1.244) 3.778 17.914 ( 0.414 3.543 1.244) 3.778 18.043 ( 0.207 -1.883 -3.434) 3.921 18.043 ( 0.207 -1.883 3.434) 3.921 18.219 ( -0.854 -0.680 -5.782) 5.884 18.219 ( -0.854 -0.680 5.782) 5.884 ======================= Grid point 244 (36/36) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -0.000 -0.000 -6.710) 6.710 2.343 ( -0.000 -0.000 6.710) 6.710 2.463 ( -0.445 -0.771 -8.237) 8.285 2.463 ( 0.445 0.771 -8.237) 8.285 2.463 ( -0.445 -0.771 8.237) 8.285 2.463 ( 0.445 0.771 8.237) 8.285 2.745 ( -1.114 -1.929 -8.334) 8.626 2.745 ( 1.114 1.929 -8.334) 8.626 2.745 ( -1.114 -1.929 8.334) 8.626 2.745 ( 1.114 1.929 8.334) 8.626 2.874 ( -0.000 -0.000 -4.543) 4.543 2.874 ( -0.000 -0.000 4.543) 4.543 3.333 ( 0.000 0.001 -3.208) 3.208 3.333 ( 0.000 0.000 3.208) 3.208 3.334 ( -0.580 -1.005 -5.158) 5.287 3.334 ( 0.580 1.005 -5.158) 5.287 3.334 ( -0.580 -1.005 5.158) 5.287 3.334 ( 0.580 1.005 5.158) 5.287 4.302 ( -1.513 -2.621 -17.520) 17.779 4.302 ( 1.513 2.621 -17.520) 17.779 4.302 ( -1.513 -2.621 17.520) 17.779 4.302 ( 1.513 2.621 17.520) 17.779 4.356 ( -0.000 -0.000 -14.595) 14.595 4.356 ( -0.000 -0.000 14.595) 14.595 5.441 ( -3.062 -5.304 -9.567) 11.360 5.441 ( 3.062 5.304 -9.567) 11.360 5.441 ( -3.062 -5.304 9.567) 11.360 5.441 ( 3.062 5.304 9.567) 11.360 5.499 ( -0.000 -0.000 -10.499) 10.499 5.499 ( -0.000 -0.000 10.499) 10.499 5.857 ( -4.813 -8.336 -3.275) 10.168 5.857 ( -4.813 -8.336 3.275) 10.168 5.857 ( 4.813 8.336 -3.275) 10.168 5.857 ( 4.813 8.336 3.275) 10.168 6.188 ( -0.000 -0.000 -3.893) 3.893 6.188 ( -0.000 -0.000 3.893) 3.893 8.238 ( -1.863 -3.226 -10.334) 10.985 8.238 ( 1.863 3.226 -10.334) 10.985 8.238 ( -1.863 -3.226 10.334) 10.985 8.238 ( 1.863 3.226 10.334) 10.985 8.287 ( 0.000 0.000 -21.767) 21.767 8.287 ( 0.000 0.000 21.767) 21.767 8.862 ( -0.200 -0.347 -1.840) 1.883 8.862 ( 0.200 0.347 -1.840) 1.883 8.862 ( -0.200 -0.347 1.840) 1.883 8.862 ( 0.200 0.347 1.840) 1.883 9.119 ( 0.000 0.000 -2.867) 2.867 9.119 ( -0.000 -0.000 2.867) 2.867 9.877 ( -1.079 -1.868 -21.937) 22.043 9.877 ( 1.079 1.868 -21.937) 22.043 9.877 ( -1.079 -1.868 21.937) 22.043 9.877 ( 1.079 1.868 21.937) 22.043 10.628 ( -0.000 -0.000 -3.432) 3.432 10.628 ( -0.000 -0.000 3.432) 3.432 10.696 ( -0.000 -0.000 -15.235) 15.235 10.696 ( -0.000 -0.000 15.235) 15.235 10.964 ( -1.051 -1.820 -2.575) 3.324 10.964 ( 1.051 1.820 -2.575) 3.324 10.964 ( -1.051 -1.820 2.575) 3.324 10.964 ( 1.051 1.820 2.575) 3.324 12.630 ( -0.000 -0.000 -13.462) 13.462 12.630 ( -0.000 -0.000 13.462) 13.462 12.717 ( -2.974 -5.152 -6.799) 9.034 12.717 ( 2.974 5.152 -6.799) 9.034 12.717 ( -2.974 -5.152 6.799) 9.034 12.717 ( 2.974 5.152 6.799) 9.034 14.282 ( -1.295 -2.244 -10.298) 10.619 14.282 ( 1.295 2.244 -10.298) 10.619 14.282 ( -1.295 -2.244 10.298) 10.619 14.282 ( 1.295 2.244 10.298) 10.619 14.741 ( -0.000 -0.000 -18.964) 18.964 14.741 ( -0.000 -0.000 18.964) 18.964 15.092 ( -2.077 -3.598 -2.016) 4.618 15.092 ( -2.077 -3.598 2.016) 4.618 15.092 ( 2.077 3.598 -2.016) 4.618 15.092 ( 2.077 3.598 