----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:39:19]------------------------- 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: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.537310594246089 0.000000000000000 0.000000000000000 b 0.000000000000000 6.560066619999998 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): *1 B 0.26598361345595 0.87221054912706 0.87349033561462 10.811 2 B 0.73401638654405 0.37221054912706 0.62650966438538 10.811 3 B 0.73401638654405 0.12778945087294 0.12650966438538 10.811 4 B 0.26598361345595 0.62778945087294 0.37349033561463 10.811 *5 S 0.22244580200175 0.05742340970707 0.76972704570076 32.065 6 S 0.77755419799825 0.55742340970707 0.73027295429924 32.065 7 S 0.77755419799825 0.94257659029293 0.23027295429924 32.065 8 S 0.22244580200175 0.44257659029293 0.26972704570076 32.065 *9 S 0.40968127229603 0.70970407802408 0.88319982844050 32.065 10 S 0.59031872770397 0.20970407802408 0.61680017155950 32.065 11 S 0.59031872770397 0.29029592197592 0.11680017155950 32.065 12 S 0.40968127229603 0.79029592197592 0.38319982844050 32.065 *13 S 0.16243730620569 0.65507497947689 0.46517310885808 32.065 14 S 0.83756269379431 0.15507497947689 0.03482689114192 32.065 15 S 0.83756269379431 0.34492502052311 0.53482689114192 32.065 16 S 0.16243730620569 0.84492502052311 0.96517310885808 32.065 *17 Cs 0.24915683810232 0.34999630429230 0.00875278725678 132.905 18 Cs 0.75084316189768 0.84999630429230 0.49124721274322 132.905 19 Cs 0.75084316189768 0.65000369570770 0.99124721274322 132.905 20 Cs 0.24915683810232 0.15000369570770 0.50875278725678 132.905 *21 Cs 0.46417502031155 0.71444816163884 0.64236199588736 132.905 22 Cs 0.53582497968845 0.21444816163884 0.85763800411264 132.905 23 Cs 0.53582497968845 0.28555183836116 0.35763800411264 132.905 24 Cs 0.46417502031155 0.78555183836116 0.14236199588736 132.905 *25 Cs 0.09726243657796 0.55203631103168 0.69881603349753 132.905 26 Cs 0.90273756342204 0.05203631103168 0.80118396650247 132.905 27 Cs 0.90273756342204 0.44796368896832 0.30118396650247 132.905 28 Cs 0.09726243657796 0.94796368896832 0.19881603349753 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.537310594246089 0.000000000000000 0.000000000000000 b 0.000000000000000 6.560066619999998 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): *1 B 0.26598361345595 0.87221054912706 0.87349033561462 10.811 > 1 2 B 0.73401638654405 0.37221054912706 0.62650966438538 10.811 > 2 3 B 0.73401638654405 0.12778945087294 0.12650966438538 10.811 > 3 4 B 0.26598361345595 0.62778945087294 0.37349033561463 10.811 > 4 *5 S 0.22244580200175 0.05742340970707 0.76972704570076 32.065 > 5 6 S 0.77755419799825 0.55742340970707 0.73027295429924 32.065 > 6 7 S 0.77755419799825 0.94257659029293 0.23027295429924 32.065 > 7 8 S 0.22244580200175 0.44257659029293 0.26972704570076 32.065 > 8 *9 S 0.40968127229603 0.70970407802408 0.88319982844050 32.065 > 9 10 S 0.59031872770397 0.20970407802408 0.61680017155950 32.065 > 10 11 S 0.59031872770397 0.29029592197592 0.11680017155950 32.065 > 11 12 S 0.40968127229603 0.79029592197592 0.38319982844050 32.065 > 12 *13 S 0.16243730620569 0.65507497947689 0.46517310885808 32.065 > 13 14 S 0.83756269379431 0.15507497947689 0.03482689114192 32.065 > 14 15 S 0.83756269379431 0.34492502052311 0.53482689114192 32.065 > 15 16 S 0.16243730620569 0.84492502052311 0.96517310885808 32.065 > 16 *17 Cs 0.24915683810232 0.34999630429230 0.00875278725678 132.905 > 17 18 Cs 0.75084316189768 0.84999630429230 0.49124721274322 132.905 > 18 19 Cs 0.75084316189768 0.65000369570770 0.99124721274322 132.905 > 19 20 Cs 0.24915683810232 0.15000369570770 0.50875278725678 132.905 > 20 *21 Cs 0.46417502031155 0.71444816163884 0.64236199588736 132.905 > 21 22 Cs 0.53582497968845 0.21444816163884 0.85763800411264 132.905 > 22 23 Cs 0.53582497968845 0.28555183836116 0.35763800411264 132.905 > 23 24 Cs 0.46417502031155 0.78555183836116 0.14236199588736 132.905 > 24 *25 Cs 0.09726243657796 0.55203631103168 0.69881603349753 132.905 > 25 26 Cs 0.90273756342204 0.05203631103168 0.80118396650247 132.905 > 26 27 Cs 0.90273756342204 0.44796368896832 0.30118396650247 132.905 > 27 28 Cs 0.09726243657796 0.94796368896832 0.19881603349753 132.905 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.074621188492177 0.000000000000000 0.000000000000000 b 0.000000000000000 13.120133239999996 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): *1 B 0.13299180672797 0.43610527456353 0.87349033561462 10.811 > 1 2 B 0.63299180672797 0.43610527456353 0.87349033561462 10.811 > 1 3 B 0.13299180672797 0.93610527456353 0.87349033561462 10.811 > 1 4 B 0.63299180672797 0.93610527456353 0.87349033561462 10.811 > 1 5 B 0.36700819327203 0.18610527456353 0.62650966438538 10.811 > 2 6 B 0.86700819327203 0.18610527456353 0.62650966438538 10.811 > 2 7 B 0.36700819327203 0.68610527456353 0.62650966438538 10.811 > 2 8 B 0.86700819327203 0.68610527456353 0.62650966438538 10.811 > 2 9 B 0.36700819327203 0.06389472543647 0.12650966438538 10.811 > 3 10 B 0.86700819327203 0.06389472543647 0.12650966438538 10.811 > 3 11 B 0.36700819327203 0.56389472543647 0.12650966438538 10.811 > 3 12 B 0.86700819327203 0.56389472543647 0.12650966438538 10.811 > 3 13 B 0.13299180672797 0.31389472543647 0.37349033561463 10.811 > 4 14 B 0.63299180672797 0.31389472543647 0.37349033561463 10.811 > 4 15 B 0.13299180672797 0.81389472543647 0.37349033561463 10.811 > 4 16 B 0.63299180672797 0.81389472543647 0.37349033561463 10.811 > 4 *17 S 0.11122290100087 0.02871170485354 0.76972704570076 32.065 > 5 18 S 0.61122290100087 0.02871170485354 0.76972704570076 32.065 > 5 19 S 0.11122290100087 0.52871170485354 0.76972704570076 32.065 > 5 20 S 0.61122290100087 0.52871170485354 0.76972704570076 32.065 > 5 21 S 0.38877709899913 0.27871170485354 0.73027295429924 32.065 > 6 22 S 0.88877709899913 0.27871170485354 0.73027295429924 32.065 > 6 23 S 0.38877709899913 0.77871170485354 0.73027295429924 32.065 > 6 24 S 0.88877709899913 0.77871170485354 0.73027295429924 32.065 > 6 25 S 0.38877709899913 0.47128829514646 0.23027295429924 32.065 > 7 26 S 0.88877709899913 0.47128829514646 0.23027295429924 32.065 > 7 27 S 0.38877709899913 0.97128829514646 0.23027295429924 32.065 > 7 28 S 0.88877709899913 0.97128829514646 0.23027295429924 32.065 > 7 29 S 0.11122290100087 0.22128829514646 0.26972704570076 32.065 > 8 30 S 0.61122290100087 0.22128829514646 0.26972704570076 32.065 > 8 31 S 0.11122290100087 0.72128829514646 0.26972704570076 32.065 > 8 32 S 0.61122290100087 0.72128829514646 0.26972704570076 32.065 > 8 *33 S 0.20484063614801 0.35485203901204 0.88319982844050 32.065 > 9 34 S 0.70484063614801 0.35485203901204 0.88319982844050 32.065 > 9 35 S 0.20484063614801 0.85485203901204 0.88319982844050 32.065 > 9 36 S 0.70484063614801 0.85485203901204 0.88319982844050 32.065 > 9 37 S 0.29515936385199 0.10485203901204 0.61680017155950 32.065 > 10 38 S 0.79515936385199 0.10485203901204 0.61680017155950 32.065 > 10 39 S 0.29515936385199 0.60485203901204 0.61680017155950 32.065 > 10 40 S 0.79515936385199 0.60485203901204 0.61680017155950 32.065 > 10 41 S 0.29515936385199 0.14514796098796 0.11680017155950 32.065 > 11 42 S 0.79515936385199 0.14514796098796 0.11680017155950 32.065 > 11 43 S 0.29515936385199 0.64514796098796 0.11680017155950 32.065 > 11 44 S 0.79515936385199 0.64514796098796 0.11680017155950 32.065 > 11 45 S 0.20484063614801 0.39514796098796 0.38319982844050 32.065 > 12 46 S 0.70484063614801 0.39514796098796 0.38319982844050 32.065 > 12 47 S 0.20484063614801 0.89514796098796 0.38319982844050 32.065 > 12 48 S 0.70484063614801 0.89514796098796 0.38319982844050 32.065 > 12 *49 S 0.08121865310284 0.32753748973844 0.46517310885808 32.065 > 13 50 S 0.58121865310284 0.32753748973844 0.46517310885808 32.065 > 13 51 S 0.08121865310284 0.82753748973844 0.46517310885808 32.065 > 13 52 S 0.58121865310284 0.82753748973844 0.46517310885808 32.065 > 13 53 S 0.41878134689716 0.07753748973845 0.03482689114192 32.065 > 14 54 S 0.91878134689716 0.07753748973845 0.03482689114192 32.065 > 14 55 S 0.41878134689716 0.57753748973844 0.03482689114192 32.065 > 14 56 S 0.91878134689716 0.57753748973844 0.03482689114192 32.065 > 14 57 S 0.41878134689716 0.17246251026156 0.53482689114192 32.065 > 15 58 S 0.91878134689716 0.17246251026156 0.53482689114192 32.065 > 15 59 S 0.41878134689716 0.67246251026156 0.53482689114192 32.065 > 15 60 S 0.91878134689716 0.67246251026156 0.53482689114192 32.065 > 15 61 S 0.08121865310284 0.42246251026156 0.96517310885808 32.065 > 16 62 S 0.58121865310284 0.42246251026156 0.96517310885808 32.065 > 16 63 S 0.08121865310284 0.92246251026156 0.96517310885808 32.065 > 16 64 S 0.58121865310284 0.92246251026156 0.96517310885808 32.065 > 16 *65 Cs 0.12457841905116 0.17499815214615 0.00875278725678 132.905 > 17 66 Cs 0.62457841905116 0.17499815214615 0.00875278725678 132.905 > 17 67 Cs 0.12457841905116 0.67499815214615 0.00875278725678 132.905 > 17 68 Cs 0.62457841905116 0.67499815214615 0.00875278725678 132.905 > 17 69 Cs 0.37542158094884 0.42499815214615 0.49124721274322 132.905 > 18 70 Cs 0.87542158094884 0.42499815214615 0.49124721274322 132.905 > 18 71 Cs 0.37542158094884 0.92499815214615 0.49124721274322 132.905 > 18 72 Cs 0.87542158094884 0.92499815214615 0.49124721274322 132.905 > 18 73 Cs 0.37542158094884 0.32500184785385 0.99124721274322 132.905 > 19 74 Cs 0.87542158094884 0.32500184785385 0.99124721274322 132.905 > 19 75 Cs 0.37542158094884 0.82500184785385 0.99124721274322 132.905 > 19 76 Cs 0.87542158094884 0.82500184785385 0.99124721274322 132.905 > 19 77 Cs 0.12457841905116 0.07500184785385 0.50875278725678 132.905 > 20 78 Cs 0.62457841905116 0.07500184785385 0.50875278725678 132.905 > 20 79 Cs 0.12457841905116 0.57500184785385 0.50875278725678 132.905 > 20 80 Cs 0.62457841905116 0.57500184785385 0.50875278725678 132.905 > 20 *81 Cs 0.23208751015578 0.35722408081942 0.64236199588736 132.905 > 21 82 Cs 0.73208751015578 0.35722408081942 0.64236199588736 132.905 > 21 83 Cs 0.23208751015578 0.85722408081942 0.64236199588736 132.905 > 21 84 Cs 0.73208751015578 0.85722408081942 0.64236199588736 132.905 > 21 85 Cs 0.26791248984422 0.10722408081942 0.85763800411264 132.905 > 22 86 Cs 0.76791248984422 0.10722408081942 0.85763800411264 132.905 > 22 87 Cs 0.26791248984422 0.60722408081942 0.85763800411264 132.905 > 22 88 Cs 0.76791248984422 0.60722408081942 0.85763800411264 132.905 > 22 89 Cs 0.26791248984422 0.14277591918058 0.35763800411264 132.905 > 23 90 Cs 0.76791248984422 0.14277591918058 0.35763800411264 132.905 > 23 91 Cs 0.26791248984422 0.64277591918058 0.35763800411264 132.905 > 23 92 Cs 0.76791248984422 0.64277591918058 0.35763800411264 132.905 > 23 93 Cs 0.23208751015578 0.39277591918058 0.14236199588736 132.905 > 24 94 Cs 0.73208751015578 0.39277591918058 0.14236199588736 132.905 > 24 95 Cs 0.23208751015578 0.89277591918058 0.14236199588736 132.905 > 24 96 Cs 0.73208751015578 0.89277591918058 0.14236199588736 132.905 > 24 *97 Cs 0.04863121828898 0.27601815551584 0.69881603349753 132.905 > 25 98 Cs 0.54863121828898 0.27601815551584 0.69881603349753 132.905 > 25 99 Cs 0.04863121828898 0.77601815551584 0.69881603349753 132.905 > 25 100 Cs 0.54863121828898 0.77601815551584 0.69881603349753 132.905 > 25 101 Cs 0.45136878171102 0.02601815551584 0.80118396650247 132.905 > 26 102 Cs 0.95136878171102 0.02601815551584 0.80118396650247 132.905 > 26 103 Cs 0.45136878171102 0.52601815551584 0.80118396650247 132.905 > 26 104 Cs 0.95136878171102 0.52601815551584 0.80118396650247 132.905 > 26 105 Cs 0.45136878171102 0.22398184448416 0.30118396650247 132.905 > 27 106 Cs 0.95136878171102 0.22398184448416 0.30118396650247 132.905 > 27 107 Cs 0.45136878171102 0.72398184448416 0.30118396650247 132.905 > 27 108 Cs 0.95136878171102 0.72398184448416 0.30118396650247 132.905 > 27 109 Cs 0.04863121828898 0.47398184448416 0.19881603349753 132.905 > 28 110 Cs 0.54863121828898 0.47398184448416 0.19881603349753 132.905 > 28 111 Cs 0.04863121828898 0.97398184448416 0.19881603349753 132.905 > 28 112 Cs 0.54863121828898 0.97398184448416 0.19881603349753 132.905 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7231343 0.0000000 -0.1211215 0.0000000 3.6559827 0.0000000 -0.1211191 0.0000000 3.6486576 -------------------------- Born effective charges -------------------------- 1 B 1.7026533 -0.7510264 -0.6223825 -0.9724988 1.0540167 -1.0315893 -0.5866919 -1.0826784 1.3141372 2 B 1.7026533 0.7510264 -0.6223825 0.9724988 1.0540167 1.0315893 -0.5866919 1.0826784 1.3141372 3 B 1.7026533 -0.7510264 -0.6223825 -0.9724988 1.0540167 -1.0315893 -0.5866919 -1.0826784 1.3141372 4 B 1.7026533 0.7510264 -0.6223825 0.9724988 1.0540167 1.0315893 -0.5866919 1.0826784 1.3141372 5 S -1.3731302 0.0695103 -0.0521728 0.1031447 -1.8999423 0.6816021 -0.0958774 0.6722511 -1.9529047 6 S -1.3731302 -0.0695103 -0.0521728 -0.1031447 -1.8999423 -0.6816021 -0.0958774 -0.6722511 -1.9529047 7 S -1.3731302 0.0695103 -0.0521728 0.1031447 -1.8999423 0.6816021 -0.0958774 0.6722511 -1.9529047 8 S -1.3731302 -0.0695103 -0.0521728 -0.1031447 -1.8999423 -0.6816021 -0.0958774 -0.6722511 -1.9529047 9 S -2.1250369 0.6979547 -0.0302339 0.7077695 -1.7902251 0.1010692 -0.0424858 0.1385565 -1.3226778 10 S -2.1250369 -0.6979547 -0.0302339 -0.7077695 -1.7902251 -0.1010692 -0.0424858 -0.1385565 -1.3226778 11 S -2.1250369 0.6979547 -0.0302339 0.7077695 -1.7902251 0.1010692 -0.0424858 0.1385565 -1.3226778 12 S -2.1250369 -0.6979547 -0.0302339 -0.7077695 -1.7902251 -0.1010692 -0.0424858 -0.1385565 -1.3226778 13 S -1.9439846 -0.0141644 0.6296905 -0.0980982 -1.3327653 -0.0310529 0.6353419 -0.1332222 -1.9117523 14 S -1.9439846 0.0141644 0.6296905 0.0980982 -1.3327653 0.0310529 0.6353419 0.1332222 -1.9117523 15 S -1.9439846 -0.0141644 0.6296905 -0.0980982 -1.3327653 -0.0310529 0.6353419 -0.1332222 -1.9117523 16 S -1.9439846 0.0141644 0.6296905 0.0980982 -1.3327653 0.0310529 0.6353419 0.1332222 -1.9117523 17 Cs 1.1392190 0.0496291 -0.0027445 0.0350331 1.5853288 0.1518648 -0.0649690 0.0684633 1.2070678 18 Cs 1.1392190 -0.0496291 -0.0027445 -0.0350331 1.5853288 -0.1518648 -0.0649690 -0.0684633 1.2070678 19 Cs 1.1392190 0.0496291 -0.0027445 0.0350331 1.5853288 0.1518648 -0.0649690 0.0684633 1.2070678 20 Cs 1.1392190 -0.0496291 -0.0027445 -0.0350331 1.5853288 -0.1518648 -0.0649690 -0.0684633 1.2070678 21 Cs 1.1998143 -0.0962940 -0.0188189 -0.1278836 1.1978418 -0.0510039 -0.0068435 -0.0002655 1.3828975 22 Cs 1.1998143 0.0962940 -0.0188189 0.1278836 1.1978418 0.0510039 -0.0068435 0.0002655 1.3828975 23 Cs 1.1998143 -0.0962940 -0.0188189 -0.1278836 1.1978418 -0.0510039 -0.0068435 -0.0002655 1.3828975 24 Cs 1.1998143 0.0962940 -0.0188189 0.1278836 1.1978418 0.0510039 -0.0068435 0.0002655 1.3828975 25 Cs 1.4004652 0.1952028 0.0966621 0.1764556 1.1857454 0.1101242 0.1615256 0.0822692 1.2832324 26 Cs 1.4004652 -0.1952028 0.0966621 -0.1764556 1.1857454 -0.1101242 0.1615256 -0.0822692 1.2832324 27 Cs 1.4004652 0.1952028 0.0966621 0.1764556 1.1857454 0.1101242 0.1615256 0.0822692 1.2832324 28 Cs 1.4004652 -0.1952028 0.0966621 -0.1764556 1.1857454 -0.1101242 0.1615256 -0.0822692 1.2832324 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3654 Number of blocks in projector: 3654 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3592), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.033 Solver_block: 200 / 880 - Time: 0.956 Solver_block: 300 / 880 - Time: 0.961 Solver_block: 400 / 880 - Time: 0.947 Solver_block: 500 / 880 - Time: 0.952 Solver_block: 600 / 880 - Time: 0.949 Solver_block: 700 / 880 - Time: 0.959 Solver_block: 800 / 880 - Time: 0.951 Solver_block: 880 / 880 - Time: 0.771 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.657 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3654 Number of blocks in projector: 3654 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3592), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), 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 2026-01-08 08:40:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:40:05]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.537310594246089 0.000000000000000 0.000000000000000 b 0.000000000000000 6.560066619999998 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): 1 B 0.26598361345595 0.87221054912706 0.87349033561462 10.811 2 B 0.73401638654405 0.37221054912706 0.62650966438538 10.811 3 B 0.73401638654405 0.12778945087294 0.12650966438538 10.811 4 B 0.26598361345595 0.62778945087294 0.37349033561463 10.811 5 S 0.22244580200175 0.05742340970707 0.76972704570076 32.065 6 S 0.77755419799825 0.55742340970707 0.73027295429924 