2.016) 4.618 15.367 ( -0.000 -0.000 -1.807) 1.807 15.367 ( -0.000 -0.000 1.807) 1.807 16.903 ( -0.000 -0.000 -9.250) 9.250 16.903 ( -0.000 -0.000 9.250) 9.250 17.067 ( -1.896 -3.283 -12.179) 12.756 17.067 ( 1.896 3.283 -12.179) 12.756 17.067 ( -1.896 -3.283 12.179) 12.756 17.067 ( 1.896 3.283 12.179) 12.756 17.988 ( -1.686 -2.921 -1.900) 3.871 17.988 ( -1.686 -2.921 1.900) 3.871 17.988 ( 1.686 2.921 -1.900) 3.871 17.988 ( 1.686 2.921 1.900) 3.871 18.211 ( -0.000 -0.000 -6.269) 6.269 18.211 ( -0.000 -0.000 6.269) 6.269 =================== 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 3/29160 10.0 6406.597 6406.597 4744.391 0.000 -0.000 -0.000 3/29160 20.0 1600.363 1600.363 1502.544 0.000 -0.000 -0.000 3/29160 30.0 523.867 523.867 518.574 0.000 -0.000 0.000 3/29160 40.0 261.433 261.433 263.604 0.000 -0.000 0.000 3/29160 50.0 160.529 160.529 163.200 0.000 -0.000 0.000 3/29160 60.0 110.731 110.731 112.999 0.000 -0.000 0.000 3/29160 70.0 82.162 82.162 83.966 0.000 -0.000 0.000 3/29160 80.0 64.112 64.112 65.527 0.000 -0.000 0.000 3/29160 90.0 51.918 51.918 53.029 0.000 -0.000 0.000 3/29160 100.0 43.258 43.258 44.138 0.000 -0.000 -0.000 3/29160 110.0 36.864 36.864 37.569 0.000 -0.000 -0.000 3/29160 120.0 31.993 31.993 32.565 0.000 -0.000 -0.000 3/29160 130.0 28.186 28.186 28.654 0.000 -0.000 -0.000 3/29160 140.0 25.143 25.143 25.533 0.000 -0.000 -0.000 3/29160 150.0 22.667 22.667 22.995 0.000 -0.000 -0.000 3/29160 160.0 20.619 20.619 20.899 0.000 -0.000 -0.000 3/29160 170.0 18.901 18.901 19.143 0.000 -0.000 -0.000 3/29160 180.0 17.443 17.443 17.654 0.000 -0.000 -0.000 3/29160 190.0 16.191 16.191 16.378 0.000 -0.000 -0.000 3/29160 200.0 15.106 15.106 15.273 0.000 -0.000 -0.000 3/29160 210.0 14.158 14.158 14.309 0.000 -0.000 -0.000 3/29160 220.0 13.323 13.323 13.460 0.000 -0.000 -0.000 3/29160 230.0 12.581 12.581 12.707 0.000 -0.000 -0.000 3/29160 240.0 11.919 11.919 12.035 0.000 -0.000 -0.000 3/29160 250.0 11.325 11.325 11.433 0.000 -0.000 -0.000 3/29160 260.0 10.788 10.788 10.889 0.000 -0.000 -0.000 3/29160 270.0 10.301 10.301 10.396 0.000 -0.000 -0.000 3/29160 280.0 9.857 9.857 9.947 0.000 -0.000 -0.000 3/29160 290.0 9.450 9.450 9.536 0.000 -0.000 -0.000 3/29160 300.0 9.077 9.077 9.158 0.000 -0.000 -0.000 3/29160 310.0 8.733 8.733 8.811 0.000 -0.000 -0.000 3/29160 320.0 8.415 8.415 8.489 0.000 -0.000 -0.000 3/29160 330.0 8.120 8.120 8.191 0.000 -0.000 -0.000 3/29160 340.0 7.845 7.845 7.914 0.000 -0.000 -0.000 3/29160 350.0 7.589 7.589 7.656 0.000 -0.000 -0.000 3/29160 360.0 7.350 7.350 7.414 0.000 -0.000 -0.000 3/29160 370.0 7.126 7.126 7.188 0.000 -0.000 -0.000 3/29160 380.0 6.915 6.915 6.976 0.000 -0.000 -0.000 3/29160 390.0 6.717 6.717 6.776 0.000 -0.000 -0.000 3/29160 400.0 6.530 6.530 6.587 0.000 -0.000 -0.000 3/29160 410.0 6.354 6.354 6.409 0.000 -0.000 -0.000 3/29160 420.0 6.187 6.187 6.241 0.000 -0.000 -0.000 3/29160 430.0 6.029 6.029 6.082 0.000 -0.000 -0.000 3/29160 440.0 5.879 5.879 5.931 0.000 -0.000 -0.000 3/29160 450.0 5.737 