32.065 7 S 0.77755419799825 0.94257659029293 0.23027295429924 32.065 8 S 0.22244580200175 0.44257659029293 0.26972704570076 32.065 9 S 0.40968127229603 0.70970407802408 0.88319982844050 32.065 10 S 0.59031872770397 0.20970407802408 0.61680017155950 32.065 11 S 0.59031872770397 0.29029592197592 0.11680017155950 32.065 12 S 0.40968127229603 0.79029592197592 0.38319982844050 32.065 13 S 0.16243730620569 0.65507497947689 0.46517310885808 32.065 14 S 0.83756269379431 0.15507497947689 0.03482689114192 32.065 15 S 0.83756269379431 0.34492502052311 0.53482689114192 32.065 16 S 0.16243730620569 0.84492502052311 0.96517310885808 32.065 17 Cs 0.24915683810232 0.34999630429230 0.00875278725678 132.905 18 Cs 0.75084316189768 0.84999630429230 0.49124721274322 132.905 19 Cs 0.75084316189768 0.65000369570770 0.99124721274322 132.905 20 Cs 0.24915683810232 0.15000369570770 0.50875278725678 132.905 21 Cs 0.46417502031155 0.71444816163884 0.64236199588736 132.905 22 Cs 0.53582497968845 0.21444816163884 0.85763800411264 132.905 23 Cs 0.53582497968845 0.28555183836116 0.35763800411264 132.905 24 Cs 0.46417502031155 0.78555183836116 0.14236199588736 132.905 25 Cs 0.09726243657796 0.55203631103168 0.69881603349753 132.905 26 Cs 0.90273756342204 0.05203631103168 0.80118396650247 132.905 27 Cs 0.90273756342204 0.44796368896832 0.30118396650247 132.905 28 Cs 0.09726243657796 0.94796368896832 0.19881603349753 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.074621188492177 0.000000000000000 0.000000000000000 b 0.000000000000000 13.120133239999996 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): 1 B 0.13299180672797 0.43610527456353 0.87349033561462 10.811 > 1 2 B 0.63299180672797 0.43610527456353 0.87349033561462 10.811 > 1 3 B 0.13299180672797 0.93610527456353 0.87349033561462 10.811 > 1 4 B 0.63299180672797 0.93610527456353 0.87349033561462 10.811 > 1 5 B 0.36700819327203 0.18610527456353 0.62650966438538 10.811 > 5 6 B 0.86700819327203 0.18610527456353 0.62650966438538 10.811 > 5 7 B 0.36700819327203 0.68610527456353 0.62650966438538 10.811 > 5 8 B 0.86700819327203 0.68610527456353 0.62650966438538 10.811 > 5 9 B 0.36700819327203 0.06389472543647 0.12650966438538 10.811 > 9 10 B 0.86700819327203 0.06389472543647 0.12650966438538 10.811 > 9 11 B 0.36700819327203 0.56389472543647 0.12650966438538 10.811 > 9 12 B 0.86700819327203 0.56389472543647 0.12650966438538 10.811 > 9 13 B 0.13299180672797 0.31389472543647 0.37349033561463 10.811 > 13 14 B 0.63299180672797 0.31389472543647 0.37349033561463 10.811 > 13 15 B 0.13299180672797 0.81389472543647 0.37349033561463 10.811 > 13 16 B 0.63299180672797 0.81389472543647 0.37349033561463 10.811 > 13 17 S 0.11122290100087 0.02871170485354 0.76972704570076 32.065 > 17 18 S 0.61122290100087 0.02871170485354 0.76972704570076 32.065 > 17 19 S 0.11122290100087 0.52871170485354 0.76972704570076 32.065 > 17 20 S 0.61122290100087 0.52871170485354 0.76972704570076 32.065 > 17 21 S 0.38877709899913 0.27871170485354 0.73027295429924 32.065 > 21 22 S 0.88877709899913 0.27871170485354 0.73027295429924 32.065 > 21 23 S 0.38877709899913 0.77871170485354 0.73027295429924 32.065 > 21 24 S 0.88877709899913 0.77871170485354 0.73027295429924 32.065 > 21 25 S 0.38877709899913 0.47128829514646 0.23027295429924 32.065 > 25 26 S 0.88877709899913 0.47128829514646 0.23027295429924 32.065 > 25 27 S 0.38877709899913 0.97128829514646 0.23027295429924 32.065 > 25 28 S 0.88877709899913 0.97128829514646 0.23027295429924 32.065 > 25 29 S 0.11122290100087 0.22128829514646 0.26972704570076 32.065 > 29 30 S 0.61122290100087 0.22128829514646 0.26972704570076 32.065 > 29 31 S 0.11122290100087 0.72128829514646 0.26972704570076 32.065 > 29 32 S 0.61122290100087 0.72128829514646 0.26972704570076 32.065 > 29 33 S 0.20484063614801 0.35485203901204 0.88319982844050 32.065 > 33 34 S 0.70484063614801 0.35485203901204 0.88319982844050 32.065 > 33 35 S 0.20484063614801 0.85485203901204 0.88319982844050 32.065 > 33 36 S 0.70484063614801 0.85485203901204 0.88319982844050 32.065 > 33 37 S 0.29515936385199 0.10485203901204 0.61680017155950 32.065 > 37 38 S 0.79515936385199 0.10485203901204 0.61680017155950 32.065 > 37 39 S 0.29515936385199 0.60485203901204 0.61680017155950 32.065 > 37 40 S 0.79515936385199 0.60485203901204 0.61680017155950 32.065 > 37 41 S 0.29515936385199 0.14514796098796 0.11680017155950 32.065 > 41 42 S 0.79515936385199 0.14514796098796 0.11680017155950 32.065 > 41 43 S 0.29515936385199 0.64514796098796 0.11680017155950 32.065 > 41 44 S 0.79515936385199 0.64514796098796 0.11680017155950 32.065 > 41 45 S 0.20484063614801 0.39514796098796 0.38319982844050 32.065 > 45 46 S 0.70484063614801 0.39514796098796 0.38319982844050 32.065 > 45 47 S 0.20484063614801 0.89514796098796 0.38319982844050 32.065 > 45 48 S 0.70484063614801 0.89514796098796 0.38319982844050 32.065 > 45 49 S 0.08121865310284 0.32753748973844 0.46517310885808 32.065 > 49 50 S 0.58121865310284 0.32753748973844 0.46517310885808 32.065 > 49 51 S 0.08121865310284 0.82753748973844 0.46517310885808 32.065 > 49 52 S 0.58121865310284 0.82753748973844 0.46517310885808 32.065 > 49 53 S 0.41878134689716 0.07753748973845 0.03482689114192 32.065 > 53 54 S 0.91878134689716 0.07753748973845 0.03482689114192 32.065 > 53 55 S 0.41878134689716 0.57753748973844 0.03482689114192 32.065 > 53 56 S 0.91878134689716 0.57753748973844 0.03482689114192 32.065 > 53 57 S 0.41878134689716 0.17246251026156 0.53482689114192 32.065 > 57 58 S 0.91878134689716 0.17246251026156 0.53482689114192 32.065 > 57 59 S 0.41878134689716 0.67246251026156 0.53482689114192 32.065 > 57 60 S 0.91878134689716 0.67246251026156 0.53482689114192 32.065 > 57 61 S 0.08121865310284 0.42246251026156 0.96517310885808 32.065 > 61 62 S 0.58121865310284 0.42246251026156 0.96517310885808 32.065 > 61 63 S 0.08121865310284 0.92246251026156 0.96517310885808 32.065 > 61 64 S 0.58121865310284 0.92246251026156 0.96517310885808 32.065 > 61 65 Cs 0.12457841905116 0.17499815214615 0.00875278725678 132.905 > 65 66 Cs 0.62457841905116 0.17499815214615 0.00875278725678 132.905 > 65 67 Cs 0.12457841905116 0.67499815214615 0.00875278725678 132.905 > 65 68 Cs 0.62457841905116 0.67499815214615 0.00875278725678 132.905 > 65 69 Cs 0.37542158094884 0.42499815214615 0.49124721274322 132.905 > 69 70 Cs 0.87542158094884 0.42499815214615 0.49124721274322 132.905 > 69 71 Cs 0.37542158094884 0.92499815214615 0.49124721274322 132.905 > 69 72 Cs 0.87542158094884 0.92499815214615 0.49124721274322 132.905 > 69 73 Cs 0.37542158094884 0.32500184785385 0.99124721274322 132.905 > 73 74 Cs 0.87542158094884 0.32500184785385 0.99124721274322 132.905 > 73 75 Cs 0.37542158094884 0.82500184785385 0.99124721274322 132.905 > 73 76 Cs 0.87542158094884 0.82500184785385 0.99124721274322 132.905 > 73 77 Cs 0.12457841905116 0.07500184785385 0.50875278725678 132.905 > 77 78 Cs 0.62457841905116 0.07500184785385 0.50875278725678 132.905 > 77 79 Cs 0.12457841905116 0.57500184785385 0.50875278725678 132.905 > 77 80 Cs 0.62457841905116 0.57500184785385 0.50875278725678 132.905 > 77 81 Cs 0.23208751015578 0.35722408081942 0.64236199588736 132.905 > 81 82 Cs 0.73208751015578 0.35722408081942 0.64236199588736 132.905 > 81 83 Cs 0.23208751015578 0.85722408081942 0.64236199588736 132.905 > 81 84 Cs 0.73208751015578 0.85722408081942 0.64236199588736 132.905 > 81 85 Cs 0.26791248984422 0.10722408081942 0.85763800411264 132.905 > 85 86 Cs 0.76791248984422 0.10722408081942 0.85763800411264 132.905 > 85 87 Cs 0.26791248984422 0.60722408081942 0.85763800411264 132.905 > 85 88 Cs 0.76791248984422 0.60722408081942 0.85763800411264 132.905 > 85 89 Cs 0.26791248984422 0.14277591918058 0.35763800411264 132.905 > 89 90 Cs 0.76791248984422 0.14277591918058 0.35763800411264 132.905 > 89 91 Cs 0.26791248984422 0.64277591918058 0.35763800411264 132.905 > 89 92 Cs 0.76791248984422 0.64277591918058 0.35763800411264 132.905 > 89 93 Cs 0.23208751015578 0.39277591918058 0.14236199588736 132.905 > 93 94 Cs 0.73208751015578 0.39277591918058 0.14236199588736 132.905 > 93 95 Cs 0.23208751015578 0.89277591918058 0.14236199588736 132.905 > 93 96 Cs 0.73208751015578 0.89277591918058 0.14236199588736 132.905 > 93 97 Cs 0.04863121828898 0.27601815551584 0.69881603349753 132.905 > 97 98 Cs 0.54863121828898 0.27601815551584 0.69881603349753 132.905 > 97 99 Cs 0.04863121828898 0.77601815551584 0.69881603349753 132.905 > 97 100 Cs 0.54863121828898 0.77601815551584 0.69881603349753 132.905 > 97 101 Cs 0.45136878171102 0.02601815551584 0.80118396650247 132.905 > 101 102 Cs 0.95136878171102 0.02601815551584 0.80118396650247 132.905 > 101 103 Cs 0.45136878171102 0.52601815551584 0.80118396650247 132.905 > 101 104 Cs 0.95136878171102 0.52601815551584 0.80118396650247 132.905 > 101 105 Cs 0.45136878171102 0.22398184448416 0.30118396650247 132.905 > 105 106 Cs 0.95136878171102 0.22398184448416 0.30118396650247 132.905 > 105 107 Cs 0.45136878171102 0.72398184448416 0.30118396650247 132.905 > 105 108 Cs 0.95136878171102 0.72398184448416 0.30118396650247 132.905 > 105 109 Cs 0.04863121828898 0.47398184448416 0.19881603349753 132.905 > 109 110 Cs 0.54863121828898 0.47398184448416 0.19881603349753 132.905 > 109 111 Cs 0.04863121828898 0.97398184448416 0.19881603349753 132.905 > 109 112 Cs 0.54863121828898 0.97398184448416 0.19881603349753 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7231343 0.0000000 -0.1211215 0.0000000 3.6559827 0.0000000 -0.1211191 0.0000000 3.6486576 -------------------------- Born effective charges -------------------------- 1 B 1.7026533 -0.7510264 -0.6223825 -0.9724988 1.0540167 -1.0315893 -0.5866919 -1.0826784 1.3141372 2 B 1.7026533 0.7510264 -0.6223825 0.9724988 1.0540167 1.0315893 -0.5866919 1.0826784 1.3141372 3 B 1.7026533 -0.7510264 -0.6223825 -0.9724988 1.0540167 -1.0315893 -0.5866919 -1.0826784 1.3141372 4 B 1.7026533 0.7510264 -0.6223825 0.9724988 1.0540167 1.0315893 -0.5866919 1.0826784 1.3141372 5 S -1.3731302 0.0695103 -0.0521728 0.1031447 -1.8999423 0.6816021 -0.0958774 0.6722511 -1.9529047 6 S -1.3731302 -0.0695103 -0.0521728 -0.1031447 -1.8999423 -0.6816021 -0.0958774 -0.6722511 -1.9529047 7 S -1.3731302 0.0695103 -0.0521728 0.1031447 -1.8999423 0.6816021 -0.0958774 0.6722511 -1.9529047 8 S -1.3731302 -0.0695103 -0.0521728 -0.1031447 -1.8999423 -0.6816021 -0.0958774 -0.6722511 -1.9529047 9 S -2.1250369 0.6979547 -0.0302339 0.7077695 -1.7902251 0.1010692 -0.0424858 0.1385565 -1.3226778 10 S -2.1250369 -0.6979547 -0.0302339 -0.7077695 -1.7902251 -0.1010692 -0.0424858 -0.1385565 -1.3226778 11 S -2.1250369 0.6979547 -0.0302339 0.7077695 -1.7902251 0.1010692 -0.0424858 0.1385565 -1.3226778 12 S -2.1250369 -0.6979547 -0.0302339 -0.7077695 -1.7902251 -0.1010692 -0.0424858 -0.1385565 -1.3226778 13 S -1.9439846 -0.0141644 0.6296905 -0.0980982 -1.3327653 -0.0310529 0.6353419 -0.1332222 -1.9117523 14 S -1.9439846 0.0141644 0.6296905 0.0980982 -1.3327653 0.0310529 0.6353419 0.1332222 -1.9117523 15 S -1.9439846 -0.0141644 0.6296905 -0.0980982 -1.3327653 -0.0310529 0.6353419 -0.1332222 -1.9117523 16 S -1.9439846 0.0141644 0.6296905 0.0980982 -1.3327653 0.0310529 0.6353419 0.1332222 -1.9117523 17 Cs 1.1392190 0.0496291 -0.0027445 0.0350331 1.5853288 0.1518648 -0.0649690 0.0684633 1.2070678 18 Cs 1.1392190 -0.0496291 -0.0027445 -0.0350331 1.5853288 -0.1518648 -0.0649690 -0.0684633 1.2070678 19 Cs 1.1392190 0.0496291 -0.0027445 0.0350331 1.5853288 0.1518648 -0.0649690 0.0684633 1.2070678 20 Cs 1.1392190 -0.0496291 -0.0027445 -0.0350331 1.5853288 -0.1518648 -0.0649690 -0.0684633 1.2070678 21 Cs 1.1998143 -0.0962940 -0.0188189 -0.1278836 1.1978418 -0.0510039 -0.0068435 -0.0002655 1.3828975 22 Cs 1.1998143 0.0962940 -0.0188189 0.1278836 1.1978418 0.0510039 -0.0068435 0.0002655 1.3828975 23 Cs 1.1998143 -0.0962940 -0.0188189 -0.1278836 1.1978418 -0.0510039 -0.0068435 -0.0002655 1.3828975 24 Cs 1.1998143 0.0962940 -0.0188189 0.1278836 1.1978418 0.0510039 -0.0068435 0.0002655 1.3828975 25 Cs 1.4004652 0.1952028 0.0966621 0.1764556 1.1857454 0.1101242 0.1615256 0.0822692 1.2832324 26 Cs 1.4004652 -0.1952028 0.0966621 -0.1764556 1.1857454 -0.1101242 0.1615256 -0.0822692 1.2832324 27 Cs 1.4004652 0.1952028 0.0966621 0.1764556 1.1857454 0.1101242 0.1615256 0.0822692 1.2832324 28 Cs 1.4004652 -0.1952028 0.0966621 -0.1764556 1.1857454 -0.1101242 0.1615256 -0.0822692 1.2832324 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:40:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:40:37]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.537310594246089 0.000000000000000 0.000000000000000 b 0.000000000000000 6.560066619999998 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): 1 B 0.26598361345595 0.87221054912706 0.87349033561462 10.811 2 B 0.73401638654405 0.37221054912706 0.62650966438538 10.811 3 B 0.73401638654405 0.12778945087294 0.12650966438538 10.811 4 B 0.26598361345595 0.62778945087294 0.37349033561463 10.811 5 S 0.22244580200175 0.05742340970707 0.76972704570076 32.065 6 S 0.77755419799825 0.55742340970707 0.73027295429924 32.065 7 S 0.77755419799825 0.94257659029293 0.23027295429924 32.065 8 S 0.22244580200175 0.44257659029293 0.26972704570076 32.065 9 S 0.40968127229603 0.70970407802408 0.88319982844050 32.065 10 S 0.59031872770397 0.20970407802408 0.61680017155950 32.065 11 S 0.59031872770397 0.29029592197592 0.11680017155950 32.065 12 S 0.40968127229603 0.79029592197592 0.38319982844050 32.065 13 S 0.16243730620569 0.65507497947689 0.46517310885808 32.065 14 S 0.83756269379431 0.15507497947689 0.03482689114192 32.065 15 S 0.83756269379431 0.34492502052311 0.53482689114192 32.065 16 S 0.16243730620569 0.84492502052311 0.96517310885808 32.065 17 Cs 0.24915683810232 0.34999630429230 0.00875278725678 132.905 18 Cs 0.75084316189768 0.84999630429230 0.49124721274322 132.905 19 Cs 0.75084316189768 0.65000369570770 0.99124721274322 132.905 20 Cs 0.24915683810232 0.15000369570770 0.50875278725678 132.905 21 Cs 0.46417502031155 0.71444816163884 0.64236199588736 132.905 22 Cs 0.53582497968845 0.21444816163884 0.85763800411264 132.905 23 Cs 0.53582497968845 0.28555183836116 0.35763800411264 132.905 24 Cs 0.46417502031155 0.78555183836116 0.14236199588736 132.905 25 Cs 0.09726243657796 0.55203631103168 0.69881603349753 132.905 26 Cs 0.90273756342204 0.05203631103168 0.80118396650247 132.905 27 Cs 0.90273756342204 0.44796368896832 0.30118396650247 132.905 28 Cs 0.09726243657796 0.94796368896832 0.19881603349753 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.074621188492177 0.000000000000000 0.000000000000000 b 0.000000000000000 13.120133239999996 0.000000000000000 c -2.911622214204614 0.000000000000000 13.219614062344723 Atomic positions (fractional): 1 B 0.13299180672797 0.43610527456353 0.87349033561462 10.811 > 1 2 B 0.63299180672797 0.43610527456353 0.87349033561462 10.811 > 1 3 B 0.13299180672797 0.93610527456353 0.87349033561462 10.811 > 1 4 B 0.63299180672797 0.93610527456353 0.87349033561462 10.811 > 1 5 B 0.36700819327203 0.18610527456353 0.62650966438538 10.811 > 5 6 B 0.86700819327203 0.18610527456353 0.62650966438538 10.811 > 5 7 B 0.36700819327203 0.68610527456353 0.62650966438538 10.811 > 5 8 B 0.86700819327203 0.68610527456353 0.62650966438538 10.811 > 5 9 B 0.36700819327203 0.06389472543647 0.12650966438538 10.811 > 9 10 B 0.86700819327203 0.06389472543647 0.12650966438538 10.811 > 9 11 B 0.36700819327203 0.56389472543647 0.12650966438538 10.811 > 9 12 B 0.86700819327203 0.56389472543647 0.12650966438538 10.811 > 9 13 B 0.13299180672797 0.31389472543647 0.37349033561463 10.811 > 13 14 B 0.63299180672797 0.31389472543647 0.37349033561463 10.811 > 13 15 B 0.13299180672797 0.81389472543647 0.37349033561463 10.811 > 13 16 B 0.63299180672797 0.81389472543647 0.37349033561463 10.811 > 13 17 S 0.11122290100087 0.02871170485354 0.76972704570076 32.065 > 17 18 S 0.61122290100087 0.02871170485354 0.76972704570076 32.065 > 17 19 S 0.11122290100087 0.52871170485354 0.76972704570076 32.065 > 17 20 S 0.61122290100087 0.52871170485354 0.76972704570076 32.065 > 17 21 S 0.38877709899913 0.27871170485354 0.73027295429924 32.065 > 21 22 S 0.88877709899913 0.27871170485354 0.73027295429924 32.065 > 21 23 S 0.38877709899913 0.77871170485354 0.73027295429924 32.065 > 21 24 S 0.88877709899913 0.77871170485354 0.73027295429924 32.065 > 21 25 S 0.38877709899913 0.47128829514646 0.23027295429924 32.065 > 25 26 S 0.88877709899913 0.47128829514646 0.23027295429924 32.065 > 25 27 S 0.38877709899913 0.97128829514646 0.23027295429924 32.065 > 25 28 S 0.88877709899913 0.97128829514646 0.23027295429924 32.065 > 25 29 S 0.11122290100087 0.22128829514646 0.26972704570076 32.065 > 29 30 S 0.61122290100087 0.22128829514646 0.26972704570076 32.065 > 29 31 S 0.11122290100087 0.72128829514646 0.26972704570076 32.065 > 29 32 S 0.61122290100087 0.72128829514646 0.26972704570076 32.065 > 29 33 S 0.20484063614801 0.35485203901204 0.88319982844050 32.065 > 33 34 S 0.70484063614801 0.35485203901204 0.88319982844050 32.065 > 33 35 S 0.20484063614801 0.85485203901204 0.88319982844050 32.065 > 33 36 S 0.70484063614801 0.85485203901204 0.88319982844050 32.065 > 33 37 S 0.29515936385199 0.10485203901204 0.61680017155950 32.065 > 37 38 S 0.79515936385199 0.10485203901204 0.61680017155950 32.065 > 37 39 S 0.29515936385199 0.60485203901204 0.61680017155950 32.065 > 37 40 S 0.79515936385199 0.60485203901204 0.61680017155950 32.065 > 37 41 S 0.29515936385199 0.14514796098796 0.11680017155950 32.065 > 41 42 S 0.79515936385199 0.14514796098796 0.11680017155950 32.065 > 41 43 S 0.29515936385199 0.64514796098796 0.11680017155950 32.065 > 41 44 S 0.79515936385199 0.64514796098796 0.11680017155950 32.065 > 41 45 S 0.20484063614801 0.39514796098796 0.38319982844050 32.065 > 45 46 S 0.70484063614801 0.39514796098796 0.38319982844050 32.065 > 45 47 S 0.20484063614801 0.89514796098796 0.38319982844050 32.065 > 45 48 S 0.70484063614801 0.89514796098796 0.38319982844050 32.065 > 45 49 S 0.08121865310284 0.32753748973844 0.46517310885808 32.065 > 49 50 S 0.58121865310284 0.32753748973844 0.46517310885808 32.065 > 49 51 S 0.08121865310284 0.82753748973844 0.46517310885808 32.065 > 49 52 S 0.58121865310284 0.82753748973844 0.46517310885808 32.065 > 49 53 S 0.41878134689716 0.07753748973845 0.03482689114192 32.065 > 53 54 S 0.91878134689716 0.07753748973845 0.03482689114192 32.065 > 53 55 S 0.41878134689716 0.57753748973844 0.03482689114192 32.065 > 53 56 S 0.91878134689716 0.57753748973844 0.03482689114192 32.065 > 53 57 S 0.41878134689716 0.17246251026156 0.53482689114192 32.065 > 57 58 S 0.91878134689716 0.17246251026156 0.53482689114192 32.065 > 57 59 S 0.41878134689716 0.67246251026156 0.53482689114192 32.065 > 57 60 S 0.91878134689716 0.67246251026156 0.53482689114192 32.065 > 57 61 S 0.08121865310284 0.42246251026156 0.96517310885808 32.065 > 61 62 S 0.58121865310284 0.42246251026156 0.96517310885808 32.065 > 61 63 S 0.08121865310284 0.92246251026156 0.96517310885808 32.065 > 61 64 S 0.58121865310284 0.92246251026156 0.96517310885808 32.065 > 61 65 Cs 0.12457841905116 0.17499815214615 0.00875278725678 132.905 > 65 66 Cs 0.62457841905116 0.17499815214615 0.00875278725678 132.905 > 65 67 Cs 0.12457841905116 0.67499815214615 0.00875278725678 132.905 > 65 68 Cs 0.62457841905116 0.67499815214615 0.00875278725678 132.905 > 65 69 Cs 0.37542158094884 0.42499815214615 0.49124721274322 132.905 > 69 70 Cs 0.87542158094884 0.42499815214615 0.49124721274322 132.905 > 69 71 Cs 0.37542158094884 0.92499815214615 0.49124721274322 132.905 > 69 72 Cs 0.87542158094884 0.92499815214615 0.49124721274322 132.905 > 69 73 Cs 0.37542158094884 0.32500184785385 0.99124721274322 132.905 > 73 74 Cs 0.87542158094884 0.32500184785385 0.99124721274322 132.905 > 73 75 Cs 0.37542158094884 0.82500184785385 0.99124721274322 132.905 > 73 76 Cs 0.87542158094884 0.82500184785385 0.99124721274322 132.905 > 73 77 Cs 0.12457841905116 0.07500184785385 0.50875278725678 132.905 > 77 78 Cs 0.62457841905116 0.07500184785385 0.50875278725678 132.905 > 77 79 Cs 0.12457841905116 0.57500184785385 0.50875278725678 132.905 > 77 80 Cs 0.62457841905116 0.57500184785385 0.50875278725678 132.905 > 77 81 Cs 0.23208751015578 0.35722408081942 0.64236199588736 132.905 > 81 82 Cs 0.73208751015578 0.35722408081942 0.64236199588736 132.905 > 81 83 Cs 0.23208751015578 0.85722408081942 0.64236199588736 132.905 > 81 84 Cs 0.73208751015578 0.85722408081942 0.64236199588736 132.905 > 81 85 Cs 0.26791248984422 0.10722408081942 0.85763800411264 132.905 > 85 86 Cs 0.76791248984422 0.10722408081942 0.85763800411264 132.905 > 85 87 Cs 0.26791248984422 0.60722408081942 0.85763800411264 132.905 > 85 88 Cs 0.76791248984422 0.60722408081942 0.85763800411264 132.905 > 85 89 Cs 0.26791248984422 0.14277591918058 0.35763800411264 132.905 > 89 90 Cs 0.76791248984422 0.14277591918058 0.35763800411264 132.905 > 89 91 Cs 0.26791248984422 0.64277591918058 0.35763800411264 132.905 > 89 92 Cs 0.76791248984422 0.64277591918058 0.35763800411264 132.905 > 89 93 Cs 0.23208751015578 0.39277591918058 0.14236199588736 132.905 > 93 94 Cs 0.73208751015578 0.39277591918058 0.14236199588736 132.905 > 93 95 Cs 0.23208751015578 0.89277591918058 0.14236199588736 132.905 > 93 96 Cs 0.73208751015578 0.89277591918058 0.14236199588736 132.905 > 93 97 Cs 0.04863121828898 0.27601815551584 0.69881603349753 132.905 > 97 98 Cs 0.54863121828898 0.27601815551584 0.69881603349753 132.905 > 97 99 Cs 0.04863121828898 0.77601815551584 0.69881603349753 132.905 > 97 100 Cs 0.54863121828898 0.77601815551584 0.69881603349753 132.905 > 97 101 Cs 0.45136878171102 0.02601815551584 0.80118396650247 132.905 > 101 102 Cs 0.95136878171102 0.02601815551584 0.80118396650247 132.905 > 101 103 Cs 0.45136878171102 0.52601815551584 0.80118396650247 132.905 > 101 104 Cs 0.95136878171102 0.52601815551584 0.80118396650247 132.905 > 101 105 Cs 0.45136878171102 0.22398184448416 0.30118396650247 132.905 > 105 106 Cs 0.95136878171102 0.22398184448416 0.30118396650247 132.905 > 105 107 Cs 0.45136878171102 0.72398184448416 0.30118396650247 132.905 > 105 108 Cs 0.95136878171102 0.72398184448416 0.30118396650247 132.905 > 105 109 Cs 0.04863121828898 0.47398184448416 0.19881603349753 132.905 > 109 110 Cs 0.54863121828898 0.47398184448416 0.19881603349753 132.905 > 109 111 Cs 0.04863121828898 0.97398184448416 0.19881603349753 132.905 > 109 112 Cs 0.54863121828898 0.97398184448416 0.19881603349753 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7231343 0.0000000 -0.1211215 0.0000000 3.6559827 0.0000000 -0.1211191 0.0000000 3.6486576 -------------------------- Born effective charges -------------------------- 1 B 1.7026533 -0.7510264 -0.6223825 -0.9724988 1.0540167 -1.0315893 -0.5866919 -1.0826784 1.3141372 2 B 1.7026533 0.7510264 -0.6223825 0.9724988 1.0540167 1.0315893 -0.5866919 1.0826784 1.3141372 3 B 1.7026533 -0.7510264 -0.6223825 -0.9724988 1.0540167 -1.0315893 -0.5866919 -1.0826784 1.3141372 4 B 1.7026533 0.7510264 -0.6223825 0.9724988 1.0540167 1.0315893 -0.5866919 1.0826784 1.3141372 5 S -1.3731302 0.0695103 -0.0521728 0.1031447 -1.8999423 0.6816021 -0.0958774 0.6722511 -1.9529047 6 S -1.3731302 -0.0695103 -0.0521728 -0.1031447 -1.8999423 -0.6816021 -0.0958774 -0.6722511 -1.9529047 7 S -1.3731302 0.0695103 -0.0521728 0.1031447 -1.8999423 0.6816021 -0.0958774 0.6722511 -1.9529047 8 S -1.3731302 -0.0695103 -0.0521728 -0.1031447 -1.8999423 -0.6816021 -0.0958774 -0.6722511 -1.9529047 9 S -2.1250369 0.6979547 -0.0302339 0.7077695 -1.7902251 0.1010692 -0.0424858 0.1385565 -1.3226778 10 S -2.1250369 -0.6979547 -0.0302339 -0.7077695 -1.7902251 -0.1010692 -0.0424858 -0.1385565 -1.3226778 11 S -2.1250369 0.6979547 -0.0302339 0.7077695 -1.7902251 0.1010692 -0.0424858 0.1385565 -1.3226778 12 S -2.1250369 -0.6979547 -0.0302339 -0.7077695 -1.7902251 -0.1010692 -0.0424858 -0.1385565 -1.3226778 13 S -1.9439846 -0.0141644 0.6296905 -0.0980982 -1.3327653 -0.0310529 0.6353419 -0.1332222 -1.9117523 14 S -1.9439846 0.0141644 0.6296905 0.0980982 -1.3327653 0.0310529 0.6353419 0.1332222 -1.9117523 15 S -1.9439846 -0.0141644 0.6296905 -0.0980982 -1.3327653 -0.0310529 0.6353419 -0.1332222 -1.9117523 16 S -1.9439846 0.0141644 0.6296905 0.0980982 -1.3327653 0.0310529 0.6353419 0.1332222 -1.9117523 17 Cs 1.1392190 0.0496291 -0.0027445 0.0350331 1.5853288 0.1518648 -0.0649690 0.0684633 1.2070678 18 Cs 1.1392190 -0.0496291 -0.0027445 -0.0350331 1.5853288 -0.1518648 -0.0649690 -0.0684633 1.2070678 19 Cs 1.1392190 0.0496291 -0.0027445 0.0350331 1.5853288 0.1518648 -0.0649690 0.0684633 1.2070678 20 Cs 1.1392190 -0.0496291 -0.0027445 -0.0350331 1.5853288 -0.1518648 -0.0649690 -0.0684633 1.2070678 21 Cs 1.1998143 -0.0962940 -0.0188189 -0.1278836 1.1978418 -0.0510039 -0.0068435 -0.0002655 1.3828975 22 Cs 1.1998143 0.0962940 -0.0188189 0.1278836 1.1978418 0.0510039 -0.0068435 0.0002655 1.3828975 23 Cs 1.1998143 -0.0962940 -0.0188189 -0.1278836 1.1978418 -0.0510039 -0.0068435 -0.0002655 1.3828975 24 Cs 1.1998143 0.0962940 -0.0188189 0.1278836 1.1978418 0.0510039 -0.0068435 0.0002655 1.3828975 25 Cs 1.4004652 0.1952028 0.0966621 0.1764556 1.1857454 0.1101242 0.1615256 0.0822692 1.2832324 26 Cs 1.4004652 -0.1952028 0.0966621 -0.1764556 1.1857454 -0.1101242 0.1615256 -0.0822692 1.2832324 27 Cs 1.4004652 0.1952028 0.0966621 0.1764556 1.1857454 0.1101242 0.1615256 0.0822692 1.2832324 28 Cs 1.4004652 -0.1952028 0.0966621 -0.1764556 1.1857454 -0.1101242 0.1615256 -0.0822692 1.2832324 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) 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 ... [ 5 8 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: 0.43, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 7.544 ( 0.000 0.000 0.000) 0.000 7.545 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.776 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 12.915 ( 0.000 0.000 0.000) 0.000 12.923 ( 0.000 0.000 0.000) 0.000 12.929 ( 0.000 0.000 0.000) 0.000 12.935 ( 0.000 0.000 0.000) 0.000 13.974 ( 0.000 0.000 0.000) 0.000 13.981 ( 0.000 0.000 0.000) 0.000 13.998 ( 0.000 0.000 0.000) 0.000 14.000 ( 0.000 0.000 0.000) 0.000 23.360 ( 0.000 0.000 0.000) 0.000 23.431 ( 0.000 0.000 0.000) 0.000 23.494 ( 0.000 0.000 0.000) 0.000 23.627 ( 0.000 0.000 0.000) 0.000 23.879 ( 0.000 0.000 0.000) 0.000 24.033 ( 0.000 0.000 0.000) 0.000 24.133 ( 0.000 0.000 0.000) 0.000 24.270 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 12.763 0.000 -4.972) 13.697 0.299 ( 12.481 0.000 7.521) 14.572 0.436 ( 16.425 0.000 16.786) 23.485 0.665 ( -5.579 0.000 -4.289) 7.037 0.815 ( -5.320 0.000 -4.372) 6.886 0.933 ( -2.333 0.000 -0.960) 2.523 0.989 ( -6.525 0.000 0.224) 6.529 1.006 ( -4.183 0.000 -0.421) 4.204 1.071 ( -0.982 0.000 2.576) 2.757 1.087 ( -0.388 0.000 -0.359) 0.529 1.118 ( 0.205 0.000 1.030) 1.050 1.140 ( -2.137 0.000 -1.527) 2.626 1.179 ( 1.553 0.000 1.441) 2.118 1.203 ( 0.706 0.000 -0.770) 1.045 1.233 ( 2.190 0.000 -3.725) 4.321 1.290 ( 6.028 0.000 -3.017) 6.741 1.323 ( 3.059 0.000 0.719) 3.142 1.332 ( 1.070 0.000 -0.468) 1.168 1.385 ( -0.791 0.000 -2.613) 2.730 1.416 ( 1.608 0.000 0.028) 1.609 1.525 ( -0.435 0.000 1.466) 1.529 1.529 ( -0.086 0.000 1.724) 1.726 1.552 ( 1.363 0.000 -1.215) 1.826 1.571 ( 0.547 0.000 2.031) 2.104 1.652 ( -1.590 0.000 0.814) 1.786 1.683 ( -0.841 0.000 0.650) 1.063 1.717 ( -0.923 0.000 -0.081) 0.927 1.758 ( 3.186 0.000 2.818) 4.253 1.768 ( -2.609 0.000 -0.742) 2.713 1.839 ( -2.253 0.000 0.165) 2.259 1.842 ( -4.062 0.000 -0.498) 4.092 1.937 ( -0.070 0.000 -1.174) 1.176 2.008 ( -2.842 0.000 -2.108) 3.538 2.113 ( -8.948 0.000 -2.044) 9.178 2.184 ( 2.100 0.000 -2.185) 3.031 2.239 ( 3.390 0.000 7.057) 7.829 2.447 ( 0.437 0.000 0.886) 0.988 2.531 ( -1.421 0.000 -0.573) 1.532 2.582 ( 2.894 0.000 -19.942) 20.151 2.627 ( 1.398 0.000 -0.541) 1.499 2.807 ( 0.124 0.000 -0.013) 0.124 2.828 ( 0.054 0.000 0.182) 0.190 2.884 ( -1.179 0.000 -1.632) 2.013 2.902 ( 4.217 0.000 1.121) 4.363 3.392 ( -2.472 0.000 -0.501) 2.523 3.411 ( 1.533 0.000 0.137) 1.539 3.415 ( 2.931 0.000 -1.697) 3.387 3.486 ( 0.141 0.000 -0.494) 0.514 3.502 ( -1.278 0.000 5.602) 5.746 3.555 ( -1.232 0.000 0.478) 1.321 3.563 ( -2.811 0.000 5.406) 6.093 3.627 ( -3.277 0.000 -0.287) 3.289 3.747 ( -1.100 0.000 4.043) 4.190 3.849 ( 7.326 0.000 0.300) 7.332 3.867 ( 1.087 0.000 -5.364) 5.473 4.156 ( 0.267 0.000 -3.472) 3.482 4.194 ( 0.397 0.000 -0.615) 0.732 4.217 ( -0.648 0.000 1.837) 1.948 4.247 ( 1.139 0.000 -2.446) 2.698 4.303 ( -8.006 0.000 17.625) 19.358 7.541 ( -0.386 0.000 -0.444) 0.588 7.547 ( 0.279 0.000 -0.108) 0.299 7.559 ( 0.213 0.000 0.549) 0.589 7.568 ( 0.480 0.000 0.478) 0.677 7.775 ( 0.074 0.000 -0.696) 0.700 7.793 ( -0.749 0.000 0.012) 0.750 7.796 ( -0.106 0.000 0.732) 0.739 7.816 ( 0.452 0.000 -0.131) 0.471 12.915 ( -0.076 0.000 0.163) 0.179 12.924 ( 0.007 0.000 0.420) 0.420 12.926 ( -0.226 0.000 -0.244) 0.333 12.935 ( 0.080 0.000 -0.398) 0.406 13.977 ( 0.200 0.000 0.082) 0.216 13.982 ( 0.091 0.000 -0.065) 0.112 13.997 ( 0.024 0.000 -0.043) 0.049 14.004 ( 0.246 0.000 0.035) 0.248 23.340 ( -1.357 0.000 -1.401) 1.950 23.414 ( -2.141 0.000 3.599) 4.187 23.540 ( 0.248 0.000 3.554) 3.563 23.622 ( -0.500 0.000 -1.191) 1.291 23.956 ( -5.135 0.000 0.559) 5.165 24.147 ( 0.868 0.000 1.765) 1.967 24.371 ( 6.740 0.000 2.657) 7.245 24.391 ( 4.080 0.000 -22.199) 22.571 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 6.714 0.000 -3.730) 7.681 0.419 ( -2.823 0.000 0.366) 2.846 0.633 ( 1.515 0.000 6.999) 7.161 0.654 ( 8.547 0.000 0.605) 8.568 0.813 ( -6.609 0.000 0.241) 6.614 0.844 ( -7.299 0.000 -1.308) 7.415 0.875 ( 6.146 0.000 2.128) 6.504 0.917 ( -2.654 0.000 -1.302) 2.956 1.035 ( -1.629 0.000 -2.259) 2.785 1.098 ( -0.056 0.000 0.620) 0.623 1.111 ( -0.736 0.000 0.293) 0.792 1.138 ( 0.936 0.000 0.182) 0.954 1.203 ( 0.085 0.000 -1.234) 1.237 1.204 ( 0.642 0.000 0.516) 0.824 1.267 ( 2.766 0.000 -2.699) 3.865 1.347 ( 0.308 0.000 -0.462) 0.555 1.372 ( 2.017 0.000 1.848) 2.736 1.373 ( -0.164 0.000 0.309) 0.349 1.395 ( 4.059 0.000 -1.356) 4.279 1.458 ( 0.637 0.000 0.373) 0.738 1.513 ( -0.783 0.000 1.015) 1.281 1.523 ( -0.716 0.000 -1.765) 1.905 1.547 ( 0.641 0.000 1.548) 1.676 1.613 ( 2.571 0.000 0.445) 2.609 1.633 ( -0.274 0.000 -0.035) 0.276 1.653 ( -2.222 0.000 0.518) 2.282 1.676 ( -2.750 0.000 -0.755) 2.852 1.709 ( -2.418 0.000 -0.634) 2.500 1.762 ( -1.887 0.000 -0.610) 1.983 1.773 ( -4.220 0.000 -0.862) 4.307 1.848 ( 1.873 0.000 2.236) 2.917 1.924 ( -0.569 0.000 -1.395) 1.507 1.959 ( -4.014 0.000 0.090) 4.015 1.977 ( 0.222 0.000 -1.105) 1.127 2.209 ( 0.970 0.000 -0.527) 1.104 2.306 ( 1.190 0.000 2.542) 2.807 2.461 ( 0.408 0.000 0.960) 1.043 2.519 ( -0.079 0.000 -0.254) 0.265 2.553 ( 0.080 0.000 -5.534) 5.535 2.637 ( 0.114 0.000 -0.329) 0.348 2.808 ( 0.005 0.000 -0.004) 0.007 2.837 ( 0.559 0.000 0.237) 0.607 2.864 ( -0.484 0.000 -0.018) 0.484 2.975 ( 2.191 0.000 0.789) 2.328 3.333 ( -2.576 0.000 -0.262) 2.589 3.453 ( 2.878 0.000 -0.412) 2.907 3.457 ( 1.817 0.000 -0.856) 2.009 3.481 ( -0.243 0.000 -1.392) 1.413 3.506 ( 0.148 0.000 2.186) 2.191 3.515 ( -4.033 0.000 1.865) 4.443 3.532 ( -1.967 0.000 2.114) 2.888 3.556 ( -1.207 0.000 -0.996) 1.564 3.791 ( 2.575 0.000 1.970) 3.242 3.841 ( -1.472 0.000 -3.409) 3.713 4.015 ( 9.261 0.000 -0.508) 9.275 4.144 ( -0.429 0.000 -3.990) 4.013 4.183 ( -4.557 0.000 2.277) 5.094 4.209 ( -3.417 0.000 5.701) 6.646 4.217 ( -0.091 0.000 0.707) 0.712 4.254 ( 0.351 0.000 -0.953) 1.015 7.534 ( -0.169 0.000 -0.103) 0.198 7.551 ( 0.121 0.000 -0.001) 0.121 7.564 ( 0.043 0.000 0.283) 0.286 7.579 ( 0.361 0.000 0.264) 0.447 7.773 ( 0.016 0.000 -0.391) 0.391 7.781 ( -0.371 0.000 -0.097) 0.384 7.797 ( 0.006 0.000 0.182) 0.183 7.822 ( 0.166 0.000 -0.010) 0.166 12.915 ( -0.005 0.000 0.235) 0.235 12.920 ( -0.183 0.000 -0.279) 0.334 12.926 ( -0.008 0.000 0.302) 0.302 12.935 ( 0.065 0.000 -0.281) 0.288 13.981 ( 0.166 0.000 0.116) 0.203 13.983 ( 0.010 0.000 -0.106) 0.107 13.998 ( 0.040 0.000 -0.018) 0.044 14.008 ( 0.127 0.000 0.013) 0.128 23.314 ( -0.620 0.000 -0.880) 1.076 23.393 ( -1.025 0.000 1.660) 1.951 23.556 ( 0.455 0.000 0.051) 0.458 23.600 ( -0.884 0.000 -0.701) 1.129 23.894 ( -1.565 0.000 0.533) 1.653 24.170 ( 0.598 0.000 1.310) 1.440 24.375 ( 0.711 0.000 -6.011) 6.052 24.479 ( 2.879 0.000 1.426) 3.213 ======================= Grid point 5 (4/55) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 12.275 0.000) 12.275 0.302 ( 0.000 15.738 0.000) 15.738 0.573 ( 0.000 27.008 0.000) 27.008 0.716 ( 0.000 -0.105 0.000) 0.105 0.892 ( 0.000 -1.211 0.000) 1.211 1.005 ( 0.000 -3.501 0.000) 3.501 1.036 ( 0.000 5.027 0.000) 5.027 1.038 ( 0.000 0.389 0.000) 0.389 1.067 ( 0.000 2.548 0.000) 2.548 1.118 ( 0.000 1.528 0.000) 1.528 1.131 ( 0.000 0.192 0.000) 0.192 1.170 ( 0.000 0.467 0.000) 0.467 1.205 ( 0.000 0.550 0.000) 0.550 1.213 ( 0.000 3.375 0.000) 3.375 1.234 ( 0.000 4.973 0.000) 4.973 1.318 ( 0.000 2.881 0.000) 2.881 1.324 ( 0.000 1.829 0.000) 1.829 1.341 ( 0.000 4.665 0.000) 4.665 1.447 ( 0.000 3.572 0.000) 3.572 1.463 ( 0.000 4.712 0.000) 4.712 1.508 ( 0.000 0.428 0.000) 0.428 1.512 ( 0.000 -0.324 0.000) 0.324 1.553 ( 0.000 -0.120 0.000) 0.120 1.558 ( 0.000 3.530 0.000) 3.530 1.700 ( 0.000 1.528 0.000) 1.528 1.707 ( 0.000 -0.137 0.000) 0.137 1.731 ( 0.000 0.950 0.000) 0.950 1.733 ( 0.000 0.235 0.000) 0.235 1.805 ( 0.000 0.652 0.000) 0.652 1.885 ( 0.000 3.718 0.000) 3.718 1.908 ( 0.000 1.707 0.000) 1.707 1.948 ( 0.000 0.825 0.000) 0.825 2.062 ( 0.000 -0.851 0.000) 0.851 2.156 ( 0.000 2.239 0.000) 2.239 2.183 ( 0.000 0.444 0.000) 0.444 2.238 ( 0.000 2.182 0.000) 2.182 2.371 ( 0.000 -0.094 0.000) 0.094 2.449 ( 0.000 0.727 0.000) 0.727 2.565 ( 0.000 -1.580 0.000) 1.580 2.674 ( 0.000 -2.769 0.000) 2.769 2.815 ( 0.000 1.108 0.000) 1.108 2.828 ( 0.000 0.498 0.000) 0.498 2.906 ( 0.000 1.103 0.000) 1.103 3.044 ( 0.000 -1.096 0.000) 1.096 3.302 ( 0.000 -0.018 0.000) 0.018 3.391 ( 0.000 0.633 0.000) 0.633 3.428 ( 0.000 0.815 0.000) 0.815 3.451 ( 0.000 -3.037 0.000) 3.037 3.517 ( 0.000 -0.319 0.000) 0.319 3.553 ( 0.000 -1.832 0.000) 1.832 3.607 ( 0.000 -0.786 0.000) 0.786 3.668 ( 0.000 -0.756 0.000) 0.756 3.715 ( 0.000 -3.815 0.000) 3.815 3.767 ( 0.000 -2.963 0.000) 2.963 3.798 ( 0.000 -4.427 0.000) 4.427 3.810 ( 0.000 -0.107 0.000) 0.107 4.162 ( 0.000 0.031 0.000) 0.031 4.199 ( 0.000 0.647 0.000) 0.647 4.237 ( 0.000 0.928 0.000) 0.928 4.738 ( 0.000 -4.054 0.000) 4.054 7.534 ( 0.000 -0.433 0.000) 0.433 7.549 ( 0.000 -0.083 0.000) 0.083 7.554 ( 0.000 0.458 0.000) 0.458 7.567 ( 0.000 0.376 0.000) 0.376 7.778 ( 0.000 0.319 0.000) 0.319 7.784 ( 0.000 -0.098 0.000) 0.098 7.822 ( 0.000 0.875 0.000) 0.875 7.826 ( 0.000 1.375 0.000) 1.375 12.911 ( 0.000 -0.094 0.000) 0.094 12.923 ( 0.000 -0.325 0.000) 0.325 12.932 ( 0.000 0.524 0.000) 0.524 12.942 ( 0.000 0.397 0.000) 0.397 13.974 ( 0.000 -0.006 0.000) 0.006 13.982 ( 0.000 -0.009 0.000) 0.009 13.997 ( 0.000 -0.057 0.000) 0.057 13.999 ( 0.000 -0.144 0.000) 0.144 23.443 ( 0.000 1.234 0.000) 1.234 23.496 ( 0.000 0.386 0.000) 0.386 23.641 ( 0.000 1.170 0.000) 1.170 23.845 ( 0.000 -1.275 0.000) 1.275 23.881 ( 0.000 0.222 0.000) 0.222 24.006 ( 0.000 -2.708 0.000) 2.708 24.108 ( 0.000 -2.511 0.000) 2.511 24.220 ( 0.000 -4.910 0.000) 4.910 ======================= Grid point 6 (5/55) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 6.050 5.366 -0.687) 8.116 0.360 ( 6.463 9.619 3.269) 12.041 0.622 ( -2.640 6.349 1.294) 6.997 0.778 ( 9.552 17.036 3.633) 19.866 0.864 ( -2.509 3.010 -0.502) 3.951 0.963 ( -2.507 -1.725 0.150) 3.046 0.987 ( -4.857 1.508 -3.916) 6.419 1.025 ( -4.410 2.928 -1.960) 5.644 1.056 ( -1.082 1.218 2.075) 2.638 1.097 ( 0.907 0.943 2.066) 2.445 1.133 ( 1.707 0.998 1.553) 2.515 1.179 ( -2.144 4.034 0.308) 4.579 1.205 ( 1.350 2.033 -1.587) 2.911 1.229 ( 3.531 2.688 -0.844) 4.517 1.280 ( -1.001 2.457 -1.479) 3.038 1.324 ( 4.630 1.524 -0.239) 4.880 1.334 ( 1.134 3.292 -1.075) 3.644 1.370 ( 1.931 0.093 -1.517) 2.457 1.406 ( -1.849 4.672 -0.969) 5.117 1.461 ( -0.818 4.262 -0.759) 4.406 1.518 ( 1.249 0.254 -0.432) 1.346 1.527 ( 0.860 0.100 2.360) 2.514 1.545 ( -0.479 1.211 1.708) 2.148 1.609 ( 1.817 1.580 1.025) 2.617 1.681 ( -1.858 1.101 -0.226) 2.172 1.697 ( -0.956 0.714 0.443) 1.273 1.715 ( -1.168 0.923 0.205) 1.502 1.758 ( 0.255 0.415 1.562) 1.636 1.772 ( -0.897 0.436 -1.843) 2.096 1.829 ( -2.703 0.905 -0.465) 2.888 1.879 ( -3.389 2.413 -0.210) 4.165 1.935 ( -0.016 1.268 -1.150) 1.712 2.035 ( -1.686 1.883 -1.201) 2.799 2.128 ( -6.308 1.699 -2.625) 7.041 2.188 ( -0.326 0.871 -1.936) 2.148 2.257 ( 3.836 2.150 6.959) 8.232 2.424 ( 2.705 -2.870 -2.470) 4.654 2.467 ( 2.310 -1.391 -0.995) 2.874 2.529 ( -1.107 -0.518 -1.197) 1.711 2.731 ( 2.102 -0.130 -1.800) 2.770 2.806 ( 0.001 0.055 -0.324) 0.328 2.831 ( -0.710 0.913 1.129) 1.617 2.890 ( 0.181 1.058 -0.086) 1.077 2.965 ( -2.561 4.507 -5.057) 7.242 3.308 ( 1.145 -4.878 2.433) 5.570 3.402 ( -2.009 0.376 -0.437) 2.091 3.436 ( 1.860 0.485 0.255) 1.940 3.453 ( 0.208 -2.832 -0.817) 2.955 3.503 ( -1.474 -0.543 1.667) 2.290 3.537 ( -0.768 -1.218 0.633) 1.573 3.598 ( -3.400 1.371 1.987) 4.170 3.624 ( -2.013 -0.444 -0.572) 2.139 3.714 ( -0.717 -3.005 3.120) 4.390 3.815 ( 6.648 -4.232 1.028) 7.948 3.818 ( 1.586 -4.458 -3.961) 6.171 3.954 ( 6.861 -8.138 2.601) 10.957 4.162 ( 0.069 0.423 -0.763) 0.876 4.196 ( -0.120 0.120 0.153) 0.229 4.242 ( 0.445 1.013 0.216) 1.127 4.555 ( -12.600 5.143 2.021) 13.758 7.537 ( 0.184 -0.141 -0.222) 0.320 7.545 ( -0.090 -0.176 0.338) 0.392 7.560 ( 0.083 0.034 0.043) 0.099 7.579 ( 0.666 0.634 0.876) 1.270 7.778 ( -0.121 0.459 -0.332) 0.579 7.787 ( 0.208 -0.137 -0.255) 0.356 7.817 ( -0.350 1.408 0.443) 1.518 7.824 ( 0.002 0.824 -0.296) 0.876 12.912 ( -0.089 -0.055 0.149) 0.182 12.919 ( -0.185 -0.224 -0.032) 0.293 12.935 ( -0.006 0.445 0.055) 0.448 12.943 ( 0.132 0.494 0.094) 0.520 13.977 ( 0.208 0.002 0.079) 0.223 13.983 ( 0.077 0.016 -0.067) 0.104 13.997 ( 0.031 -0.065 -0.044) 0.084 14.002 ( 0.245 -0.129 0.037) 0.280 23.396 ( -2.866 2.168 0.125) 3.596 23.501 ( -8.666 7.536 1.394) 11.568 23.534 ( 1.677 -0.013 0.678) 1.809 23.637 ( -1.907 1.059 -0.079) 2.183 23.932 ( -4.486 -2.365 0.493) 5.095 24.113 ( 1.039 -3.514 0.412) 3.688 24.237 ( 11.141 -9.332 -10.002) 17.642 24.315 ( 6.423 -5.653 1.810) 8.746 ======================= Grid point 7 (6/55) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 7.710 1.904 -3.306) 8.602 0.490 ( 0.065 3.605 6.049) 7.042 0.619 ( 5.432 4.649 0.993) 7.218 0.771 ( -6.774 5.761 1.135) 8.964 0.837 ( -4.991 3.305 -3.566) 6.968 0.886 ( -0.213 2.154 -0.309) 2.186 0.948 ( -1.915 9.583 -1.637) 9.909 1.001 ( 1.579 1.747 0.661) 2.445 1.066 ( 0.938 2.785 1.517) 3.307 1.102 ( 0.412 0.915 0.151) 1.014 1.153 ( 1.072 7.055 0.524) 7.155 1.181 ( 0.678 3.743 0.171) 3.807 1.234 ( 1.438 1.799 0.589) 2.378 1.246 ( -0.120 5.274 -1.161) 5.401 1.306 ( 2.787 1.820 -1.384) 3.605 1.337 ( 0.709 -1.074 1.335) 1.855 1.364 ( -1.257 0.300 -0.890) 1.569 1.370 ( -0.466 -0.393 -0.632) 0.878 1.432 ( 2.214 2.461 -0.022) 3.310 1.465 ( 2.073 1.201 0.197) 2.403 1.525 ( -0.671 2.747 0.782) 2.934 1.546 ( 0.191 2.990 -0.147) 2.999 1.557 ( 0.511 0.460 0.660) 0.953 1.618 ( 0.106 -0.225 1.520) 1.540 1.656 ( -1.296 1.630 -0.308) 2.105 1.663 ( -1.879 0.902 0.745) 2.214 1.687 ( -0.897 1.906 -0.336) 2.133 1.729 ( 0.117 2.355 -1.819) 2.978 1.767 ( -1.421 -0.558 0.161) 1.535 1.798 ( -2.701 -0.043 -0.303) 2.718 1.830 ( -0.185 2.477 -1.325) 2.815 1.946 ( -1.687 2.156 0.338) 2.758 1.973 ( -1.415 2.628 0.271) 2.997 2.019 ( -1.339 2.919 -1.693) 3.630 2.194 ( 0.484 -1.137 -0.483) 1.326 2.331 ( 1.384 2.662 2.566) 3.948 2.447 ( 0.704 -1.928 -0.019) 2.052 2.497 ( 0.995 -2.963 -1.519) 3.475 2.521 ( 0.117 0.036 -0.297) 0.321 2.714 ( -1.086 4.566 -1.342) 4.881 2.816 ( 0.404 0.298 -0.238) 0.555 2.819 ( -0.444 0.409 0.618) 0.864 2.918 ( 1.343 1.742 -0.932) 2.389 2.938 ( 0.072 -1.035 0.730) 1.269 3.324 ( -0.730 -1.540 0.332) 1.737 3.376 ( 0.079 -5.155 -0.211) 5.160 3.449 ( -0.147 -2.053 -0.735) 2.185 3.460 ( 0.977 -0.026 -0.152) 0.989 3.481 ( -1.563 -0.967 1.573) 2.419 3.531 ( -0.021 -0.636 -0.151) 0.654 3.546 ( -2.183 1.033 1.425) 2.804 3.576 ( -1.205 1.226 -0.102) 1.722 3.755 ( 2.116 -3.948 0.308) 4.490 3.805 ( -0.771 -3.084 -1.781) 3.644 3.947 ( 5.004 -6.852 0.345) 8.492 4.036 ( 1.482 -6.316 1.116) 6.583 4.157 ( -0.127 0.603 -0.847) 1.048 4.199 ( 0.151 0.037 0.518) 0.541 4.265 ( 2.651 2.029 -0.228) 3.346 4.364 ( -8.114 4.702 1.195) 9.454 7.537 ( -0.044 0.343 -0.045) 0.348 7.549 ( 0.353 -0.263 -0.022) 0.441 7.558 ( -0.254 -0.264 0.171) 0.404 7.592 ( 0.315 0.832 0.422) 0.984 7.770 ( -0.313 0.250 -0.243) 0.468 7.795 ( 0.691 0.596 -0.434) 1.011 7.808 ( -0.757 1.252 0.420) 1.522 7.827 ( 0.202 0.501 -0.044) 0.542 12.909 ( -0.125 -0.351 0.005) 0.373 12.917 ( -0.010 0.093 0.046) 0.104 12.933 ( -0.115 0.382 -0.043) 0.401 12.946 ( 0.086 0.705 0.060) 0.713 13.981 ( 0.170 0.013 0.109) 0.203 13.983 ( 0.007 0.019 -0.102) 0.104 13.997 ( 0.045 -0.050 -0.018) 0.069 14.006 ( 0.126 -0.133 0.014) 0.184 23.357 ( -1.007 3.432 -0.516) 3.614 23.419 ( -1.850 2.956 1.407) 3.760 23.557 ( 0.539 0.185 -0.461) 0.732 23.603 ( -1.114 0.254 -0.557) 1.271 23.878 ( -1.350 -1.525 0.480) 2.092 24.131 ( 0.485 -3.798 0.659) 3.885 24.318 ( 2.214 -5.148 -3.903) 6.829 24.414 ( 2.646 -6.390 1.216) 7.022 ======================= Grid point 10 (7/55) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 12.560 0.000) 12.560 0.589 ( 0.000 13.839 0.000) 13.839 0.708 ( 0.000 2.136 0.000) 2.136 0.893 ( 0.000 1.389 0.000) 1.389 0.936 ( 0.000 -2.504 0.000) 2.504 1.027 ( 0.000 7.532 0.000) 7.532 1.072 ( 0.000 0.223 0.000) 0.223 1.081 ( 0.000 10.614 0.000) 10.614 1.132 ( 0.000 0.584 0.000) 0.584 1.162 ( 0.000 4.265 0.000) 4.265 1.165 ( 0.000 3.275 0.000) 3.275 1.171 ( 0.000 0.814 0.000) 0.814 1.224 ( 0.000 2.408 0.000) 2.408 1.259 ( 0.000 1.967 0.000) 1.967 1.292 ( 0.000 0.381 0.000) 0.381 1.369 ( 0.000 3.501 0.000) 3.501 1.370 ( 0.000 0.422 0.000) 0.422 1.382 ( 0.000 1.223 0.000) 1.223 1.476 ( 0.000 -0.932 0.000) 0.932 1.483 ( 0.000 -0.809 0.000) 0.809 1.561 ( 0.000 2.494 0.000) 2.494 1.573 ( 0.000 1.960 0.000) 1.960 1.602 ( 0.000 6.971 0.000) 6.971 1.615 ( 0.000 2.573 0.000) 2.573 1.714 ( 0.000 0.482 0.000) 0.482 1.716 ( 0.000 0.070 0.000) 0.070 1.746 ( 0.000 1.400 0.000) 1.400 1.754 ( 0.000 1.342 0.000) 1.342 1.814 ( 0.000 0.826 0.000) 0.826 1.934 ( 0.000 0.037 0.000) 0.037 1.969 ( 0.000 3.590 0.000) 3.590 2.015 ( 0.000 6.163 0.000) 6.163 2.035 ( 0.000 -1.947 0.000) 1.947 2.223 ( 0.000 3.764 0.000) 3.764 2.239 ( 0.000 6.583 0.000) 6.583 2.269 ( 0.000 0.984 0.000) 0.984 2.402 ( 0.000 3.679 0.000) 3.679 2.461 ( 0.000 0.389 0.000) 0.389 2.521 ( 0.000 -2.847 0.000) 2.847 2.601 ( 0.000 -4.491 0.000) 4.491 2.849 ( 0.000 2.357 0.000) 2.357 2.864 ( 0.000 3.203 0.000) 3.203 2.929 ( 0.000 1.619 0.000) 1.619 3.032 ( 0.000 0.233 0.000) 0.233 3.315 ( 0.000 1.455 0.000) 1.455 3.371 ( 0.000 -3.063 0.000) 3.063 3.417 ( 0.000 0.132 0.000) 0.132 3.433 ( 0.000 -0.963 0.000) 0.963 3.490 ( 0.000 -2.085 0.000) 2.085 3.524 ( 0.000 -0.838 0.000) 0.838 3.580 ( 0.000 -2.141 0.000) 2.141 3.636 ( 0.000 -4.090 0.000) 4.090 3.650 ( 0.000 -1.132 0.000) 1.132 3.690 ( 0.000 -4.590 0.000) 4.590 3.707 ( 0.000 -4.262 0.000) 4.262 3.801 ( 0.000 -1.029 0.000) 1.029 4.171 ( 0.000 0.945 0.000) 0.945 4.206 ( 0.000 0.063 0.000) 0.063 4.250 ( 0.000 0.272 0.000) 0.272 4.628 ( 0.000 -7.307 0.000) 7.307 7.530 ( 0.000 0.025 0.000) 0.025 7.549 ( 0.000 0.054 0.000) 0.054 7.562 ( 0.000 0.349 0.000) 0.349 7.572 ( 0.000 0.146 0.000) 0.146 7.789 ( 0.000 0.826 0.000) 0.826 7.790 ( 0.000 0.651 0.000) 0.651 7.839 ( 0.000 0.761 0.000) 0.761 7.848 ( 0.000 0.744 0.000) 0.744 12.914 ( 0.000 0.344 0.000) 0.344 12.919 ( 0.000 -0.041 0.000) 0.041 12.938 ( 0.000 0.108 0.000) 0.108 12.947 ( 0.000 0.039 0.000) 0.039 13.974 ( 0.000 0.018 0.000) 0.018 13.982 ( 0.000 -0.039 0.000) 0.039 13.995 ( 0.000 -0.202 0.000) 0.202 13.995 ( 0.000 -0.103 0.000) 0.103 23.475 ( 0.000 2.031 0.000) 2.031 23.512 ( 0.000 1.321 0.000) 1.321 23.660 ( 0.000 0.721 0.000) 0.721 23.804 ( 0.000 -3.132 0.000) 3.132 23.889 ( 0.000 0.549 0.000) 0.549 23.950 ( 0.000 -2.573 0.000) 2.573 24.046 ( 0.000 -3.716 0.000) 3.716 24.102 ( 0.000 -6.882 0.000) 6.882 ======================= Grid point 11 (8/55) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.455 10.858 -0.071) 10.868 0.580 ( 0.719 12.093 -1.038) 12.159 0.733 ( 1.689 6.359 -0.046) 6.580 0.892 ( -0.358 -0.258 -0.980) 1.075 0.909 ( -1.542 -0.293 -0.375) 1.614 1.013 ( -5.174 1.101 0.539) 5.317 1.070 ( -1.263 0.582 0.607) 1.517 1.085 ( -0.189 2.336 -2.109) 3.153 1.122 ( 1.236 7.283 0.857) 7.437 1.133 ( 0.083 5.918 1.474) 6.099 1.181 ( 2.691 3.565 1.075) 4.594 1.226 ( 3.443 2.019 -2.108) 4.514 1.262 ( 1.311 4.392 1.864) 4.948 1.272 ( 1.004 1.796 0.498) 2.117 1.314 ( 0.041 -0.917 0.752) 1.187 1.344 ( 0.824 2.600 1.312) 3.026 1.378 ( 0.927 2.061 -0.430) 2.300 1.391 ( 0.856 0.884 -1.952) 2.307 1.470 ( -0.805 0.966 -0.901) 1.547 1.477 ( -0.006 -0.420 -0.934) 1.024 1.559 ( -2.108 0.942 1.989) 3.047 1.589 ( 0.965 2.279 -0.104) 2.477 1.598 ( 0.637 3.644 2.232) 4.321 1.637 ( 1.222 3.956 -0.523) 4.173 1.667 ( -1.340 -0.663 -0.107) 1.499 1.696 ( -2.415 -0.275 -0.820) 2.565 1.737 ( -0.764 0.182 0.671) 1.033 1.782 ( 1.560 2.307 -0.349) 2.806 1.805 ( -0.830 3.000 0.165) 3.117 1.898 ( -2.947 1.464 -0.169) 3.295 1.927 ( -2.996 6.667 -2.657) 7.778 1.987 ( 0.872 2.430 -0.803) 2.703 2.061 ( -0.486 1.236 0.814) 1.558 2.179 ( -1.933 3.910 -2.999) 5.293 2.226 ( -3.130 2.157 -2.043) 4.316 2.328 ( 3.812 4.882 5.430) 8.238 2.392 ( -0.235 -0.021 -0.435) 0.495 2.466 ( 0.416 1.100 0.302) 1.214 2.516 ( 0.282 -0.695 -1.153) 1.375 2.655 ( 3.690 -6.246 1.011) 7.325 2.836 ( -0.987 2.771 -1.349) 3.236 2.864 ( -0.379 2.629 1.250) 2.936 2.923 ( -0.041 2.223 0.346) 2.250 3.022 ( -0.969 1.752 -2.092) 2.896 3.265 ( -1.978 0.300 0.164) 2.007 3.375 ( -0.818 -2.938 -0.270) 3.061 3.420 ( -0.815 -0.257 0.294) 0.904 3.439 ( 0.558 -1.349 -0.199) 1.474 3.481 ( -0.427 -0.764 0.867) 1.232 3.521 ( -0.092 -0.420 -0.648) 0.778 3.583 ( -1.443 -2.620 0.321) 3.008 3.619 ( -1.436 -0.323 -0.447) 1.539 3.650 ( -0.884 -3.434 0.450) 3.575 3.708 ( 4.137 -5.746 1.994) 7.356 3.730 ( 2.251 -4.099 -1.745) 4.991 3.864 ( 4.602 -3.362 0.539) 5.724 4.174 ( 0.241 0.802 -0.491) 0.971 4.200 ( -0.340 0.226 0.027) 0.409 4.255 ( 0.534 0.298 0.636) 0.882 4.545 ( -7.436 -4.348 -0.073) 8.614 7.533 ( 0.331 -0.136 -0.172) 0.397 7.548 ( -0.166 0.265 0.592) 0.669 7.561 ( -0.083 0.177 -0.182) 0.267 7.585 ( 0.847 0.011 0.628) 1.055 7.790 ( -0.092 0.776 -0.477) 0.915 7.794 ( 0.571 0.790 -0.050) 0.976 7.835 ( -0.090 0.696 0.067) 0.705 7.844 ( -0.485 0.873 0.106) 1.004 12.912 ( -0.397 0.067 0.030) 0.404 12.919 ( 0.245 0.258 0.036) 0.357 12.941 ( -0.018 0.087 -0.000) 0.089 12.947 ( 0.162 -0.042 0.215) 0.273 13.977 ( 0.225 0.024 0.062) 0.235 13.983 ( 0.100 -0.018 -0.061) 0.119 13.995 ( 0.058 -0.110 -0.035) 0.129 13.999 ( 0.228 -0.191 0.037) 0.300 23.437 ( -2.236 2.266 0.533) 3.228 23.539 ( 0.217 0.827 1.538) 1.759 23.619 ( -5.303 4.099 -2.272) 7.077 23.650 ( -4.410 0.314 0.321) 4.432 23.877 ( -2.719 -2.910 0.301) 3.994 24.030 ( 1.636 -4.477 -0.988) 4.868 24.110 ( 7.891 -4.779 -1.309) 9.317 24.181 ( 5.457 -7.674 0.652) 9.439 ======================= Grid point 12 (9/55) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 4.837 7.698 -0.455) 9.103 0.613 ( 1.426 8.816 1.362) 9.034 0.753 ( 0.791 7.370 0.986) 7.478 0.834 ( -4.740 0.908 -3.061) 5.716 0.889 ( -3.479 4.615 0.661) 5.817 0.920 ( 0.430 1.105 0.242) 1.210 1.052 ( -0.442 0.770 0.100) 0.893 1.083 ( 0.174 2.423 -0.668) 2.520 1.135 ( 0.980 2.615 -0.924) 2.941 1.145 ( -0.389 6.261 1.131) 6.374 1.235 ( 1.457 1.634 1.061) 2.433 1.259 ( -0.111 1.820 -0.467) 1.882 1.280 ( 1.851 2.824 -0.107) 3.378 1.291 ( 0.516 0.310 -0.873) 1.061 1.310 ( -0.026 -1.474 0.144) 1.481 1.356 ( 0.187 2.795 0.065) 2.802 1.393 ( -1.516 2.599 0.638) 3.076 1.402 ( -0.139 2.574 -1.267) 2.873 1.457 ( 1.289 1.578 -0.646) 2.138 1.495 ( 1.036 1.177 0.826) 1.772 1.544 ( 0.099 -1.779 1.742) 2.492 1.580 ( -1.518 -0.483 -1.538) 2.215 1.613 ( 0.847 2.386 2.144) 3.318 1.657 ( 0.058 0.766 1.748) 1.909 1.664 ( 1.569 2.807 1.194) 3.430 1.688 ( 0.682 3.844 0.613) 3.952 1.709 ( -2.122 -1.232 -2.827) 3.743 1.769 ( -1.649 1.778 -0.615) 2.502 1.803 ( 0.429 7.216 0.709) 7.263 1.845 ( -1.611 3.714 -0.878) 4.142 1.918 ( 2.120 5.547 -1.371) 6.095 2.007 ( -0.498 3.035 -0.188) 3.081 2.029 ( -0.940 3.281 0.265) 3.424 2.103 ( -3.604 6.126 -1.333) 7.232 2.185 ( -0.433 0.781 -0.815) 1.209 2.395 ( 0.455 -2.153 0.381) 2.233 2.396 ( 1.146 2.387 1.234) 2.921 2.474 ( 0.277 1.308 0.312) 1.373 2.522 ( 0.388 0.393 -0.366) 0.662 2.712 ( 1.565 -6.931 0.476) 7.122 2.810 ( -0.805 2.662 -0.696) 2.867 2.862 ( -0.221 3.128 0.762) 3.227 2.936 ( 0.932 2.802 -0.022) 2.953 2.988 ( -1.253 2.689 -0.962) 3.119 3.263 ( 0.918 -2.510 0.449) 2.710 3.335 ( -2.273 -0.442 -0.497) 2.368 3.417 ( 0.229 -1.723 0.116) 1.742 3.443 ( 0.093 -1.157 0.329) 1.206 3.477 ( -0.442 0.404 0.336) 0.687 3.507 ( -0.794 -1.707 -0.864) 2.071 3.557 ( -0.776 -0.007 1.237) 1.460 3.588 ( -0.970 0.090 0.369) 1.041 3.651 ( 0.360 -5.966 -2.110) 6.339 3.745 ( 0.930 -3.171 0.238) 3.313 3.805 ( 2.651 -6.973 0.843) 7.507 3.938 ( 2.402 -4.849 0.160) 5.414 4.171 ( -0.139 0.769 -0.582) 0.974 4.202 ( 0.205 0.241 0.577) 0.658 4.288 ( 3.342 0.252 -0.011) 3.351 4.395 ( -7.340 -1.029 0.046) 7.411 7.540 ( 0.488 -0.134 -0.370) 0.627 7.548 ( -0.053 0.223 0.844) 0.875 7.556 ( -0.343 0.149 -0.364) 0.522 7.600 ( 0.370 -0.058 0.342) 0.507 7.783 ( -0.271 1.092 -0.269) 1.157 7.809 ( 0.879 0.806 -0.003) 1.193 7.830 ( -0.801 0.865 -0.194) 1.195 7.838 ( 0.088 0.614 0.267) 0.675 12.906 ( -0.178 0.026 -0.051) 0.187 12.923 ( 0.092 0.390 0.058) 0.405 12.938 ( -0.136 0.108 -0.042) 0.178 12.952 ( 0.130 -0.109 0.156) 0.230 13.982 ( 0.182 0.031 0.089) 0.205 13.984 ( 0.014 0.014 -0.089) 0.092 13.996 ( 0.058 -0.078 -0.014) 0.098 14.003 ( 0.118 -0.216 0.016) 0.247 23.412 ( -0.602 2.416 0.328) 2.511 23.500 ( -2.574 4.674 1.242) 5.478 23.559 ( -0.746 -0.224 -1.599) 1.779 23.612 ( -0.604 0.881 -0.350) 1.124 23.845 ( -0.801 -1.657 0.361) 1.876 24.045 ( 0.411 -4.767 0.095) 4.786 