5.737 5.787 0.000 -0.000 -0.000 3/29160 460.0 5.601 5.601 5.650 0.000 -0.000 -0.000 3/29160 470.0 5.472 5.472 5.520 0.000 -0.000 -0.000 3/29160 480.0 5.349 5.349 5.396 0.000 -0.000 -0.000 3/29160 490.0 5.231 5.231 5.278 0.000 -0.000 -0.000 3/29160 500.0 5.119 5.119 5.164 0.000 -0.000 -0.000 3/29160 510.0 5.012 5.012 5.056 0.000 -0.000 -0.000 3/29160 520.0 4.909 4.909 4.952 0.000 -0.000 -0.000 3/29160 530.0 4.810 4.810 4.852 0.000 -0.000 -0.000 3/29160 540.0 4.715 4.715 4.757 0.000 -0.000 -0.000 3/29160 550.0 4.624 4.624 4.665 0.000 -0.000 -0.000 3/29160 560.0 4.536 4.536 4.577 0.000 -0.000 -0.000 3/29160 570.0 4.452 4.452 4.492 0.000 -0.000 -0.000 3/29160 580.0 4.371 4.371 4.410 0.000 -0.000 -0.000 3/29160 590.0 4.293 4.293 4.332 0.000 -0.000 -0.000 3/29160 600.0 4.218 4.218 4.256 0.000 -0.000 -0.000 3/29160 610.0 4.145 4.145 4.182 0.000 -0.000 -0.000 3/29160 620.0 4.075 4.075 4.112 0.000 -0.000 -0.000 3/29160 630.0 4.007 4.007 4.043 0.000 -0.000 -0.000 3/29160 640.0 3.942 3.942 3.977 0.000 -0.000 -0.000 3/29160 650.0 3.878 3.878 3.913 0.000 -0.000 -0.000 3/29160 660.0 3.817 3.817 3.852 0.000 -0.000 -0.000 3/29160 670.0 3.758 3.758 3.792 0.000 -0.000 -0.000 3/29160 680.0 3.700 3.700 3.734 0.000 -0.000 -0.000 3/29160 690.0 3.645 3.645 3.677 0.000 -0.000 -0.000 3/29160 700.0 3.590 3.590 3.623 0.000 -0.000 -0.000 3/29160 710.0 3.538 3.538 3.570 0.000 -0.000 -0.000 3/29160 720.0 3.487 3.487 3.519 0.000 -0.000 -0.000 3/29160 730.0 3.438 3.438 3.469 0.000 -0.000 -0.000 3/29160 740.0 3.389 3.389 3.420 0.000 -0.000 -0.000 3/29160 750.0 3.343 3.343 3.373 0.000 -0.000 -0.000 3/29160 760.0 3.297 3.297 3.327 0.000 -0.000 -0.000 3/29160 770.0 3.253 3.253 3.283 0.000 -0.000 -0.000 3/29160 780.0 3.210 3.210 3.239 0.000 -0.000 -0.000 3/29160 790.0 3.168 3.168 3.197 0.000 -0.000 -0.000 3/29160 800.0 3.127 3.127 3.156 0.000 -0.000 -0.000 3/29160 810.0 3.088 3.088 3.116 0.000 -0.000 -0.000 3/29160 820.0 3.049 3.049 3.077 0.000 -0.000 -0.000 3/29160 830.0 3.011 3.011 3.039 0.000 -0.000 -0.000 3/29160 840.0 2.974 2.974 3.002 0.000 -0.000 -0.000 3/29160 850.0 2.939 2.939 2.965 0.000 -0.000 -0.000 3/29160 860.0 2.903 2.903 2.930 0.000 -0.000 -0.000 3/29160 870.0 2.869 2.869 2.896 0.000 -0.000 -0.000 3/29160 880.0 2.836 2.836 2.862 0.000 -0.000 -0.000 3/29160 890.0 2.803 2.803 2.829 0.000 -0.000 -0.000 3/29160 900.0 2.771 2.771 2.797 0.000 -0.000 -0.000 3/29160 910.0 2.740 2.740 2.765 0.000 -0.000 -0.000 3/29160 920.0 2.710 2.710 2.735 0.000 -0.000 -0.000 3/29160 930.0 2.680 2.680 2.705 0.000 -0.000 -0.000 3/29160 940.0 2.651 2.651 2.675 0.000 -0.000 -0.000 3/29160 950.0 2.622 2.622 2.646 0.000 -0.000 -0.000 3/29160 960.0 2.594 2.594 2.618 0.000 -0.000 -0.000 3/29160 970.0 2.567 2.567 2.591 0.000 -0.000 -0.000 3/29160 980.0 2.540 2.540 2.564 0.000 -0.000 -0.000 3/29160 990.0 2.514 2.514 2.537 0.000 -0.000 -0.000 3/29160 1000.0 2.489 2.489 2.512 0.000 -0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:46:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|