24.210 ( 2.890 -5.609 -1.344) 6.452 24.262 ( 2.202 -8.692 0.680) 8.993 ======================= Grid point 15 (10/55) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 11.141 0.000) 11.141 0.768 ( 0.000 3.640 0.000) 3.640 0.793 ( 0.000 6.370 0.000) 6.370 0.908 ( 0.000 -0.356 0.000) 0.356 0.933 ( 0.000 1.808 0.000) 1.808 1.029 ( 0.000 -4.043 0.000) 4.043 1.080 ( 0.000 1.901 0.000) 1.901 1.091 ( 0.000 0.188 0.000) 0.188 1.174 ( 0.000 -0.208 0.000) 0.208 1.205 ( 0.000 2.186 0.000) 2.186 1.241 ( 0.000 2.059 0.000) 2.059 1.280 ( 0.000 1.051 0.000) 1.051 1.291 ( 0.000 3.542 0.000) 3.542 1.324 ( 0.000 4.908 0.000) 4.908 1.326 ( 0.000 4.230 0.000) 4.230 1.355 ( 0.000 -1.223 0.000) 1.223 1.357 ( 0.000 -1.742 0.000) 1.742 1.428 ( 0.000 1.440 0.000) 1.440 1.465 ( 0.000 -1.271 0.000) 1.271 1.467 ( 0.000 -1.036 0.000) 1.036 1.570 ( 0.000 -0.288 0.000) 0.288 1.586 ( 0.000 -0.705 0.000) 0.705 1.659 ( 0.000 0.484 0.000) 0.484 1.666 ( 0.000 0.223 0.000) 0.223 1.722 ( 0.000 0.272 0.000) 0.272 1.722 ( 0.000 0.606 0.000) 0.606 1.776 ( 0.000 3.687 0.000) 3.687 1.815 ( 0.000 4.443 0.000) 4.443 1.864 ( 0.000 3.397 0.000) 3.397 1.941 ( 0.000 1.284 0.000) 1.284 1.968 ( 0.000 -3.140 0.000) 3.140 2.014 ( 0.000 -0.585 0.000) 0.585 2.117 ( 0.000 4.410 0.000) 4.410 2.239 ( 0.000 -1.409 0.000) 1.409 2.347 ( 0.000 4.871 0.000) 4.871 2.365 ( 0.000 4.511 0.000) 4.511 2.467 ( 0.000 0.451 0.000) 0.451 2.470 ( 0.000 -1.680 0.000) 1.680 2.473 ( 0.000 2.547 0.000) 2.547 2.522 ( 0.000 -3.137 0.000) 3.137 2.897 ( 0.000 2.403 0.000) 2.403 2.919 ( 0.000 1.623 0.000) 1.623 2.994 ( 0.000 5.306 0.000) 5.306 3.058 ( 0.000 2.083 0.000) 2.083 3.327 ( 0.000 -1.168 0.000) 1.168 3.344 ( 0.000 0.508 0.000) 0.508 3.395 ( 0.000 -1.068 0.000) 1.068 3.417 ( 0.000 -0.389 0.000) 0.389 3.472 ( 0.000 -0.185 0.000) 0.185 3.514 ( 0.000 -0.253 0.000) 0.253 3.526 ( 0.000 -3.081 0.000) 3.081 3.576 ( 0.000 -2.036 0.000) 2.036 3.602 ( 0.000 -4.401 0.000) 4.401 3.604 ( 0.000 -3.201 0.000) 3.201 3.677 ( 0.000 1.028 0.000) 1.028 3.770 ( 0.000 -2.238 0.000) 2.238 4.196 ( 0.000 1.242 0.000) 1.242 4.203 ( 0.000 -0.206 0.000) 0.206 4.257 ( 0.000 1.275 0.000) 1.275 4.473 ( 0.000 -8.434 0.000) 8.434 7.535 ( 0.000 0.468 0.000) 0.468 7.550 ( 0.000 -0.006 0.000) 0.006 7.567 ( 0.000 0.163 0.000) 0.163 7.572 ( 0.000 -0.174 0.000) 0.174 7.805 ( 0.000 0.773 0.000) 0.773 7.806 ( 0.000 0.777 0.000) 0.777 7.849 ( 0.000 0.294 0.000) 0.294 7.854 ( 0.000 0.018 0.000) 0.018 12.921 ( 0.000 0.249 0.000) 0.249 12.923 ( 0.000 0.569 0.000) 0.569 12.936 ( 0.000 -0.307 0.000) 0.307 12.944 ( 0.000 -0.357 0.000) 0.357 13.975 ( 0.000 0.083 0.000) 0.083 13.980 ( 0.000 -0.118 0.000) 0.118 13.992 ( 0.000 -0.100 0.000) 0.100 13.993 ( 0.000 -0.110 0.000) 0.110 23.517 ( 0.000 2.277 0.000) 2.277 23.541 ( 0.000 1.447 0.000) 1.447 23.667 ( 0.000 0.065 0.000) 0.065 23.734 ( 0.000 -3.749 0.000) 3.749 23.902 ( 0.000 0.870 0.000) 0.870 23.918 ( 0.000 -0.846 0.000) 0.846 23.977 ( 0.000 -3.232 0.000) 3.232 23.983 ( 0.000 -4.976 0.000) 4.976 ======================= Grid point 16 (11/55) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -1.182 10.650 0.579) 10.731 0.776 ( -0.372 7.174 -1.675) 7.377 0.842 ( 4.239 4.411 0.432) 6.133 0.886 ( -1.616 0.964 -1.244) 2.256 0.930 ( -0.526 0.906 0.345) 1.103 1.015 ( -0.752 -4.862 0.266) 4.927 1.048 ( -1.923 2.895 0.775) 3.561 1.111 ( -0.422 0.611 -1.626) 1.788 1.172 ( 0.259 0.582 0.386) 0.745 1.200 ( 0.205 2.309 -0.129) 2.322 1.251 ( 0.767 2.613 0.226) 2.733 1.275 ( -0.225 0.244 -0.832) 0.895 1.286 ( -1.632 0.722 -0.269) 1.805 1.322 ( 0.965 3.698 -0.877) 3.922 1.354 ( 0.433 -0.140 0.882) 0.993 1.369 ( -0.339 1.262 0.400) 1.367 1.383 ( 3.175 0.213 1.996) 3.756 1.429 ( 1.535 1.863 0.679) 2.508 1.455 ( 0.162 -1.398 -0.661) 1.555 1.474 ( -0.082 -0.884 -1.025) 1.356 1.552 ( -3.009 -0.364 0.991) 3.188 1.590 ( -0.150 -2.495 1.191) 2.769 1.644 ( -0.115 2.446 0.496) 2.498 1.664 ( -2.284 0.277 -0.753) 2.421 1.702 ( -1.092 -0.925 -0.878) 1.679 1.711 ( 1.305 0.541 0.064) 1.414 1.748 ( -1.469 4.374 -0.559) 4.647 1.846 ( 1.674 4.299 0.422) 4.633 1.862 ( -0.606 1.068 0.282) 1.260 1.936 ( 0.442 3.419 -0.253) 3.457 1.973 ( -0.361 -1.649 0.126) 1.693 2.021 ( 0.902 0.625 -0.376) 1.160 2.120 ( 0.349 4.295 0.612) 4.352 2.224 ( -1.494 -0.844 -0.281) 1.738 2.300 ( -2.232 6.751 -3.888) 8.104 2.381 ( -0.241 0.629 0.039) 0.675 2.424 ( -0.872 1.939 1.969) 2.897 2.489 ( 1.287 -1.241 -0.182) 1.796 2.523 ( 1.428 1.394 0.676) 2.107 2.547 ( 2.488 -2.598 1.000) 3.733 2.890 ( -0.783 2.634 -0.339) 2.769 2.916 ( -0.318 1.833 0.576) 1.948 2.986 ( -0.348 4.542 0.048) 4.556 3.053 ( -0.655 1.619 -0.331) 1.778 3.298 ( -2.727 2.329 -0.694) 3.653 3.339 ( 0.465 -0.273 0.154) 0.561 3.385 ( -0.376 -2.944 -0.085) 2.969 3.410 ( -0.844 -1.111 0.578) 1.510 3.492 ( 0.758 0.981 -0.414) 1.307 3.510 ( -0.357 -1.161 -2.194) 2.508 3.527 ( 0.394 -2.453 -0.029) 2.485 3.580 ( -0.353 -3.447 -1.214) 3.671 3.599 ( -0.412 -1.717 1.062) 2.061 3.624 ( 1.752 -3.147 2.733) 4.521 3.688 ( 1.644 0.198 -0.718) 1.805 3.798 ( 2.437 -3.687 0.028) 4.419 4.191 ( -0.175 0.826 -0.584) 1.027 4.206 ( -0.097 0.419 1.086) 1.168 4.259 ( 0.409 0.760 0.037) 0.864 4.432 ( -3.875 -6.772 -0.362) 7.810 7.536 ( 0.181 0.487 -0.023) 0.520 7.551 ( -0.051 0.070 0.502) 0.509 7.565 ( -0.083 0.219 -0.187) 0.300 7.580 ( 0.605 -0.543 0.190) 0.835 7.807 ( 0.153 0.827 -0.310) 0.897 7.810 ( 0.434 0.736 0.136) 0.865 7.845 ( -0.201 0.342 -0.094) 0.408 7.853 ( -0.282 0.055 0.088) 0.300 12.916 ( -0.339 0.416 -0.021) 0.537 12.926 ( 0.231 0.414 -0.004) 0.475 12.938 ( 0.086 -0.383 0.194) 0.438 12.943 ( -0.063 -0.380 -0.016) 0.385 13.978 ( 0.232 0.076 0.032) 0.246 13.982 ( 0.148 -0.081 -0.044) 0.174 13.993 ( 0.101 -0.058 -0.012) 0.117 13.996 ( 0.177 -0.164 0.025) 0.242 23.482 ( -2.072 2.479 0.038) 3.231 23.551 ( -0.403 -0.060 0.210) 0.458 23.647 ( -1.910 0.321 0.071) 1.938 23.670 ( -4.590 0.707 -0.634) 4.687 23.843 ( -1.622 -0.193 0.323) 1.665 23.948 ( -0.077 -4.351 0.456) 4.375 24.038 ( 6.006 -2.806 -0.071) 6.630 24.057 ( 4.362 -4.470 -0.701) 6.285 ======================= Grid point 17 (12/55) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 2.177 10.075 -0.365) 10.314 0.781 ( 1.499 7.166 -0.338) 7.329 0.840 ( -1.672 3.448 -0.268) 3.842 0.895 ( -1.473 2.682 0.054) 3.060 0.927 ( 2.228 1.106 -0.232) 2.498 0.985 ( -3.980 3.793 0.946) 5.579 1.037 ( 2.216 -0.992 -0.297) 2.445 1.096 ( 0.132 -0.778 -1.260) 1.487 1.169 ( 0.389 1.253 -0.455) 1.389 1.213 ( -4.122 -0.201 1.515) 4.397 1.231 ( 1.515 -0.899 1.114) 2.084 1.250 ( -0.808 -1.877 -0.220) 2.055 1.303 ( 0.992 2.503 1.501) 3.082 1.325 ( -0.118 2.440 -3.063) 3.918 1.357 ( -0.016 2.989 -0.400) 3.016 1.368 ( 1.371 0.356 0.498) 1.501 1.422 ( -2.634 -0.456 -0.077) 2.674 1.439 ( 2.035 1.122 -1.030) 2.542 1.461 ( 0.828 -2.065 -1.095) 2.480 1.484 ( -0.039 -1.432 2.504) 2.885 1.520 ( -0.105 0.360 0.001) 0.375 1.582 ( -2.487 0.577 -1.304) 2.866 1.608 ( 0.715 -1.464 2.601) 3.069 1.658 ( -1.702 -2.531 -0.979) 3.203 1.669 ( 0.168 2.259 0.175) 2.272 1.743 ( 1.728 2.533 0.835) 3.178 1.765 ( 1.387 1.948 0.082) 2.393 1.820 ( -1.661 2.175 -1.169) 2.976 1.891 ( 1.445 3.220 0.974) 3.661 1.927 ( -1.235 3.955 -0.964) 4.254 1.987 ( 1.638 1.020 1.056) 2.200 2.028 ( -0.308 -0.151 -0.598) 0.689 2.134 ( 0.661 5.443 0.531) 5.509 2.191 ( -1.405 2.013 -0.300) 2.473 2.252 ( -1.173 6.394 -1.830) 6.754 2.371 ( -0.307 0.601 0.049) 0.677 2.422 ( -0.358 0.141 0.157) 0.416 2.508 ( 0.706 -2.216 0.203) 2.334 2.547 ( 0.667 2.112 0.213) 2.225 2.587 ( 0.956 -2.260 0.805) 2.582 2.871 ( -0.705 3.200 -0.351) 3.295 2.913 ( -0.099 1.680 0.281) 1.707 2.995 ( 1.070 3.119 0.598) 3.351 3.029 ( -1.444 1.695 -0.693) 2.332 3.260 ( -0.846 1.767 -0.277) 1.978 3.340 ( -0.711 0.628 -0.186) 0.967 3.373 ( 0.158 -2.264 0.230) 2.281 3.428 ( 1.688 -1.233 1.357) 2.492 3.472 ( -2.014 -1.230 -1.955) 3.065 3.489 ( -0.580 0.437 -0.176) 0.747 3.542 ( 0.639 -1.923 0.632) 2.123 3.560 ( -0.687 -1.811 -1.315) 2.341 3.592 ( -0.405 -0.174 0.483) 0.654 3.669 ( 1.338 -4.648 0.990) 4.937 3.722 ( 1.354 -1.149 -0.056) 1.777 3.840 ( 1.490 -5.363 -0.094) 5.567 4.187 ( -0.089 0.962 -0.171) 0.981 4.208 ( -0.044 0.302 0.498) 0.584 4.281 ( 2.088 -0.536 -0.035) 2.156 4.348 ( -4.183 -3.367 -0.215) 5.374 7.542 ( 0.400 0.381 -0.120) 0.565 7.550 ( -0.233 0.109 0.489) 0.552 7.562 ( -0.096 0.377 -0.216) 0.445 7.590 ( 0.301 -0.906 0.116) 0.962 7.806 ( -0.044 1.145 -0.167) 1.158 7.822 ( 0.602 0.458 0.202) 0.784 7.841 ( -0.334 0.351 -0.438) 0.653 7.847 ( -0.189 0.188 0.307) 0.406 12.911 ( -0.143 0.557 -0.047) 0.577 12.930 ( 0.113 0.257 -0.015) 0.281 12.938 ( -0.113 -0.111 0.085) 0.179 12.943 ( 0.066 -0.714 0.059) 0.719 13.982 ( 0.177 0.053 0.051) 0.192 13.984 ( 0.051 -0.006 -0.060) 0.079 13.995 ( 0.072 -0.033 -0.005) 0.079 13.999 ( 0.099 -0.208 0.014) 0.231 23.456 ( -0.687 2.260 0.218) 2.372 23.534 ( -0.861 -1.393 0.205) 1.651 23.585 ( -2.280 3.086 -0.466) 3.866 23.631 ( -0.674 0.661 -0.309) 0.994 23.830 ( -0.181 0.555 0.295) 0.654 23.956 ( 0.355 -4.626 0.305) 4.649 24.117 ( 2.344 -4.011 -0.839) 4.721 24.119 ( 1.783 -5.238 0.417) 5.549 ======================= Grid point 20 (13/55) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 -1.022 0.000) 1.022 0.822 ( 0.000 1.022 0.000) 1.022 0.881 ( 0.000 -5.846 0.000) 5.846 0.881 ( 0.000 5.846 0.000) 5.846 0.942 ( 0.000 -1.211 0.000) 1.211 0.942 ( 0.000 1.211 0.000) 1.211 1.107 ( 0.000 -0.644 0.000) 0.644 1.107 ( 0.000 0.644 0.000) 0.644 1.213 ( 0.000 -3.247 0.000) 3.247 1.213 ( 0.000 3.247 0.000) 3.247 1.271 ( 0.000 -0.917 0.000) 0.917 1.271 ( 0.000 0.917 0.000) 0.917 1.300 ( 0.000 -0.414 0.000) 0.414 1.300 ( 0.000 0.414 0.000) 0.414 1.374 ( 0.000 -1.421 0.000) 1.421 1.374 ( 0.000 1.421 0.000) 1.421 1.416 ( 0.000 -3.674 0.000) 3.674 1.416 ( 0.000 3.674 0.000) 3.674 1.445 ( 0.000 -0.924 0.000) 0.924 1.445 ( 0.000 0.924 0.000) 0.924 1.565 ( 0.000 -0.558 0.000) 0.558 1.565 ( 0.000 0.558 0.000) 0.558 1.660 ( 0.000 -0.296 0.000) 0.296 1.660 ( 0.000 0.296 0.000) 0.296 1.724 ( 0.000 -0.004 0.000) 0.004 1.724 ( 0.000 0.004 0.000) 0.004 1.861 ( 0.000 -1.672 0.000) 1.672 1.861 ( 0.000 1.672 0.000) 1.672 1.903 ( 0.000 -2.193 0.000) 2.193 1.903 ( 0.000 2.193 0.000) 2.193 1.984 ( 0.000 -2.400 0.000) 2.400 1.984 ( 0.000 2.400 0.000) 2.400 2.192 ( 0.000 -3.444 0.000) 3.444 2.192 ( 0.000 3.444 0.000) 3.444 2.391 ( 0.000 -0.441 0.000) 0.441 2.391 ( 0.000 0.441 0.000) 0.441 2.461 ( 0.000 -0.712 0.000) 0.712 2.461 ( 0.000 0.712 0.000) 0.712 2.504 ( 0.000 -0.318 0.000) 0.318 2.504 ( 0.000 0.318 0.000) 0.318 2.928 ( 0.000 -0.612 0.000) 0.612 2.928 ( 0.000 0.612 0.000) 0.612 3.073 ( 0.000 -1.646 0.000) 1.646 3.073 ( 0.000 1.646 0.000) 1.646 3.329 ( 0.000 -1.011 0.000) 1.011 3.329 ( 0.000 1.011 0.000) 1.011 3.402 ( 0.000 -0.824 0.000) 0.824 3.402 ( 0.000 0.824 0.000) 0.824 3.487 ( 0.000 -1.224 0.000) 1.224 3.487 ( 0.000 1.224 0.000) 1.224 3.523 ( 0.000 -2.325 0.000) 2.325 3.523 ( 0.000 2.325 0.000) 2.325 3.568 ( 0.000 -0.401 0.000) 0.401 3.568 ( 0.000 0.401 0.000) 0.401 3.719 ( 0.000 -2.899 0.000) 2.899 3.719 ( 0.000 2.899 0.000) 2.899 4.203 ( 0.000 -0.124 0.000) 0.124 4.203 ( 0.000 0.124 0.000) 0.124 4.329 ( 0.000 -6.151 0.000) 6.151 4.329 ( 0.000 6.151 0.000) 6.151 7.545 ( 0.000 -0.470 0.000) 0.470 7.545 ( 0.000 0.470 0.000) 0.470 7.569 ( 0.000 -0.071 0.000) 0.071 7.569 ( 0.000 0.071 0.000) 0.071 7.814 ( 0.000 -0.025 0.000) 0.025 7.814 ( 0.000 0.025 0.000) 0.025 7.852 ( 0.000 -0.140 0.000) 0.140 7.852 ( 0.000 0.140 0.000) 0.140 12.928 ( 0.000 -0.389 0.000) 0.389 12.928 ( 0.000 0.389 0.000) 0.389 12.935 ( 0.000 -0.546 0.000) 0.546 12.935 ( 0.000 0.546 0.000) 0.546 13.978 ( 0.000 -0.148 0.000) 0.148 13.978 ( 0.000 0.148 0.000) 0.148 13.992 ( 0.000 -0.048 0.000) 0.048 13.992 ( 0.000 0.048 0.000) 0.048 23.551 ( 0.000 -0.799 0.000) 0.799 23.551 ( 0.000 0.799 0.000) 0.799 23.678 ( 0.000 -1.711 0.000) 1.711 23.678 ( 0.000 1.711 0.000) 1.711 23.917 ( 0.000 -0.345 0.000) 0.345 23.917 ( 0.000 0.345 0.000) 0.345 23.932 ( 0.000 -0.790 0.000) 0.790 23.932 ( 0.000 0.790 0.000) 0.790 ======================= Grid point 22 (14/55) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.320 -4.261 0.570) 4.310 0.811 ( -0.320 4.261 0.570) 4.310 0.899 ( 0.946 -1.805 -0.340) 2.065 0.899 ( 0.946 1.805 -0.340) 2.065 0.935 ( 0.053 -1.575 -0.348) 1.613 0.935 ( 0.053 1.575 -0.348) 1.613 1.102 ( -0.440 -1.745 -0.219) 1.813 1.102 ( -0.440 1.745 -0.219) 1.813 1.204 ( -1.238 -2.931 -0.493) 3.220 1.204 ( -1.238 2.931 -0.493) 3.220 1.270 ( -1.141 -0.789 -0.356) 1.432 1.270 ( -1.141 0.789 -0.356) 1.432 1.316 ( 1.965 -3.509 0.461) 4.048 1.316 ( 1.965 3.509 0.461) 4.048 1.375 ( -0.183 -1.273 -0.106) 1.290 1.375 ( -0.183 1.273 -0.106) 1.290 1.409 ( 0.110 -2.450 0.251) 2.465 1.409 ( 0.110 2.450 0.251) 2.465 1.462 ( 1.197 -1.047 -0.519) 1.672 1.462 ( 1.197 1.047 -0.519) 1.672 1.550 ( -1.662 -0.834 1.593) 2.448 1.550 ( -1.662 0.834 1.593) 2.448 1.670 ( -0.119 -0.702 0.030) 0.712 1.670 ( -0.119 0.702 0.030) 0.712 1.692 ( -1.326 -1.403 -0.659) 2.040 1.692 ( -1.326 1.403 -0.659) 2.040 1.838 ( -1.240 -3.432 -0.945) 3.770 1.838 ( -1.240 3.432 -0.945) 3.770 1.923 ( 1.323 -3.259 1.301) 3.750 1.923 ( 1.323 3.259 1.301) 3.750 2.000 ( 0.933 -2.401 -0.540) 2.632 2.000 ( 0.933 2.401 -0.540) 2.632 2.188 ( -0.099 -2.733 0.309) 2.753 2.188 ( -0.099 2.733 0.309) 2.753 2.391 ( 0.276 -0.976 -2.196) 2.419 2.391 ( 0.276 0.976 -2.196) 2.419 2.436 ( -1.953 -1.256 1.466) 2.746 2.436 ( -1.953 1.256 1.466) 2.746 2.542 ( 2.626 -0.576 0.592) 2.753 2.542 ( 2.626 0.576 0.592) 2.753 2.925 ( -0.423 -0.807 0.429) 1.007 2.925 ( -0.423 0.807 0.429) 1.007 3.058 ( -1.176 -1.935 -0.276) 2.282 3.058 ( -1.176 1.935 -0.276) 2.282 3.333 ( -0.143 -1.716 0.019) 1.722 3.333 ( -0.143 1.716 0.019) 1.722 3.377 ( -1.290 -2.315 -0.237) 2.661 3.377 ( -1.290 2.315 -0.237) 2.661 3.487 ( 0.412 -0.256 -1.759) 1.825 3.487 ( 0.412 0.256 -1.759) 1.825 3.532 ( 0.332 -1.807 -0.338) 1.868 3.532 ( 0.332 1.807 -0.338) 1.868 3.584 ( 0.979 -0.722 2.078) 2.408 3.584 ( 0.979 0.722 2.078) 2.408 3.727 ( 1.004 -3.391 -0.281) 3.547 3.727 ( 1.004 3.391 -0.281) 3.547 4.204 ( -0.004 -0.586 0.415) 0.718 4.204 ( -0.004 0.586 0.415) 0.718 4.314 ( -1.266 -4.967 -0.302) 5.134 4.314 ( -1.266 4.967 -0.302) 5.134 7.547 ( 0.127 -0.516 0.264) 0.594 7.547 ( 0.127 0.516 0.264) 0.594 7.570 ( 0.123 -0.344 -0.097) 0.378 7.570 ( 0.123 0.344 -0.097) 0.378 7.817 ( 0.279 -0.114 0.035) 0.303 7.817 ( 0.279 0.114 0.035) 0.303 7.850 ( -0.188 -0.227 -0.094) 0.309 7.850 ( -0.188 0.227 -0.094) 0.309 12.927 ( -0.080 -0.604 -0.043) 0.611 12.927 ( -0.080 0.604 -0.043) 0.611 12.935 ( 0.009 -0.404 0.093) 0.414 12.935 ( 0.009 0.404 0.093) 0.414 13.980 ( 0.206 -0.119 -0.007) 0.239 13.980 ( 0.206 0.119 -0.007) 0.239 13.993 ( 0.131 -0.074 0.007) 0.151 13.993 ( 0.131 0.074 0.007) 0.151 23.528 ( -1.812 -2.119 -0.389) 2.816 23.528 ( -1.812 2.119 -0.389) 2.816 23.663 ( -1.867 -1.052 0.374) 2.176 23.663 ( -1.867 1.052 0.374) 2.176 23.872 ( -1.031 -3.063 0.492) 3.270 23.872 ( -1.031 3.063 0.492) 3.270 24.013 ( 4.449 -0.428 -0.548) 4.503 24.013 ( 4.449 0.428 -0.548) 4.503 ======================= Grid point 24 (15/55) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 1.198 -3.293 0.152) 3.507 0.826 ( 1.198 3.293 0.152) 3.507 0.891 ( -0.834 -1.415 -0.169) 1.652 0.891 ( -0.834 1.415 -0.169) 1.652 0.968 ( 2.580 -3.595 -0.012) 4.425 0.968 ( 2.580 3.595 -0.012) 4.425 1.082 ( -1.587 -1.460 -0.986) 2.371 1.082 ( -1.587 1.460 -0.986) 2.371 1.172 ( -1.336 -1.672 0.409) 2.179 1.172 ( -1.336 1.672 0.409) 2.179 1.231 ( -1.795 -0.509 0.305) 1.891 1.231 ( -1.795 0.509 0.305) 1.891 1.345 ( 0.071 -1.287 0.519) 1.389 1.345 ( 0.071 1.287 0.519) 1.389 1.388 ( 2.280 -2.461 -1.837) 3.824 1.388 ( 2.280 2.461 -1.837) 3.824 1.413 ( -0.055 -2.127 -0.158) 2.134 1.413 ( -0.055 2.127 -0.158) 2.134 1.460 ( -1.663 -2.253 1.171) 3.035 1.460 ( -1.663 2.253 1.171) 3.035 1.551 ( 1.491 -2.843 0.949) 3.348 1.551 ( 1.491 2.843 0.949) 3.348 1.619 ( -2.503 -1.464 -0.995) 3.066 1.619 ( -2.503 1.464 -0.995) 3.066 1.717 ( 1.290 -2.774 0.676) 3.133 1.717 ( 1.290 2.774 0.676) 3.133 1.820 ( -0.329 -2.014 -0.694) 2.155 1.820 ( -0.329 2.014 -0.694) 2.155 1.953 ( 1.042 -2.182 1.075) 2.646 1.953 ( 1.042 2.182 1.075) 2.646 2.002 ( -0.258 -2.056 -0.434) 2.117 2.002 ( -0.258 2.056 -0.434) 2.117 2.194 ( 0.338 -1.265 0.166) 1.320 2.194 ( 0.338 1.265 0.166) 1.320 2.374 ( -0.735 -4.891 -1.644) 5.212 2.374 ( -0.735 4.891 -1.644) 5.212 2.421 ( -0.236 -3.925 0.774) 4.007 2.421 ( -0.236 3.925 0.774) 4.007 2.583 ( 1.104 -0.992 0.618) 1.607 2.583 ( 1.104 0.992 0.618) 1.607 2.917 ( -0.403 -1.287 0.065) 1.350 2.917 ( -0.403 1.287 0.065) 1.350 3.040 ( -0.454 -1.014 -0.056) 1.113 3.040 ( -0.454 1.014 -0.056) 1.113 3.308 ( -1.239 -2.866 -0.357) 3.143 3.308 ( -1.239 2.866 -0.357) 3.143 3.387 ( 1.187 -2.427 0.566) 2.760 3.387 ( 1.187 2.427 0.566) 2.760 3.475 ( -0.814 -1.224 -1.224) 1.912 3.475 ( -0.814 1.224 -1.224) 1.912 3.537 ( 0.302 -1.084 -0.023) 1.125 3.537 ( 0.302 1.084 -0.023) 1.125 3.604 ( 0.278 -1.836 0.985) 2.102 3.604 ( 0.278 1.836 0.985) 2.102 3.748 ( 0.890 -3.672 -0.235) 3.785 3.748 ( 0.890 3.672 -0.235) 3.785 4.205 ( -0.003 -0.756 0.216) 0.787 4.205 ( -0.003 0.756 0.216) 0.787 4.291 ( -0.731 -1.982 -0.155) 2.118 4.291 ( -0.731 1.982 -0.155) 2.118 7.550 ( 0.063 -0.254 0.167) 0.310 7.550 ( 0.063 0.254 0.167) 0.310 7.572 ( 0.087 -0.777 -0.071) 0.785 7.572 ( 0.087 0.777 -0.071) 0.785 7.822 ( 0.195 -0.452 0.036) 0.493 7.822 ( 0.195 0.452 0.036) 0.493 7.846 ( -0.149 -0.224 -0.068) 0.277 7.846 ( -0.149 0.224 -0.068) 0.277 12.925 ( -0.039 -0.816 -0.045) 0.819 12.925 ( -0.039 0.816 -0.045) 0.819 12.935 ( -0.007 -0.144 0.074) 0.162 12.935 ( -0.007 0.144 0.074) 0.162 13.983 ( 0.126 -0.046 -0.006) 0.134 13.983 ( 0.126 0.046 -0.006) 0.134 13.995 ( 0.079 -0.101 0.006) 0.129 13.995 ( 0.079 0.101 0.006) 0.129 23.498 ( -0.894 -2.134 -0.074) 2.315 23.498 ( -0.894 2.134 -0.074) 2.315 23.627 ( -1.302 -1.185 -0.069) 1.762 23.627 ( -1.302 1.185 -0.069) 1.762 23.872 ( 0.254 -3.715 0.386) 3.744 23.872 ( 0.254 3.715 0.386) 3.744 24.074 ( 1.780 -0.374 -0.285) 1.841 24.074 ( 1.780 0.374 -0.285) 1.841 ======================= Grid point 45 (16/55) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 5.697 0.000 14.137) 15.242 0.275 ( 9.153 0.000 14.020) 16.743 0.562 ( -0.623 0.000 27.410) 27.417 0.686 ( -3.405 0.000 -5.808) 6.732 0.777 ( -4.107 0.000 -11.035) 11.775 0.954 ( -1.280 0.000 0.306) 1.316 1.007 ( 4.735 0.000 -2.433) 5.323 1.056 ( -0.364 0.000 0.825) 0.902 1.109 ( 2.423 0.000 -0.863) 2.572 1.118 ( 1.984 0.000 -0.845) 2.157 1.131 ( -0.780 0.000 5.557) 5.612 1.149 ( 0.647 0.000 0.404) 0.763 1.164 ( -2.902 0.000 0.227) 2.911 1.189 ( -0.952 0.000 1.070) 1.433 1.209 ( -0.513 0.000 0.688) 0.858 1.269 ( -5.122 0.000 -0.201) 5.125 1.303 ( 0.688 0.000 -3.082) 3.158 1.315 ( -1.702 0.000 2.718) 3.207 1.339 ( -3.782 0.000 -5.910) 7.017 1.445 ( -0.421 0.000 5.427) 5.443 1.461 ( 1.793 0.000 -5.043) 5.352 1.564 ( 1.521 0.000 3.507) 3.823 1.565 ( 0.401 0.000 3.486) 3.509 1.615 ( 1.259 0.000 1.084) 1.661 1.666 ( 1.053 0.000 -2.201) 2.440 1.680 ( -0.615 0.000 -0.685) 0.920 1.732 ( 2.826 0.000 1.437) 3.171 1.757 ( -0.999 0.000 2.201) 2.417 1.797 ( -1.280 0.000 1.503) 1.974 1.846 ( 0.382 0.000 -1.204) 1.263 1.876 ( -0.513 0.000 -1.756) 1.830 1.933 ( -0.819 0.000 0.176) 0.838 1.974 ( 0.181 0.000 -9.307) 9.309 2.073 ( 1.882 0.000 -2.935) 3.487 2.214 ( -3.096 0.000 0.040) 3.096 2.224 ( 4.959 0.000 0.652) 5.001 2.464 ( 0.968 0.000 2.357) 2.548 2.509 ( -16.995 0.000 2.057) 17.119 2.566 ( -3.700 0.000 -1.631) 4.043 2.573 ( 3.495 0.000 -0.947) 3.621 2.807 ( -0.932 0.000 0.220) 0.957 2.824 ( 0.392 0.000 -0.443) 0.592 2.852 ( 0.907 0.000 0.312) 0.959 2.893 ( -1.623 0.000 -1.330) 2.098 3.386 ( -0.285 0.000 0.337) 0.442 3.408 ( -0.066 0.000 1.180) 1.181 3.413 ( -0.457 0.000 -0.574) 0.734 3.462 ( 1.721 0.000 -1.248) 2.126 3.495 ( 1.594 0.000 0.573) 1.694 3.538 ( 1.005 0.000 -2.420) 2.621 3.643 ( -0.937 0.000 1.295) 1.599 3.678 ( 1.576 0.000 0.713) 1.730 3.743 ( 0.965 0.000 -2.612) 2.785 3.745 ( 4.070 0.000 -2.650) 4.857 3.921 ( -5.434 0.000 4.052) 6.778 3.983 ( 6.565 0.000 -0.164) 6.567 4.193 ( -0.295 0.000 0.164) 0.337 4.199 ( 0.874 0.000 -0.716) 1.130 4.312 ( -3.218 0.000 5.748) 6.587 4.527 ( 9.825 0.000 -3.662) 10.486 7.540 ( 0.002 0.000 -0.203) 0.203 7.547 ( 0.061 0.000 -0.321) 0.327 7.552 ( -0.690 0.000 0.525) 0.867 7.565 ( 0.412 0.000 0.143) 0.437 7.783 ( 0.145 0.000 0.663) 0.679 7.799 ( 0.353 0.000 -0.182) 0.398 7.800 ( 0.435 0.000 -0.327) 0.544 7.806 ( -0.425 0.000 -0.237) 0.487 12.911 ( 0.242 0.000 -0.127) 0.273 12.927 ( -0.053 0.000 -0.121) 0.132 12.929 ( 0.130 0.000 -0.118) 0.175 12.935 ( -0.366 0.000 0.313) 0.481 13.978 ( 0.006 0.000 0.353) 0.353 13.984 ( -0.126 0.000 0.282) 0.309 13.995 ( -0.039 0.000 -0.336) 0.338 13.998 ( 0.155 0.000 -0.265) 0.307 23.382 ( -2.151 0.000 2.074) 2.988 23.434 ( 1.405 0.000 0.100) 1.409 23.641 ( -2.144 0.000 1.326) 2.521 23.709 ( 17.530 0.000 -1.758) 17.618 24.037 ( -0.337 0.000 0.512) 0.613 24.103 ( -3.584 0.000 -2.445) 4.339 24.201 ( -28.672 0.000 1.532) 28.713 24.259 ( 5.134 0.000 -1.116) 5.253 ======================= Grid point 46 (17/55) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.693 0.000 13.012) 13.030 0.479 ( 4.270 0.000 8.437) 9.456 0.535 ( -2.958 0.000 -7.271) 7.849 0.660 ( -1.412 0.000 -10.161) 10.258 0.800 ( 9.671 0.000 19.284) 21.573 0.912 ( -2.651 0.000 -1.392) 2.994 0.989 ( -5.825 0.000 -1.691) 6.066 1.018 ( -3.001 0.000 -3.374) 4.516 1.052 ( -7.037 0.000 4.639) 8.429 1.114 ( -2.085 0.000 -0.918) 2.278 1.123 ( -0.028 0.000 1.710) 1.710 1.145 ( 1.166 0.000 1.669) 2.036 1.171 ( 2.661 0.000 -1.070) 2.868 1.182 ( -0.318 0.000 -2.054) 2.079 1.196 ( 0.513 0.000 0.776) 0.930 1.298 ( 5.844 0.000 1.824) 6.122 1.327 ( 1.604 0.000 -0.228) 1.620 1.338 ( 2.907 0.000 -1.994) 3.525 1.363 ( 4.549 0.000 2.630) 5.255 1.456 ( -0.414 0.000 4.531) 4.550 1.469 ( 1.361 0.000 -5.249) 5.422 1.578 ( -0.183 0.000 3.362) 3.367 1.581 ( -0.920 0.000 2.006) 2.207 1.607 ( -1.990 0.000 0.451) 2.040 1.655 ( -1.668 0.000 -0.741) 1.825 1.670 ( 0.461 0.000 -1.867) 1.923 1.723 ( -3.214 0.000 -0.643) 3.278 1.760 ( -2.310 0.000 1.049) 2.537 1.793 ( -0.870 0.000 0.070) 0.873 1.810 ( -2.376 0.000 -1.689) 2.915 1.838 ( 1.648 0.000 0.886) 1.871 1.933 ( -1.372 0.000 -6.118) 6.270 1.934 ( -0.321 0.000 1.463) 1.498 2.083 ( -8.556 0.000 -1.010) 8.615 2.099 ( 2.706 0.000 -5.639) 6.255 2.298 ( 1.656 0.000 -0.705) 1.799 2.420 ( 1.058 0.000 1.546) 1.874 2.506 ( -1.180 0.000 -1.701) 2.070 2.515 ( 2.764 0.000 4.191) 5.021 2.627 ( 1.745 0.000 0.459) 1.805 2.804 ( 0.055 0.000 -0.010) 0.056 2.831 ( 0.385 0.000 0.205) 0.437 2.883 ( -0.286 0.000 -0.092) 0.300 2.918 ( 4.825 0.000 0.722) 4.879 3.376 ( -2.867 0.000 -1.164) 3.094 3.389 ( 0.941 0.000 -1.044) 1.405 3.422 ( 1.021 0.000 0.920) 1.374 3.460 ( -0.051 0.000 -1.348) 1.349 3.518 ( 0.335 0.000 -0.294) 0.446 3.538 ( 0.143 0.000 -1.130) 1.139 3.642 ( -2.252 0.000 0.934) 2.438 3.645 ( -3.098 0.000 1.711) 3.539 3.773 ( 0.573 0.000 -3.030) 3.084 3.816 ( 6.899 0.000 -3.554) 7.761 3.839 ( -2.359 0.000 3.933) 4.586 4.068 ( 2.692 0.000 -3.135) 4.132 4.188 ( -0.193 0.000 -0.110) 0.222 4.218 ( 1.337 0.000 -0.740) 1.529 4.268 ( -2.923 0.000 3.143) 4.292 4.486 ( -8.713 0.000 0.658) 8.738 7.543 ( -0.461 0.000 0.468) 0.657 7.546 ( 0.484 0.000 0.076) 0.490 7.563 ( 1.008 0.000 -0.370) 1.074 7.575 ( 0.521 0.000 0.223) 0.567 7.776 ( -0.651 0.000 0.818) 1.045 7.789 ( -0.825 0.000 -0.471) 0.950 7.798 ( -0.138 0.000 -0.271) 0.304 7.811 ( 0.488 0.000 -0.350) 0.601 12.915 ( 0.255 0.000 0.230) 0.343 12.920 ( -0.181 0.000 -0.792) 0.812 12.927 ( -0.546 0.000 0.036) 0.548 12.937 ( 0.332 0.000 0.574) 0.663 13.982 ( 0.169 0.000 0.394) 0.429 13.984 ( -0.017 0.000 0.243) 0.244 13.994 ( 0.102 0.000 -0.328) 0.344 14.001 ( 0.291 0.000 -0.274) 0.400 23.335 ( -2.497 0.000 0.728) 2.601 23.442 ( -0.175 0.000 0.314) 0.360 23.616 ( -0.903 0.000 0.198) 0.924 23.718 ( -14.629 0.000 9.640) 17.520 23.967 ( -4.460 0.000 1.038) 4.580 23.996 ( 11.614 0.000 -12.465) 17.037 24.217 ( 6.270 0.000 1.275) 6.398 24.419 ( 7.433 0.000 2.568) 7.864 ======================= Grid point 47 (18/55) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -1.155 0.000 -4.955) 5.088 0.437 ( 0.200 0.000 1.317) 1.332 0.689 ( 5.472 0.000 -0.224) 5.477 0.707 ( 6.712 0.000 3.980) 7.804 0.826 ( -5.733 0.000 -0.080) 5.734 0.842 ( -10.091 0.000 3.638) 10.727 0.901 ( -0.630 0.000 -0.386) 0.739 0.916 ( -2.545 0.000 1.928) 3.193 1.043 ( 0.511 0.000 1.613) 1.692 1.087 ( -0.195 0.000 -3.066) 3.072 1.122 ( -0.454 0.000 0.872) 0.983 1.149 ( -0.398 0.000 0.511) 0.648 1.195 ( -0.137 0.000 -0.070) 0.153 1.204 ( 2.066 0.000 1.552) 2.584 1.303 ( 6.952 0.000 6.508) 9.523 1.344 ( 0.093 0.000 -1.804) 1.806 1.371 ( 0.717 0.000 1.158) 1.362 1.391 ( 2.040 0.000 0.880) 2.222 1.444 ( 0.593 0.000 5.405) 5.438 1.487 ( -0.121 0.000 -0.901) 0.909 1.487 ( -0.484 0.000 -0.776) 0.915 1.531 ( 2.240 0.000 2.466) 3.331 1.564 ( -1.467 0.000 -0.036) 1.467 1.622 ( 2.570 0.000 1.705) 3.084 1.623 ( -0.491 0.000 -0.995) 1.109 1.647 ( -3.709 0.000 -2.409) 4.423 1.663 ( -1.626 0.000 0.591) 1.730 1.730 ( -0.641 0.000 2.622) 2.699 1.736 ( -1.160 0.000 -1.933) 2.254 1.746 ( -3.194 0.000 -1.594) 3.570 1.848 ( -1.957 0.000 -2.701) 3.335 1.938 ( -0.369 0.000 3.084) 3.106 1.950 ( 3.763 0.000 -1.607) 4.092 1.962 ( -2.635 0.000 0.724) 2.733 2.115 ( 1.749 0.000 -8.020) 8.208 2.280 ( -1.620 0.000 -5.248) 5.493 2.442 ( 0.589 0.000 0.095) 0.596 2.497 ( 0.433 0.000 -1.713) 1.767 2.598 ( 3.693 0.000 5.563) 6.678 2.649 ( 0.508 0.000 1.336) 1.429 2.804 ( 0.083 0.000 0.175) 0.194 2.840 ( 0.197 0.000 0.099) 0.221 2.880 ( -0.167 0.000 1.331) 1.341 2.985 ( 0.894 0.000 0.567) 1.058 3.312 ( -1.987 0.000 -1.860) 2.722 3.393 ( 0.286 0.000 -4.404) 4.413 3.452 ( 1.768 0.000 0.394) 1.811 3.464 ( 0.812 0.000 -0.045) 0.813 3.512 ( -0.664 0.000 -0.480) 0.820 3.534 ( -2.830 0.000 0.123) 2.832 3.561 ( -1.598 0.000 0.687) 1.739 3.597 ( -2.820 0.000 2.108) 3.521 3.811 ( 1.069 0.000 0.973) 1.446 3.844 ( 1.796 0.000 3.080) 3.565 3.939 ( 7.294 0.000 -6.220) 9.586 4.074 ( -0.950 0.000 -3.512) 3.638 4.187 ( 0.252 0.000 0.545) 0.601 4.232 ( -1.718 0.000 0.719) 1.862 4.243 ( 1.618 0.000 -0.209) 1.632 4.315 ( -8.777 0.000 2.521) 9.132 7.538 ( -0.151 0.000 0.542) 0.562 7.552 ( 0.084 0.000 0.127) 0.153 7.572 ( -0.064 0.000 0.208) 0.218 7.582 ( -0.026 0.000 0.007) 0.026 7.774 ( 0.180 0.000 0.625) 0.650 7.777 ( -0.075 0.000 -0.227) 0.239 7.795 ( -0.134 0.000 -0.338) 0.363 7.816 ( 0.203 0.000 -0.605) 0.638 12.915 ( 0.039 0.000 -0.746) 0.747 12.916 ( -0.484 0.000 -0.149) 0.507 12.923 ( 0.301 0.000 0.592) 0.664 12.943 ( 0.026 0.000 0.471) 0.471 13.984 ( -0.070 0.000 0.203) 0.215 13.987 ( 0.093 0.000 0.419) 0.429 13.995 ( 0.138 0.000 -0.289) 0.320 14.005 ( 0.168 0.000 -0.308) 0.351 23.318 ( 0.379 0.000 1.159) 1.220 23.417 ( -2.594 0.000 0.294) 2.610 23.594 ( -3.053 0.000 3.634) 4.746 23.607 ( 0.016 0.000 0.930) 0.930 23.907 ( -2.415 0.000 1.380) 2.782 24.077 ( 3.252 0.000 -8.708) 9.295 24.355 ( 6.848 0.000 2.280) 7.217 24.502 ( 0.218 0.000 1.041) 1.064 ======================= Grid point 48 (19/55) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -0.503 0.000 -1.341) 1.432 0.427 ( -3.138 0.000 -8.759) 9.304 0.643 ( -8.572 0.000 11.917) 14.680 0.662 ( -3.222 0.000 0.593) 3.276 0.810 ( -2.296 0.000 0.987) 2.499 0.874 ( 4.144 0.000 1.241) 4.326 0.875 ( 4.537 0.000 1.748) 4.862 0.946 ( 3.942 0.000 1.875) 4.365 1.036 ( -0.551 0.000 -3.538) 3.581 1.087 ( 1.608 0.000 -2.315) 2.819 1.115 ( -1.063 0.000 1.769) 2.064 1.140 ( -0.810 0.000 0.136) 0.821 1.189 ( -0.465 0.000 1.196) 1.283 1.235 ( -0.322 0.000 1.311) 1.350 1.322 ( -5.211 0.000 -0.704) 5.258 1.356 ( 2.690 0.000 -0.633) 2.763 1.377 ( -0.906 0.000 2.270) 2.444 1.399 ( -0.640 0.000 2.128) 2.222 1.425 ( -2.266 0.000 5.041) 5.527 1.492 ( 2.655 0.000 2.589) 3.708 1.513 ( -1.608 0.000 -1.878) 2.473 1.517 ( -5.333 0.000 1.439) 5.524 1.554 ( 3.123 0.000 1.302) 3.383 1.597 ( -2.681 0.000 0.869) 2.818 1.628 ( -1.221 0.000 -0.330) 1.265 1.636 ( 1.576 0.000 -1.388) 2.100 1.701 ( 3.438 0.000 2.113) 4.035 1.722 ( 1.565 0.000 -0.530) 1.653 1.753 ( 1.659 0.000 -1.799) 2.447 1.781 ( -2.494 0.000 -4.321) 4.989 1.799 ( 3.514 0.000 3.084) 4.676 1.955 ( 2.139 0.000 1.071) 2.392 1.985 ( 0.880 0.000 -0.385) 0.961 1.991 ( 4.658 0.000 4.801) 6.689 2.098 ( 0.900 0.000 -11.671) 11.706 2.214 ( -2.159 0.000 -6.662) 7.003 2.446 ( -0.122 0.000 0.337) 0.359 2.502 ( 0.880 0.000 -1.669) 1.887 2.658 ( -0.381 0.000 1.325) 1.379 2.688 ( 3.075 0.000 2.908) 4.232 2.817 ( 0.722 0.000 1.814) 1.952 2.831 ( -0.804 0.000 -0.342) 0.874 2.907 ( 2.862 0.000 5.333) 6.052 2.955 ( -3.161 0.000 -1.310) 3.422 3.325 ( 3.476 0.000 -0.830) 3.573 3.358 ( -1.488 0.000 -7.656) 7.799 3.461 ( -3.226 0.000 0.361) 3.246 3.470 ( -0.899 0.000 0.357) 0.968 3.491 ( 2.156 0.000 -0.406) 2.193 3.512 ( 1.562 0.000 0.049) 1.563 3.554 ( -2.692 0.000 1.795) 3.236 3.586 ( 2.024 0.000 1.643) 2.608 3.778 ( -3.694 0.000 0.912) 3.805 3.923 ( 2.840 0.000 4.685) 5.478 3.968 ( -6.559 0.000 -4.723) 8.083 4.015 ( 1.788 0.000 -8.105) 8.300 4.206 ( -0.973 0.000 -0.444) 1.069 4.210 ( -0.584 0.000 2.277) 2.350 4.224 ( 0.705 0.000 1.594) 1.743 4.281 ( 1.951 0.000 1.942) 2.753 7.543 ( 0.351 0.000 0.773) 0.849 7.552 ( -0.096 0.000 0.092) 0.133 7.567 ( -0.461 0.000 0.470) 0.658 7.573 ( -0.725 0.000 -0.322) 0.793 7.782 ( 0.437 0.000 0.071) 0.442 7.784 ( 0.434 0.000 0.735) 0.854 7.788 ( -0.440 0.000 -0.706) 0.832 7.815 ( 0.080 0.000 -0.731) 0.735 12.909 ( -0.151 0.000 -0.317) 0.351 12.915 ( 0.246 0.000 -0.426) 0.492 12.932 ( 0.282 0.000 0.838) 0.884 12.942 ( -0.251 0.000 0.090) 0.267 13.982 ( -0.216 0.000 0.215) 0.305 13.988 ( -0.108 0.000 0.395) 0.410 13.996 ( 0.054 0.000 -0.248) 0.254 14.004 ( -0.079 0.000 -0.336) 0.346 23.349 ( 1.578 0.000 2.566) 3.013 23.370 ( -1.522 0.000 -0.901) 1.769 23.579 ( -0.652 0.000 1.923) 2.030 23.637 ( 2.210 0.000 2.696) 3.486 23.883 ( -0.153 0.000 -0.138) 0.206 24.081 ( 1.131 0.000 -6.356) 6.456 24.447 ( -5.223 0.000 -1.993) 5.590 24.488 ( 5.731 0.000 3.851) 6.905 ======================= Grid point 49 (20/55) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( -11.617 0.000 -4.312) 12.392 0.265 ( -8.770 0.000 4.955) 10.072 0.567 ( -7.972 0.000 21.501) 22.931 0.693 ( 3.239 0.000 -1.248) 3.471 0.836 ( 3.505 0.000 -1.497) 3.812 0.923 ( 1.584 0.000 -6.196) 6.395 0.947 ( 2.102 0.000 0.456) 2.151 1.022 ( 3.120 0.000 1.499) 3.461 1.047 ( 3.556 0.000 0.117) 3.558 1.094 ( -0.115 0.000 -1.282) 1.287 1.106 ( -0.410 0.000 2.231) 2.268 1.163 ( 3.195 0.000 0.638) 3.258 1.175 ( -2.003 0.000 1.982) 2.817 1.216 ( -1.785 0.000 0.010) 1.785 1.243 ( -2.951 0.000 -1.613) 3.363 1.332 ( -3.945 0.000 0.359) 3.962 1.334 ( -2.711 0.000 -0.496) 2.756 1.414 ( -6.612 0.000 4.084) 7.772 1.420 ( 2.179 0.000 0.397) 2.215 1.432 ( -0.891 0.000 5.143) 5.219 1.515 ( 0.141 0.000 1.417) 1.424 1.523 ( -5.886 0.000 -5.688) 8.186 1.546 ( 0.362 0.000 2.783) 2.807 1.569 ( 1.137 0.000 2.071) 2.363 1.636 ( 2.743 0.000 -0.646) 2.818 1.665 ( 2.142 0.000 -0.411) 2.181 1.708 ( -0.194 0.000 -2.469) 2.477 1.749 ( 0.822 0.000 3.046) 3.155 1.772 ( 2.449 0.000 0.158) 2.454 1.830 ( 0.781 0.000 0.290) 0.834 1.832 ( 4.464 0.000 -1.644) 4.758 1.962 ( -1.366 0.000 1.205) 1.822 2.008 ( 2.113 0.000 -6.824) 7.143 2.058 ( -0.146 0.000 -5.660) 5.662 2.163 ( 7.268 0.000 3.318) 7.989 2.169 ( 0.648 0.000 -4.033) 4.085 2.447 ( 0.108 0.000 0.898) 0.904 2.520 ( 2.040 0.000 -1.576) 2.578 2.635 ( -2.396 0.000 -0.369) 2.425 2.718 ( -0.096 0.000 -4.195) 4.196 2.823 ( 0.104 0.000 -0.353) 0.368 2.827 ( -0.328 0.000 0.937) 0.993 2.881 ( -3.417 0.000 -0.885) 3.530 3.032 ( 1.184 0.000 -1.201) 1.687 3.285 ( 1.059 0.000 0.332) 1.110 3.392 ( 2.871 0.000 -0.603) 2.934 3.419 ( -1.510 0.000 0.852) 1.734 3.445 ( -1.649 0.000 0.862) 1.860 3.508 ( -2.352 0.000 1.236) 2.657 3.522 ( 1.524 0.000 -1.736) 2.310 3.568 ( 3.964 0.000 2.764) 4.832 3.651 ( 3.525 0.000 1.265) 3.746 3.703 ( -3.152 0.000 -0.194) 3.158 3.812 ( -6.242 0.000 -3.129) 6.982 3.963 ( -0.813 0.000 4.313) 4.389 3.973 ( -2.451 0.000 -6.769) 7.199 4.194 ( -0.041 0.000 -0.738) 0.739 4.197 ( -0.429 0.000 0.671) 0.796 4.314 ( 6.833 0.000 3.482) 7.669 4.321 ( 0.014 0.000 5.261) 5.261 7.548 ( -0.534 0.000 0.023) 0.535 7.552 ( -0.010 0.000 0.185) 0.185 7.561 ( -0.103 0.000 -0.261) 0.281 7.563 ( -0.263 0.000 0.779) 0.822 7.775 ( -0.302 0.000 -0.382) 0.487 7.791 ( 0.511 0.000 -0.088) 0.518 7.794 ( 0.209 0.000 0.567) 0.604 7.813 ( -0.063 0.000 -0.505) 0.509 12.908 ( 0.144 0.000 -0.318) 0.349 12.920 ( 0.337 0.000 0.040) 0.340 12.936 ( -0.324 0.000 -0.329) 0.462 12.938 ( -0.053 0.000 0.668) 0.670 13.979 ( -0.206 0.000 0.275) 0.343 13.986 ( -0.213 0.000 0.343) 0.403 13.995 ( 0.043 0.000 -0.232) 0.236 14.000 ( -0.181 0.000 -0.348) 0.392 23.372 ( 2.552 0.000 -0.693) 2.644 23.384 ( 0.621 0.000 2.864) 2.930 23.574 ( -0.434 0.000 3.135) 3.165 23.672 ( -1.300 0.000 4.247) 4.442 23.935 ( 6.702 0.000 -1.848) 6.952 24.083 ( 1.663 0.000 -4.188) 4.506 24.315 ( -6.463 0.000 -3.185) 7.206 24.568 ( -0.747 0.000 -3.249) 3.333 ======================= Grid point 50 (21/55) ======================= q-point: ( 0.00 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 1.610 9.552 7.137) 12.032 0.495 ( -2.505 10.185 13.175) 16.840 0.655 ( -3.033 -0.671 -5.250) 6.100 0.743 ( 4.368 18.163 14.870) 23.876 0.848 ( -1.769 4.629 -4.491) 6.688 0.940 ( 2.289 -0.023 -2.389) 3.309 0.972 ( -0.651 -2.764 -2.531) 3.804 1.076 ( 1.990 1.131 1.139) 2.557 1.104 ( 0.543 2.096 0.369) 2.197 1.127 ( 0.524 -0.243 -0.289) 0.646 1.132 ( 0.346 1.258 1.414) 1.924 1.178 ( 2.524 1.852 0.971) 3.278 1.225 ( -4.703 2.034 1.608) 5.370 1.231 ( -1.464 5.327 1.243) 5.663 1.278 ( -0.107 3.443 3.105) 4.638 1.310 ( -0.758 1.123 -0.891) 1.621 1.316 ( -2.625 3.560 -3.034) 5.363 1.342 ( -2.331 3.737 1.986) 4.831 1.412 ( -1.125 6.101 -1.685) 6.428 1.478 ( 0.574 1.498 -3.576) 3.920 1.483 ( -1.168 3.703 0.932) 3.994 1.551 ( 1.240 -0.630 3.090) 3.388 1.564 ( 2.151 0.653 4.507) 5.037 1.617 ( 0.680 1.908 1.369) 2.445 1.678 ( 0.114 -0.034 -2.117) 2.120 1.700 ( 0.362 0.972 -0.651) 1.225 1.728 ( 1.671 -0.415 0.790) 1.894 1.747 ( -0.618 0.266 0.192) 0.700 1.800 ( -1.799 0.179 0.349) 1.841 1.876 ( -2.761 2.942 -1.421) 4.278 1.891 ( 1.124 2.138 -0.840) 2.558 1.940 ( -0.800 0.303 -0.378) 0.935 1.997 ( 0.256 2.613 -7.304) 7.761 2.070 ( 2.407 -0.445 -3.023) 3.890 2.227 ( 1.610 1.404 0.761) 2.268 2.241 ( 0.659 2.295 -0.074) 2.388 2.439 ( -3.549 -1.973 4.513) 6.071 2.479 ( -1.306 0.214 3.288) 3.544 2.550 ( -2.370 -1.752 -1.528) 3.320 2.636 ( 1.366 -0.140 -3.493) 3.753 2.799 ( 0.133 0.533 -0.392) 0.675 2.834 ( 0.481 1.024 -0.407) 1.202 2.898 ( 1.432 1.377 -0.664) 2.095 2.925 ( -4.395 4.147 -5.048) 7.873 3.352 ( -1.694 -2.716 2.322) 3.955 3.400 ( 2.542 0.303 0.725) 2.661 3.422 ( 0.613 -0.119 -1.041) 1.213 3.440 ( -1.186 -1.535 -0.870) 2.126 3.508 ( 1.390 0.258 -0.217) 1.431 3.527 ( 0.414 -1.037 -1.637) 1.982 3.629 ( -1.181 -1.417 1.368) 2.297 3.667 ( 0.601 -1.218 0.273) 1.385 3.713 ( 2.959 -2.754 -2.261) 4.632 3.721 ( 1.597 -2.971 -1.855) 3.849 3.848 ( 1.074 -5.518 4.091) 6.952 3.884 ( -1.605 -5.607 3.015) 6.566 4.171 ( -0.081 -0.439 0.709) 0.838 4.194 ( -0.230 0.072 -0.363) 0.435 4.307 ( -1.790 0.369 6.391) 6.647 4.606 ( 4.096 1.068 -9.164) 10.095 7.536 ( -0.154 -0.279 0.056) 0.323 7.544 ( 0.640 -0.083 -0.332) 0.726 7.556 ( -0.407 0.364 0.297) 0.622 7.568 ( 0.664 0.205 0.011) 0.695 7.776 ( 0.215 0.128 -0.043) 0.254 7.783 ( -0.346 -0.264 -0.219) 0.487 7.826 ( 0.038 1.506 0.444) 1.570 7.838 ( -0.282 1.456 0.411) 1.539 12.908 ( 0.332 -0.076 -0.133) 0.365 12.921 ( -0.443 -0.305 -0.421) 0.683 12.936 ( 0.572 0.477 0.500) 0.897 12.945 ( -0.203 0.584 0.164) 0.640 13.978 ( 0.007 -0.023 0.336) 0.337 13.984 ( -0.118 -0.020 0.231) 0.260 13.994 ( -0.052 -0.056 -0.313) 0.322 13.996 ( 0.161 -0.108 -0.235) 0.305 23.448 ( 2.402 2.124 0.041) 3.206 23.453 ( -2.133 3.403 -1.018) 4.143 23.642 ( -2.625 0.705 1.101) 2.932 23.742 ( 13.417 2.080 -3.605) 14.048 24.001 ( -5.113 -3.816 1.411) 6.534 24.046 ( -11.192 -5.087 1.899) 12.440 24.112 ( -2.354 -4.118 2.297) 5.270 24.214 ( 2.389 -4.857 -1.117) 5.527 ======================= Grid point 51 (22/55) ======================= q-point: ( 0.20 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -1.608 1.146 6.572) 6.862 0.543 ( 2.650 5.234 7.658) 9.647 0.598 ( 1.455 6.010 2.480) 6.663 0.794 ( 0.098 9.247 -6.498) 11.303 0.880 ( -3.439 2.795 0.046) 4.432 0.935 ( -0.958 4.487 1.097) 4.717 0.963 ( 3.206 1.829 2.446) 4.428 1.057 ( -7.508 0.830 3.991) 8.543 1.102 ( -0.767 4.353 2.130) 4.907 1.119 ( 0.660 -0.122 0.178) 0.694 1.150 ( 1.891 2.318 1.461) 3.329 1.162 ( -3.465 4.310 -1.083) 5.635 1.186 ( 2.561 2.198 0.329) 3.391 1.239 ( -0.520 5.033 -1.871) 5.395 1.255 ( 1.864 3.643 1.408) 4.327 1.328 ( 2.902 1.143 1.589) 3.501 1.348 ( 2.764 2.125 0.445) 3.515 1.356 ( 1.878 1.851 0.737) 2.738 1.411 ( 0.597 4.532 1.273) 4.745 1.458 ( -0.206 1.042 -1.339) 1.709 1.498 ( 1.163 3.104 0.741) 3.397 1.581 ( 0.484 0.510 2.909) 2.993 1.600 ( -1.177 1.234 2.808) 3.285 1.619 ( 0.085 2.249 -1.051) 2.484 1.668 ( -0.147 0.215 -1.206) 1.234 1.690 ( -1.771 3.177 -1.993) 4.148 1.707 ( -1.594 -1.492 -1.032) 2.415 1.752 ( -2.795 -0.282 1.585) 3.225 1.782 ( 1.869 -1.529 1.416) 2.799 1.809 ( -1.554 0.569 -1.427) 2.185 1.863 ( -3.583 1.790 -1.190) 4.178 1.925 ( -0.021 1.010 -1.271) 1.624 1.979 ( -0.125 3.646 -3.167) 4.831 2.078 ( -3.139 -0.082 -2.469) 3.994 2.134 ( -2.594 3.016 -3.168) 5.085 2.315 ( 2.111 2.051 -0.552) 2.994 2.415 ( 0.239 -0.416 2.535) 2.580 2.492 ( -0.452 -1.248 -1.092) 1.718 2.518 ( 1.560 -0.136 3.378) 3.723 2.684 ( 1.895 2.535 -2.226) 3.869 2.806 ( 0.433 0.916 0.151) 1.024 2.827 ( -0.333 -0.267 -1.019) 1.104 2.881 ( 0.965 0.511 -0.429) 1.174 2.936 ( 1.982 2.025 0.606) 2.898 3.333 ( -0.623 -3.739 0.817) 3.878 3.384 ( -2.923 -0.130 -1.573) 3.322 3.431 ( 0.338 -1.437 -0.694) 1.631 3.438 ( 1.281 0.198 -0.010) 1.296 3.516 ( -0.257 -0.348 -0.544) 0.695 3.528 ( 0.048 -1.281 -0.535) 1.388 3.631 ( -1.652 -0.781 1.300) 2.242 3.638 ( -2.078 -1.059 1.032) 2.550 3.729 ( -0.317 -4.280 -1.987) 4.730 3.781 ( 3.808 -2.971 -0.903) 4.913 3.824 ( 1.964 -2.084 0.930) 3.011 3.969 ( 4.052 -8.030 -0.264) 8.998 4.171 ( -0.185 -0.318 0.966) 1.033 4.199 ( 0.828 -0.426 0.006) 0.932 4.282 ( -2.633 1.273 3.752) 4.757 4.526 ( -7.304 0.834 -4.334) 8.533 7.536 ( 0.150 -0.518 0.012) 0.540 7.549 ( -0.215 0.291 0.212) 0.419 7.561 ( 0.503 -0.136 -0.057) 0.524 7.587 ( 1.029 0.578 -0.248) 1.206 7.777 ( -0.318 -0.161 -0.114) 0.375 7.780 ( 0.201 0.437 0.092) 0.489 7.822 ( -0.225 1.039 0.176) 1.078 7.828 ( -0.738 1.727 0.249) 1.894 12.910 ( -0.215 -0.303 -0.327) 0.495 12.917 ( 0.251 -0.033 0.027) 0.254 12.935 ( -0.493 0.470 -0.164) 0.701 12.949 ( 0.262 0.722 0.429) 0.880 13.981 ( 0.178 -0.022 0.376) 0.417 13.984 ( -0.009 -0.012 0.206) 0.206 13.993 ( 0.108 -0.048 -0.310) 0.331 14.000 ( 0.284 -0.104 -0.249) 0.392 23.391 ( -3.185 4.043 -0.431) 5.165 23.469 ( -0.095 2.957 -0.723) 3.046 23.604 ( -1.819 -0.744 1.654) 2.569 23.711 ( -11.726 -0.866 6.535) 13.452 23.923 ( 1.202 -3.060 -2.685) 4.245 23.999 ( 3.970 -0.657 -5.533) 6.842 24.187 ( 5.803 -2.941 1.230) 6.621 24.351 ( 7.206 -6.611 1.811) 9.945 ======================= Grid point 52 (23/55) ======================= q-point: ( 0.40 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 2.072 3.143 -1.305) 3.984 0.542 ( -4.238 7.041 -1.283) 8.318 0.720 ( 3.831 0.581 7.430) 8.380 0.803 ( -0.730 4.203 1.526) 4.531 0.816 ( 2.184 9.450 0.349) 9.705 0.879 ( -5.242 2.136 1.991) 6.001 0.923 ( -1.345 5.965 0.168) 6.117 1.021 ( -0.402 -1.122 0.905) 1.496 1.094 ( -2.434 4.263 0.997) 5.009 1.128 ( -0.139 0.940 0.526) 1.086 1.136 ( 1.662 6.126 -1.452) 6.512 1.163 ( 0.468 4.613 -1.748) 4.955 1.236 ( 0.279 4.759 -0.009) 4.767 1.253 ( 0.728 2.438 1.224) 2.824 1.311 ( 2.972 0.144 2.297) 3.759 1.350 ( -1.021 -0.349 -1.827) 2.122 1.381 ( 1.091 -1.567 1.815) 2.635 1.389 ( 1.177 3.387 3.829) 5.246 1.462 ( -0.887 1.590 1.651) 2.458 1.479 ( 2.790 0.090 1.659) 3.247 1.518 ( 0.131 2.877 0.182) 2.886 1.542 ( -1.518 1.338 0.254) 2.039 1.588 ( -0.409 1.075 1.356) 1.778 1.630 ( -2.145 3.235 -0.633) 3.933 1.647 ( -0.659 0.204 -0.327) 0.764 1.667 ( 0.621 3.140 -1.291) 3.451 1.681 ( -1.359 1.274 1.111) 2.169 1.728 ( 1.198 0.091 0.831) 1.461 1.758 ( -0.902 2.255 0.134) 2.432 1.774 ( -2.381 1.620 -2.248) 3.653 1.834 ( 0.514 0.485 2.514) 2.611 1.947 ( 1.724 0.892 -5.028) 5.389 1.965 ( -3.706 2.176 1.363) 4.509 1.984 ( 1.377 2.075 0.389) 2.520 2.130 ( 1.304 1.220 -5.269) 5.563 2.303 ( -1.750 2.692 -5.213) 6.122 2.434 ( 0.520 -0.970 0.663) 1.285 2.494 ( 0.973 -0.386 -1.950) 2.213 2.569 ( 1.179 -2.464 5.827) 6.435 2.695 ( 0.907 2.914 -0.800) 3.155 2.806 ( 0.041 1.286 -0.470) 1.370 2.824 ( -0.188 -1.158 -0.130) 1.180 2.909 ( 1.703 0.877 0.131) 1.920 2.969 ( -0.137 -0.067 2.054) 2.059 3.309 ( -1.276 -0.468 -1.744) 2.211 3.341 ( -0.467 -4.196 -2.488) 4.900 3.440 ( 0.731 -1.228 0.031) 1.429 3.461 ( 0.915 -0.164 0.275) 0.970 3.496 ( -1.607 -1.026 -0.144) 1.912 3.527 ( -0.352 -0.865 -0.277) 0.974 3.572 ( -2.658 0.391 0.782) 2.798 3.596 ( -1.935 -0.032 1.136) 2.245 3.772 ( 2.789 -4.184 2.277) 5.520 3.811 ( 0.453 -2.690 1.781) 3.258 3.911 ( 5.000 -3.207 -4.159) 7.252 4.000 ( -0.223 -6.265 -2.904) 6.909 4.182 ( 0.860 -0.201 1.743) 1.954 4.215 ( -0.289 -0.200 1.073) 1.129 4.260 ( 0.811 1.596 -0.067) 1.792 4.363 ( -7.465 2.065 -1.340) 7.860 7.538 ( -0.035 -0.183 0.255) 0.316 7.548 ( 0.161 -0.139 -0.112) 0.240 7.566 ( -0.101 -0.265 0.421) 0.507 7.595 ( -0.092 0.692 -0.284) 0.754 7.772 ( -0.053 0.264 0.461) 0.534 7.789 ( 0.689 0.958 0.064) 1.181 7.811 ( -0.774 0.983 -0.147) 1.259 7.823 ( 0.102 0.970 -0.361) 1.040 12.906 ( 0.024 -0.377 -0.265) 0.461 12.919 ( -0.331 0.106 -0.082) 0.357 12.929 ( 0.223 0.440 0.094) 0.502 12.952 ( -0.134 0.602 0.265) 0.672 13.984 ( -0.062 0.008 0.192) 0.202 13.986 ( 0.103 -0.017 0.391) 0.405 13.994 ( 0.138 -0.037 -0.277) 0.312 14.004 ( 0.160 -0.112 -0.286) 0.347 23.357 ( -0.098 3.577 0.535) 3.618 23.436 ( -2.839 1.957 0.010) 3.448 23.585 ( -1.015 -0.481 2.979) 3.184 23.615 ( -1.356 0.463 1.547) 2.108 23.890 ( -1.977 -1.616 1.235) 2.836 24.050 ( 2.814 -2.611 -7.377) 8.316 24.309 ( 5.714 -4.416 1.843) 7.453 24.434 ( 0.604 -6.631 0.797) 6.706 ======================= Grid point 53 (24/55) ======================= q-point: (-0.40 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -6.220 3.020 -3.567) 7.780 0.488 ( 4.071 5.007 0.027) 6.453 0.701 ( -9.481 5.604 8.706) 14.039 0.792 ( 3.141 6.836 3.401) 8.256 0.877 ( -1.407 3.948 -0.824) 4.272 0.886 ( 3.891 5.450 0.757) 6.739 0.964 ( 3.899 6.847 0.043) 7.880 1.011 ( -1.567 1.756 2.247) 3.254 1.045 ( -1.345 1.970 -1.099) 2.626 1.122 ( -1.255 1.353 0.360) 1.880 1.131 ( -0.855 4.644 -1.202) 4.873 1.160 ( -0.297 3.682 -1.400) 3.951 1.226 ( -0.466 3.466 0.615) 3.551 1.277 ( -0.691 3.989 0.667) 4.103 1.330 ( 2.514 -1.657 1.999) 3.614 1.343 ( -1.674 1.490 1.445) 2.666 1.377 ( -1.409 0.731 -0.586) 1.692 1.405 ( -0.855 -0.531 -0.137) 1.016 1.447 ( 1.899 1.725 3.869) 4.642 1.493 ( -2.660 -0.459 3.460) 4.388 1.507 ( -0.602 0.772 -0.322) 1.031 1.554 ( -3.434 2.757 -0.445) 4.426 1.563 ( -1.442 2.609 1.202) 3.214 1.596 ( 2.181 -0.560 0.304) 2.272 1.649 ( 2.431 -0.111 -0.485) 2.481 1.655 ( -0.288 3.073 -0.442) 3.118 1.698 ( 0.408 -0.151 0.712) 0.835 1.729 ( 0.808 1.243 -1.590) 2.174 1.781 ( 2.419 2.393 -0.418) 3.428 1.794 ( 0.057 1.195 -0.079) 1.199 1.843 ( -0.507 4.302 0.948) 4.434 1.953 ( 0.492 0.984 1.058) 1.527 1.989 ( 4.947 0.376 1.744) 5.259 2.030 ( 4.037 3.600 0.093) 5.409 2.126 ( 1.039 2.690 -6.987) 7.559 2.223 ( -3.169 1.574 -7.697) 8.472 2.438 ( -0.154 -0.976 0.366) 1.054 2.505 ( 0.961 0.095 -1.781) 2.026 2.593 ( -1.365 -4.685 5.453) 7.317 2.725 ( 2.087 1.496 -1.048) 2.773 2.807 ( 0.002 0.061 0.057) 0.083 2.816 ( -0.501 -1.188 -0.372) 1.342 2.935 ( -3.088 -0.590 0.295) 3.158 2.960 ( 3.470 3.102 2.916) 5.492 3.291 ( -1.159 -2.827 -2.582) 4.000 3.344 ( 2.897 -1.119 -2.516) 3.997 3.453 ( -1.378 -0.683 -0.423) 1.595 3.457 ( 0.717 -2.101 0.397) 2.255 3.475 ( -0.926 0.086 0.717) 1.175 3.523 ( 1.532 0.643 -0.828) 1.856 3.556 ( -1.274 -0.318 1.648) 2.107 3.589 ( 1.467 0.121 0.747) 1.651 3.762 ( -3.579 -1.533 1.478) 4.164 3.866 ( 2.382 -5.311 3.993) 7.059 3.914 ( -4.815 -6.585 -2.721) 8.600 3.953 ( -0.921 -2.936 -5.865) 6.623 4.194 ( -1.373 -0.040 0.223) 1.391 4.210 ( 0.216 -0.031 2.880) 2.889 4.267 ( -1.537 1.332 0.060) 2.035 4.332 ( 6.427 3.823 -1.759) 7.682 7.538 ( 0.033 -0.291 0.251) 0.386 7.550 ( -0.091 -0.331 -0.086) 0.354 7.564 ( -0.237 -0.010 0.699) 0.739 7.583 ( -0.797 0.638 -0.468) 1.123 7.780 ( 0.460 0.398 0.773) 0.984 7.794 ( -0.571 0.595 -0.470) 0.949 7.805 ( 0.476 1.308 0.144) 1.400 7.823 ( 0.210 0.818 -0.503) 0.983 12.907 ( 0.014 -0.143 -0.158) 0.214 12.914 ( 0.112 -0.007 -0.349) 0.366 12.937 ( 0.288 0.391 0.627) 0.793 12.947 ( -0.367 0.378 -0.091) 0.535 13.982 ( -0.218 0.011 0.206) 0.300 13.988 ( -0.099 -0.011 0.369) 0.382 13.995 ( 0.046 -0.041 -0.238) 0.246 14.003 ( -0.083 -0.115 -0.317) 0.347 23.374 ( 0.120 1.990 0.937) 2.203 23.402 ( 0.887 3.328 -0.124) 3.446 23.587 ( -0.227 0.815 2.074) 2.240 23.636 ( 2.174 -0.168 2.402) 3.244 23.870 ( -0.238 -1.264 0.072) 1.288 24.055 ( 1.107 -2.627 -5.830) 6.490 24.388 ( -4.599 -5.742 -1.615) 7.532 24.403 ( 2.358 -7.680 3.488) 8.759 ======================= Grid point 54 (25/55) ======================= q-point: (-0.20 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( -0.088 9.899 2.559) 10.225 0.560 ( -8.765 10.894 8.586) 16.408 0.594 ( 4.405 7.466 5.211) 10.114 0.776 ( -6.451 11.670 3.628) 13.819 0.854 ( 2.483 0.853 -0.768) 2.736 0.951 ( 0.980 1.230 -2.368) 2.843 0.963 ( -0.189 3.162 -5.419) 6.277 1.038 ( 2.311 1.656 0.607) 2.908 1.069 ( 1.832 -0.742 2.806) 3.432 1.091 ( 0.936 0.067 1.226) 1.544 1.122 ( -0.505 2.604 -0.128) 2.656 1.162 ( 0.665 2.834 -0.787) 3.016 1.224 ( -0.223 3.246 1.628) 3.638 1.269 ( -0.663 4.648 1.053) 4.812 1.310 ( -0.970 3.644 -0.941) 3.886 1.326 ( -2.792 -0.857 1.897) 3.483 1.364 ( -2.259 0.989 0.759) 2.580 1.409 ( -4.113 1.341 2.644) 5.070 1.437 ( 1.205 3.931 1.328) 4.320 1.474 ( -0.120 3.507 1.537) 3.831 1.514 ( -0.331 -0.247 1.420) 1.479 1.528 ( -0.122 -0.760 1.823) 1.979 1.549 ( -1.269 0.351 -1.705) 2.154 1.596 ( -1.309 4.372 1.107) 4.696 1.662 ( 2.069 1.489 -1.784) 3.111 1.691 ( 1.609 1.830 0.047) 2.438 1.715 ( -0.371 0.543 -2.235) 2.329 1.735 ( 0.865 -0.886 2.000) 2.353 1.785 ( 1.936 1.177 0.051) 2.266 1.836 ( 3.396 2.028 -0.225) 3.962 1.875 ( 2.184 3.519 0.007) 4.142 1.965 ( -0.351 0.982 1.821) 2.099 2.028 ( 2.255 1.222 -3.809) 4.592 2.066 ( -2.834 1.493 -9.610) 10.130 2.156 ( 3.389 0.542 -1.610) 3.791 2.206 ( 4.434 3.241 1.649) 5.734 2.439 ( 0.233 -0.963 0.713) 1.220 2.518 ( 0.706 -0.468 -0.457) 0.962 2.565 ( -3.243 -4.534 3.572) 6.621 2.719 ( -3.278 -3.081 -3.034) 5.427 2.797 ( 0.090 0.392 -0.715) 0.820 2.821 ( 0.744 0.536 0.178) 0.934 2.887 ( -1.049 1.114 -0.268) 1.554 3.032 ( -0.299 -0.500 -2.346) 2.418 3.278 ( 3.082 -0.333 2.326) 3.876 3.395 ( 2.226 -0.285 -1.651) 2.786 3.420 ( -1.931 0.101 -0.429) 1.981 3.459 ( -0.713 -0.536 -0.153) 0.905 3.477 ( 1.538 -1.220 -0.421) 2.008 3.534 ( -0.810 0.212 0.344) 0.905 3.585 ( 4.342 1.007 1.253) 4.630 3.643 ( 3.482 -0.934 0.538) 3.645 3.686 ( -4.135 -1.492 0.686) 4.449 3.780 ( -5.938 -3.929 -2.494) 7.545 3.874 ( -3.761 -4.857 -0.409) 6.157 3.916 ( -0.881 -5.271 1.516) 5.555 4.175 ( -0.651 -0.322 0.187) 0.750 4.204 ( -0.694 0.517 0.303) 0.917 4.289 ( 0.850 -0.348 5.233) 5.313 4.474 ( 9.799 5.626 -5.041) 12.373 7.539 ( -0.152 -0.716 -0.221) 0.764 7.545 ( -0.337 -0.213 0.550) 0.679 7.562 ( -0.171 0.098 0.273) 0.337 7.567 ( -0.583 0.461 -0.271) 0.791 7.779 ( -0.480 0.458 -0.363) 0.756 7.789 ( -0.080 0.132 0.192) 0.246 7.815 ( 0.642 1.297 0.183) 1.459 7.831 ( 0.567 1.462 0.212) 1.582 12.905 ( 0.060 -0.107 -0.366) 0.386 12.921 ( 0.490 -0.044 0.260) 0.557 12.936 ( -0.513 0.195 -0.284) 0.618 12.945 ( 0.038 0.467 0.465) 0.661 13.979 ( -0.215 -0.006 0.262) 0.339 13.986 ( -0.201 -0.014 0.304) 0.365 13.995 ( 0.035 -0.054 -0.218) 0.227 13.999 ( -0.188 -0.110 -0.326) 0.392 23.391 ( 2.533 1.949 -0.150) 3.200 23.449 ( 2.768 4.399 -0.516) 5.223 23.597 ( 1.204 2.415 2.741) 3.847 23.676 ( -0.629 0.258 3.614) 3.678 23.912 ( 5.766 -2.182 -1.664) 6.386 24.058 ( 1.587 -2.551 -3.894) 4.918 24.266 ( -6.477 -4.934 -2.555) 8.533 24.386 ( -7.711 -13.145 2.621) 15.463 ======================= Grid point 55 (26/55) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -0.284 11.460 3.732) 12.056 0.673 ( -4.286 7.556 6.019) 10.569 0.691 ( -0.851 5.655 1.128) 5.829 0.887 ( 0.287 1.315 -0.197) 1.360 0.925 ( -0.752 -1.525 -1.280) 2.128 0.975 ( 1.239 4.084 -5.030) 6.596 1.062 ( 1.436 3.898 0.623) 4.200 1.110 ( 0.847 2.701 -0.678) 2.910 1.130 ( 2.407 3.927 2.870) 5.427 1.166 ( -0.254 2.158 0.729) 2.292 1.188 ( -1.946 3.222 1.663) 4.115 1.207 ( 0.045 4.116 2.058) 4.602 1.260 ( -1.465 2.942 3.034) 4.473 1.295 ( -0.057 0.089 1.864) 1.867 1.315 ( 1.717 2.341 2.201) 3.643 1.350 ( -0.068 0.783 -0.796) 1.119 1.363 ( 0.296 3.490 -0.242) 3.511 1.413 ( -2.135 2.002 2.991) 4.185 1.472 ( -1.850 -0.067 -0.761) 2.001 1.496 ( -1.355 -0.013 0.870) 1.610 1.548 ( 0.864 2.907 0.038) 3.033 1.581 ( 1.445 3.040 1.176) 3.565 1.618 ( 2.076 3.599 0.911) 4.254 1.664 ( -0.175 -0.084 1.411) 1.424 1.686 ( -0.284 3.261 -0.416) 3.300 1.706 ( -2.545 -0.459 0.283) 2.601 1.731 ( 0.779 1.386 -1.549) 2.220 1.776 ( 0.309 1.912 1.524) 2.464 1.811 ( 0.059 1.508 -0.475) 1.583 1.912 ( 0.641 -0.334 -2.072) 2.194 1.961 ( -2.300 2.152 -2.674) 4.132 1.968 ( -2.091 4.718 -1.526) 5.382 2.049 ( 1.582 1.168 -0.415) 2.010 2.094 ( 0.733 6.115 -7.607) 9.787 2.271 ( 0.310 2.052 1.524) 2.575 2.306 ( 1.922 4.391 0.806) 4.860 2.429 ( -1.332 1.416 2.673) 3.305 2.477 ( 0.643 -0.525 1.665) 1.860 2.505 ( -2.428 -2.674 -1.433) 3.886 2.584 ( 2.376 -4.106 -1.917) 5.116 2.837 ( -0.422 3.211 -0.365) 3.259 2.867 ( 0.443 2.317 -0.404) 2.393 2.930 ( 0.439 2.393 0.178) 2.439 2.990 ( -0.889 2.806 -3.290) 4.415 3.325 ( -1.857 -0.053 1.009) 2.114 3.370 ( 0.280 -3.084 -0.499) 3.136 3.405 ( 1.567 -0.173 -0.145) 1.583 3.450 ( -0.937 0.870 -0.225) 1.298 3.475 ( 1.722 -3.019 -0.220) 3.482 3.514 ( -0.924 -0.800 -0.750) 1.434 3.591 ( -1.271 -2.514 1.018) 2.995 3.631 ( 0.039 -2.747 -0.511) 2.795 3.643 ( 1.728 -4.005 -0.341) 4.375 3.660 ( 1.283 -2.227 -1.182) 2.829 3.763 ( -1.448 -4.400 2.648) 5.336 3.800 ( 0.478 -2.625 0.207) 2.676 4.175 ( 0.002 0.693 0.524) 0.869 4.202 ( -0.367 0.684 -0.500) 0.923 4.301 ( -0.579 -1.127 5.050) 5.207 4.556 ( 1.364 -5.271 -6.503) 8.482 7.533 ( -0.388 0.032 0.259) 0.468 7.545 ( 0.848 0.103 -0.316) 0.911 7.563 ( -0.337 0.279 0.102) 0.450 7.571 ( 0.620 0.081 -0.155) 0.644 7.787 ( -0.170 0.856 -0.175) 0.890 7.788 ( -0.094 0.720 -0.171) 0.746 7.847 ( -0.080 0.724 0.788) 1.073 7.857 ( -0.161 0.575 0.594) 0.842 12.910 ( 0.459 0.244 -0.154) 0.542 12.919 ( -0.549 0.065 -0.311) 0.634 12.941 ( 0.529 0.055 0.521) 0.744 12.951 ( -0.234 0.070 0.236) 0.340 13.977 ( 0.002 -0.020 0.281) 0.282 13.983 ( -0.096 -0.079 0.150) 0.195 13.992 ( -0.062 -0.101 -0.245) 0.272 13.994 ( 0.156 -0.128 -0.170) 0.264 23.485 ( 0.066 2.022 0.841) 2.191 23.506 ( 0.792 2.067 -0.434) 2.255 23.662 ( -2.393 0.956 0.591) 2.644 23.755 ( 5.842 -0.962 -3.595) 6.926 23.928 ( -7.628 -2.505 2.403) 8.381 23.970 ( -0.430 -3.183 1.326) 3.475 24.039 ( 2.542 -3.912 -0.005) 4.666 24.098 ( 0.014 -6.548 -0.752) 6.591 ======================= Grid point 56 (27/55) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -3.173 9.038 2.881) 10.003 0.665 ( 0.367 7.422 7.053) 10.245 0.738 ( 3.224 7.834 2.234) 8.761 0.860 ( -2.430 -0.609 -1.082) 2.728 0.911 ( 0.279 2.604 -0.392) 2.648 0.999 ( 2.325 2.898 -3.666) 5.220 1.066 ( -2.835 2.982 0.707) 4.175 1.088 ( -4.570 2.255 1.427) 5.292 1.127 ( 0.722 0.407 0.499) 0.968 1.157 ( -0.690 3.202 0.911) 3.400 1.195 ( 1.710 1.208 -0.965) 2.305 1.232 ( 3.146 3.437 3.086) 5.589 1.293 ( -3.243 5.309 -1.929) 6.513 1.297 ( 0.172 1.856 2.430) 3.062 1.318 ( 0.863 -1.550 1.683) 2.446 1.348 ( 0.194 4.260 -1.374) 4.480 1.388 ( -0.764 2.087 1.011) 2.442 1.408 ( 4.021 3.955 4.567) 7.257 1.465 ( -1.146 0.743 -0.230) 1.385 1.479 ( 0.925 1.020 1.896) 2.343 1.570 ( 0.313 2.141 -0.764) 2.295 1.604 ( -1.786 1.251 1.816) 2.838 1.624 ( 1.273 -0.598 0.074) 1.409 1.658 ( -1.741 1.210 -1.545) 2.623 1.676 ( 0.799 0.890 1.611) 2.007 1.695 ( 0.381 2.939 4.365) 5.276 1.751 ( 0.170 -0.418 0.584) 0.738 1.765 ( -0.454 1.942 -1.235) 2.346 1.804 ( -0.021 6.075 -1.032) 6.162 1.861 ( -2.168 1.937 -3.389) 4.465 1.884 ( -3.427 4.412 -1.261) 5.727 1.966 ( 0.549 2.282 -1.738) 2.920 2.053 ( -0.450 2.980 -1.387) 3.317 2.095 ( 1.169 3.331 -4.089) 5.402 2.207 ( -4.750 3.891 -0.688) 6.178 2.375 ( 2.461 3.256 -0.129) 4.083 2.412 ( -0.945 0.440 2.465) 2.677 2.466 ( 0.423 -1.139 -1.793) 2.166 2.508 ( 0.701 -0.039 1.944) 2.067 2.647 ( 3.682 -5.467 -2.087) 6.914 2.818 ( -1.044 2.526 -0.165) 2.738 2.874 ( 0.303 2.887 -0.264) 2.914 2.926 ( -0.179 3.483 -0.130) 3.490 2.982 ( 0.606 2.670 -1.188) 2.984 3.281 ( -1.978 -1.116 1.373) 2.654 3.355 ( -1.768 -2.115 -1.584) 3.179 3.423 ( -0.809 -0.153 -0.106) 0.831 3.437 ( 1.047 -0.522 0.132) 1.177 3.491 ( 0.380 -2.345 -0.987) 2.572 3.504 ( -0.616 -0.741 0.040) 0.965 3.601 ( 0.201 -2.821 1.580) 3.240 3.613 ( 0.076 -2.064 0.305) 2.088 3.645 ( -2.515 -2.650 -0.971) 3.780 3.715 ( 4.027 -3.817 -0.482) 5.570 3.757 ( 1.658 -4.269 2.134) 5.053 3.852 ( 3.478 -4.336 -1.182) 5.683 4.177 ( -0.097 0.670 0.726) 0.992 4.202 ( 0.682 0.625 -0.105) 0.931 4.292 ( -1.996 -0.409 3.358) 3.928 4.491 ( -4.881 -4.055 -4.963) 8.056 7.529 ( 0.062 -0.059 -0.169) 0.190 7.556 ( -0.197 0.438 0.184) 0.514 7.558 ( 0.265 -0.122 0.002) 0.292 7.590 ( 1.098 -0.227 -0.320) 1.166 7.784 ( 0.022 0.808 -0.114) 0.816 7.794 ( 0.589 0.979 0.084) 1.146 7.838 ( -0.806 0.619 0.360) 1.078 7.855 ( -0.483 0.880 0.552) 1.146 12.908 ( -0.383 0.096 -0.392) 0.556 12.919 ( 0.454 0.228 0.122) 0.522 12.941 ( -0.502 0.126 -0.146) 0.537 12.956 ( 0.292 -0.091 0.495) 0.582 13.981 ( 0.203 -0.031 0.320) 0.380 13.984 ( 0.036 -0.046 0.132) 0.145 13.992 ( 0.113 -0.061 -0.247) 0.279 13.997 ( 0.256 -0.162 -0.191) 0.358 23.452 ( -2.221 2.518 0.695) 3.429 23.530 ( 0.461 2.292 -1.826) 2.966 23.609 ( -3.226 1.560 1.129) 3.757 23.688 ( -7.648 -1.316 2.954) 8.303 23.870 ( 0.251 -2.285 -1.151) 2.570 23.971 ( 1.186 -2.026 -2.970) 3.786 24.117 ( 4.914 -4.012 0.746) 6.387 24.198 ( 6.466 -8.515 1.041) 10.743 ======================= Grid point 57 (28/55) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 2.697 8.643 0.785) 9.088 0.675 ( -3.965 7.587 1.611) 8.711 0.801 ( 3.096 5.070 4.567) 7.493 0.837 ( 0.196 2.306 2.369) 3.312 0.918 ( -0.553 1.036 -0.110) 1.179 0.956 ( -5.565 4.914 5.910) 9.490 1.034 ( 0.208 3.097 -1.422) 3.414 1.042 ( 0.788 2.666 -3.230) 4.262 1.144 ( 0.316 0.542 1.717) 1.828 1.173 ( 0.462 4.178 1.537) 4.475 1.218 ( 1.092 3.698 -2.629) 4.667 1.264 ( 0.004 2.840 0.961) 2.998 1.290 ( 1.581 1.604 0.081) 2.254 1.310 ( 0.342 0.979 2.273) 2.498 1.315 ( -0.154 -0.391 0.067) 0.426 1.347 ( 0.781 3.120 -0.600) 3.271 1.381 ( 0.118 2.271 -0.538) 2.337 1.422 ( -2.415 -0.253 2.261) 3.318 1.483 ( 1.100 -0.061 3.051) 3.244 1.507 ( -1.209 -0.309 -0.258) 1.275 1.535 ( 0.233 2.025 -0.915) 2.234 1.583 ( -1.266 -1.330 1.406) 2.313 1.627 ( -0.931 1.620 -2.960) 3.500 1.651 ( -1.488 1.524 2.322) 3.151 1.691 ( -1.321 3.270 0.163) 3.531 1.709 ( 0.864 1.155 2.490) 2.877 1.736 ( -0.382 3.222 0.973) 3.388 1.756 ( -1.734 2.609 -0.536) 3.179 1.794 ( 0.496 4.142 0.683) 4.227 1.821 ( 0.374 2.857 -2.402) 3.751 1.908 ( 4.656 5.381 0.550) 7.137 1.974 ( 1.392 1.443 -4.335) 4.776 2.027 ( -2.555 4.919 0.821) 5.604 2.075 ( -0.670 7.427 -0.749) 7.494 2.156 ( 0.595 1.806 -1.979) 2.744 2.380 ( -1.095 4.177 -3.810) 5.759 2.409 ( -0.368 -1.358 1.763) 2.256 2.485 ( 1.569 -0.366 -1.793) 2.410 2.520 ( -0.532 -1.385 3.075) 3.414 2.683 ( 1.290 -5.564 -3.216) 6.554 2.809 ( 0.086 2.029 0.724) 2.156 2.867 ( -0.908 3.880 -0.415) 4.006 2.939 ( 1.439 2.754 0.357) 3.128 2.989 ( -0.138 1.248 0.730) 1.452 3.267 ( -0.115 -2.109 0.314) 2.135 3.309 ( -1.374 0.065 -1.920) 2.362 3.418 ( -0.048 -1.516 0.077) 1.519 3.447 ( -0.251 -0.636 0.083) 0.689 3.485 ( -0.115 -0.778 -0.505) 0.934 3.498 ( 0.040 -1.539 0.571) 1.642 3.569 ( -1.848 -0.577 0.401) 1.977 3.594 ( -1.648 -0.268 -0.076) 1.671 3.672 ( 2.830 -5.341 3.550) 7.010 3.756 ( 0.515 -3.064 0.869) 3.226 3.811 ( 1.363 -6.364 -0.294) 6.515 3.898 ( 2.221 -4.537 -3.711) 6.268 4.184 ( 0.522 0.382 1.405) 1.547 4.218 ( -0.251 0.168 0.938) 0.986 4.280 ( 1.556 0.236 -0.464) 1.640 4.368 ( -5.534 -1.386 -2.583) 6.263 7.533 ( 0.390 -0.078 -0.240) 0.465 7.549 ( -0.392 0.063 -0.375) 0.546 7.564 ( 0.042 0.097 0.749) 0.757 7.600 ( 0.086 -0.196 -0.461) 0.508 7.785 ( 0.147 1.036 0.443) 1.136 7.810 ( 0.840 1.072 0.174) 1.373 7.825 ( -0.580 0.608 -0.184) 0.860 7.845 ( -0.583 0.902 0.159) 1.086 12.903 ( 0.033 0.089 -0.138) 0.167 12.923 ( -0.234 0.311 -0.180) 0.429 12.935 ( 0.173 0.110 0.045) 0.210 12.958 ( -0.210 -0.091 0.189) 0.298 13.984 ( -0.034 0.017 0.163) 0.168 13.986 ( 0.133 -0.034 0.325) 0.353 13.994 ( 0.133 -0.051 -0.242) 0.281 14.001 ( 0.137 -0.186 -0.234) 0.328 23.425 ( -0.781 2.984 0.747) 3.173 23.488 ( -2.668 3.087 -1.680) 4.412 23.580 ( -0.470 0.000 2.967) 3.004 23.625 ( -0.984 0.577 1.301) 1.730 23.854 ( -1.179 -1.886 0.903) 2.400 23.988 ( 1.707 -3.583 -5.178) 6.524 24.208 ( 3.711 -5.610 0.933) 6.791 24.280 ( 1.279 -8.568 0.794) 8.699 ======================= Grid point 58 (29/55) ======================= q-point: (-0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -4.359 9.797 0.917) 10.762 0.637 ( 3.370 9.768 0.803) 10.364 0.799 ( -4.470 4.444 6.336) 8.937 0.894 ( 0.992 3.405 0.509) 3.583 0.912 ( -0.950 1.320 -0.020) 1.627 0.942 ( 4.045 1.691 6.287) 7.665 1.034 ( 1.185 2.167 -2.684) 3.648 1.066 ( 1.883 1.565 -0.907) 2.611 1.138 ( -1.867 5.284 0.185) 5.607 1.162 ( -1.940 2.494 1.122) 3.353 1.218 ( -1.347 3.430 -0.521) 3.722 1.258 ( -2.510 3.403 -1.240) 4.407 1.279 ( 2.226 -0.756 2.385) 3.348 1.308 ( -0.909 0.476 -0.072) 1.029 1.324 ( -1.085 4.147 -0.363) 4.302 1.372 ( -2.873 -0.199 1.560) 3.275 1.402 ( 0.581 0.941 -0.242) 1.132 1.420 ( 3.958 3.222 1.383) 5.288 1.475 ( 0.767 -0.049 0.239) 0.805 1.494 ( 0.465 0.009 2.429) 2.473 1.521 ( -5.018 1.713 0.321) 5.312 1.584 ( 0.673 -0.247 0.580) 0.922 1.615 ( 2.571 0.420 1.569) 3.041 1.635 ( -3.249 1.708 -1.115) 3.836 1.642 ( 0.762 3.137 -0.759) 3.316 1.697 ( -1.111 2.720 1.351) 3.234 1.727 ( -0.658 1.710 -0.876) 2.031 1.769 ( 1.402 3.635 -0.383) 3.915 1.815 ( 1.517 2.476 0.188) 2.910 1.846 ( 0.436 2.807 0.061) 2.841 1.939 ( -0.847 4.488 0.746) 4.628 1.983 ( 1.904 1.705 -3.371) 4.231 2.019 ( 1.166 3.045 0.058) 3.261 2.117 ( 4.154 5.247 -0.575) 6.717 2.191 ( 3.523 4.517 1.530) 5.929 2.304 ( -4.079 6.310 -7.668) 10.735 2.407 ( -0.467 -2.112 1.114) 2.433 2.502 ( 0.954 -0.726 -1.288) 1.760 2.518 ( -1.204 -1.611 3.607) 4.130 2.674 ( -0.879 -6.473 -3.157) 7.255 2.824 ( 0.853 2.707 0.786) 2.945 2.850 ( -0.183 3.675 -0.422) 3.703 2.943 ( -1.837 1.299 0.644) 2.340 3.006 ( 2.185 1.545 0.199) 2.683 3.253 ( -0.620 -0.524 -0.045) 0.813 3.324 ( 2.889 -0.739 -1.489) 3.333 3.417 ( -0.141 -2.081 0.299) 2.107 3.435 ( -0.307 -1.390 -0.469) 1.499 3.481 ( -0.898 0.517 0.444) 1.127 3.521 ( 2.567 -0.853 -0.064) 2.706 3.550 ( -0.895 0.006 1.215) 1.509 3.583 ( 0.662 -0.743 -0.182) 1.011 3.718 ( -1.555 -3.680 3.576) 5.362 3.751 ( -0.356 -5.497 1.031) 5.605 3.786 ( -2.805 -6.073 -0.781) 6.735 3.892 ( -1.315 -3.732 -4.094) 5.694 4.197 ( -1.392 0.208 0.146) 1.415 4.207 ( 0.771 -0.245 2.510) 2.637 4.278 ( -2.414 0.003 -0.757) 2.530 4.366 ( 6.910 -0.389 -2.629) 7.404 7.536 ( -0.202 0.025 -0.388) 0.439 7.543 ( 0.041 -0.238 -0.072) 0.252 7.567 ( -0.110 0.216 0.791) 0.827 7.591 ( -0.684 0.070 -0.593) 0.908 7.794 ( 0.331 0.945 0.702) 1.223 7.807 ( -0.693 0.694 -0.239) 1.010 7.829 ( 0.303 1.090 -0.009) 1.132 7.840 ( 0.377 0.750 0.095) 0.845 12.906 ( 0.189 0.115 0.072) 0.232 12.917 ( -0.080 0.274 -0.558) 0.627 12.943 ( 0.308 0.115 0.583) 0.669 12.951 ( -0.431 -0.075 -0.172) 0.470 13.983 ( -0.222 0.033 0.183) 0.289 13.988 ( -0.090 -0.034 0.307) 0.322 13.994 ( 0.022 -0.064 -0.211) 0.221 14.000 ( -0.086 -0.187 -0.267) 0.337 23.417 ( -0.311 2.475 0.774) 2.612 23.474 ( 1.810 3.594 -1.060) 4.161 23.603 ( 1.413 0.468 2.336) 2.770 23.634 ( 1.321 0.222 1.448) 1.973 23.841 ( -0.319 -1.533 0.365) 1.608 23.990 ( 0.877 -3.968 -4.740) 6.244 24.248 ( -0.692 -7.699 2.111) 8.013 24.255 ( -3.690 -7.415 -0.471) 8.296 ======================= Grid point 59 (30/55) ======================= q-point: (-0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 2.201 10.185 2.244) 10.659 0.705 ( -0.346 8.811 7.039) 11.283 0.743 ( -3.601 6.452 3.740) 8.281 0.877 ( -0.053 1.931 -1.342) 2.352 0.927 ( 0.826 -1.543 0.290) 1.774 0.995 ( -0.315 1.659 -3.875) 4.227 1.069 ( 0.738 0.475 0.526) 1.023 1.083 ( -0.421 4.167 -0.873) 4.279 1.099 ( -1.006 8.035 0.096) 8.099 1.129 ( 1.947 4.337 1.117) 4.883 1.193 ( -0.679 6.898 1.973) 7.207 1.233 ( -1.348 3.213 -0.949) 3.611 1.276 ( -0.940 2.494 0.311) 2.684 1.296 ( -0.746 -1.064 2.649) 2.951 1.323 ( -0.832 -1.654 1.826) 2.600 1.339 ( -0.665 1.969 1.631) 2.642 1.379 ( -1.639 1.904 -0.409) 2.546 1.431 ( -2.570 -0.735 2.245) 3.491 1.495 ( 1.072 -0.740 1.581) 2.049 1.504 ( 0.399 1.208 2.114) 2.467 1.543 ( 2.292 2.348 0.669) 3.349 1.564 ( -1.784 2.431 -1.837) 3.531 1.587 ( -0.263 3.641 -0.403) 3.673 1.659 ( 0.475 -1.432 0.406) 1.562 1.674 ( 1.156 3.899 1.980) 4.523 1.717 ( 2.144 2.810 1.065) 3.692 1.727 ( 1.337 0.237 0.594) 1.482 1.771 ( -3.007 3.299 -1.731) 4.788 1.798 ( 1.200 0.563 -0.598) 1.454 1.877 ( 2.956 1.645 -2.145) 4.006 1.961 ( 1.141 3.997 0.009) 4.157 2.006 ( 1.625 0.595 0.903) 1.952 2.026 ( -0.140 1.949 -2.072) 2.849 2.159 ( -2.171 7.120 -8.161) 11.046 2.211 ( 1.914 5.880 -2.448) 6.650 2.280 ( 2.898 3.560 3.330) 5.671 2.409 ( 0.696 -1.718 0.875) 2.049 2.498 ( -2.503 -0.893 3.607) 4.480 2.515 ( 1.052 -0.971 -1.265) 1.910 2.621 ( -3.271 -6.058 -2.458) 7.310 2.835 ( 0.619 2.940 -1.041) 3.179 2.862 ( 0.429 3.080 0.792) 3.209 2.917 ( -0.134 2.303 -0.170) 2.313 3.025 ( -0.528 0.189 -1.798) 1.884 3.281 ( 3.251 0.851 1.736) 3.782 3.363 ( 1.401 -2.565 -1.546) 3.306 3.414 ( -0.592 -0.499 -0.234) 0.809 3.442 ( 1.122 -2.278 0.129) 2.543 3.463 ( -0.564 0.603 -0.732) 1.103 3.535 ( -0.907 0.068 0.295) 0.956 3.582 ( 3.016 -1.265 0.754) 3.356 3.611 ( 2.009 -2.318 -0.289) 3.081 3.659 ( -3.847 -1.494 1.224) 4.304 3.682 ( -4.111 -5.044 -1.269) 6.630 3.782 ( -0.865 -5.517 2.859) 6.274 3.831 ( -2.692 -3.058 -2.303) 4.680 4.178 ( -0.553 0.559 0.074) 0.790 4.213 ( -0.628 0.398 0.319) 0.809 4.276 ( 0.852 -1.055 3.527) 3.779 4.492 ( 7.110 -2.793 -4.959) 9.107 7.531 ( 0.134 -0.059 -0.343) 0.373 7.543 ( -0.193 0.010 0.330) 0.382 7.566 ( -0.175 0.213 0.328) 0.429 7.575 ( -0.656 0.238 -0.449) 0.829 7.791 ( -0.424 0.801 -0.205) 0.929 7.798 ( -0.479 0.715 0.037) 0.861 7.836 ( 0.646 0.859 0.388) 1.143 7.853 ( 0.447 0.714 0.576) 1.020 12.906 ( 0.049 0.213 -0.412) 0.466 12.921 ( 0.396 0.143 0.322) 0.530 12.939 ( -0.425 0.023 -0.351) 0.552 12.951 ( 0.095 0.090 0.557) 0.573 13.979 ( -0.236 0.011 0.225) 0.326 13.986 ( -0.206 -0.063 0.230) 0.315 13.993 ( 0.008 -0.096 -0.179) 0.204 13.996 ( -0.181 -0.150 -0.262) 0.351 23.439 ( 2.279 2.811 0.678) 3.682 23.509 ( 1.216 2.171 -0.988) 2.677 23.650 ( 3.817 2.418 0.511) 4.548 23.675 ( 0.829 -0.471 2.443) 2.623 23.864 ( 3.643 -2.434 -0.965) 4.486 23.993 ( 1.466 -3.935 -3.059) 5.195 24.147 ( -7.543 -6.539 0.035) 9.983 24.186 ( -6.387 -7.803 1.836) 10.249 ======================= Grid point 60 (31/55) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 2.169 9.369 2.065) 9.836 0.772 ( -2.347 5.189 0.373) 5.707 0.826 ( -2.500 4.639 4.927) 7.214 0.909 ( -1.077 0.839 0.190) 1.378 0.931 ( 0.542 1.535 -0.191) 1.639 1.016 ( 1.259 -1.154 -1.801) 2.482 1.090 ( -1.896 2.806 0.358) 3.405 1.111 ( 2.154 -0.070 1.447) 2.596 1.173 ( 0.892 -0.616 0.024) 1.084 1.193 ( -3.050 1.993 -0.944) 3.764 1.241 ( 0.103 2.707 0.167) 2.714 1.277 ( -0.318 2.464 0.248) 2.496 1.289 ( -0.642 -0.267 0.106) 0.704 1.324 ( -0.884 1.577 0.597) 1.904 1.354 ( 2.263 -0.862 0.672) 2.513 1.367 ( 0.853 1.294 1.136) 1.922 1.394 ( -0.128 0.119 1.783) 1.792 1.441 ( 1.016 2.170 3.719) 4.424 1.473 ( -2.068 -0.803 0.031) 2.219 1.485 ( -1.302 -0.926 1.813) 2.417 1.560 ( 0.733 -0.554 0.668) 1.136 1.633 ( 2.451 1.716 1.310) 3.266 1.652 ( 0.738 0.653 -0.194) 1.004 1.666 ( -1.304 -2.406 0.651) 2.813 1.691 ( -1.026 1.717 -0.832) 2.166 1.725 ( -1.107 0.410 0.560) 1.307 1.781 ( -1.050 3.805 0.953) 4.061 1.837 ( -0.319 4.136 -0.394) 4.167 1.862 ( 2.804 2.982 0.962) 4.204 1.908 ( -1.071 0.508 -2.754) 2.998 1.966 ( -0.048 -1.479 -0.546) 1.577 1.979 ( 0.922 -1.375 -3.890) 4.228 2.125 ( 0.601 4.895 0.794) 4.995 2.239 ( -0.919 4.014 -3.662) 5.511 2.284 ( -2.349 2.596 -0.126) 3.504 2.376 ( 1.158 1.273 -0.990) 1.985 2.450 ( -0.609 -0.990 -1.007) 1.538 2.472 ( 4.597 0.087 -0.088) 4.599 2.483 ( -2.396 1.086 1.006) 2.817 2.515 ( 0.711 -1.931 -0.662) 2.162 2.900 ( -0.413 2.870 0.347) 2.920 2.916 ( 0.878 2.343 -0.288) 2.519 2.998 ( -0.443 4.627 0.496) 4.675 3.044 ( 0.193 2.738 -1.338) 3.053 3.327 ( -0.149 -0.821 0.032) 0.835 3.338 ( -0.272 0.532 -0.505) 0.782 3.387 ( -0.880 -1.339 -0.059) 1.603 3.427 ( 2.280 -1.779 -0.045) 2.892 3.461 ( -1.106 0.334 -0.663) 1.332 3.489 ( -1.248 -1.650 -1.202) 2.392 3.540 ( -1.066 -2.276 0.913) 2.674 3.568 ( 0.466 -3.398 -0.413) 3.454 3.589 ( 1.098 -1.222 0.736) 1.800 3.635 ( 0.968 -1.491 -0.709) 1.914 3.698 ( -1.326 -1.464 2.501) 3.187 3.759 ( 0.608 -2.189 -0.934) 2.457 4.193 ( -0.006 1.147 0.505) 1.254 4.225 ( -0.142 1.892 0.232) 1.912 4.269 ( 0.032 -1.781 2.439) 3.021 4.432 ( 0.440 -7.123 -3.929) 8.147 7.537 ( -0.242 0.374 0.207) 0.491 7.547 ( 0.673 0.070 -0.236) 0.716 7.567 ( -0.209 0.116 -0.028) 0.241 7.570 ( 0.233 -0.149 -0.142) 0.311 7.804 ( -0.223 0.855 -0.065) 0.886 7.805 ( 0.111 0.842 -0.056) 0.851 7.855 ( -0.184 0.149 0.555) 0.603 7.860 ( -0.044 -0.140 0.425) 0.450 12.917 ( 0.359 0.437 -0.147) 0.584 12.923 ( -0.485 0.319 -0.281) 0.645 12.939 ( 0.452 -0.245 0.472) 0.698 12.948 ( -0.245 -0.401 0.207) 0.514 13.977 ( -0.010 0.034 0.193) 0.196 13.981 ( -0.062 -0.136 0.079) 0.169 13.991 ( -0.007 -0.055 -0.128) 0.139 13.992 ( 0.077 -0.092 -0.135) 0.181 23.521 ( -0.925 1.740 0.405) 2.012 23.539 ( 1.009 1.314 -0.230) 1.673 23.671 ( -0.819 0.101 0.543) 0.988 23.718 ( 1.314 -2.295 -1.422) 3.003 23.909 ( -2.611 0.107 0.629) 2.688 23.925 ( 1.233 -1.381 0.420) 1.898 23.967 ( 3.599 -3.334 -0.213) 4.911 23.989 ( -3.081 -4.502 -0.079) 5.456 ======================= Grid point 61 (32/55) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -2.796 10.044 0.942) 10.469 0.800 ( -0.270 5.542 3.761) 6.703 0.866 ( 4.075 4.938 2.277) 6.795 0.878 ( -2.093 2.441 0.264) 3.226 0.932 ( -0.468 0.285 0.010) 0.548 1.032 ( 0.691 -4.052 0.258) 4.119 1.057 ( -0.687 2.022 -0.085) 2.137 1.117 ( -3.752 0.686 1.905) 4.263 1.178 ( 0.099 3.839 0.119) 3.842 1.209 ( 2.392 1.946 1.321) 3.355 1.230 ( 1.748 1.883 -2.561) 3.627 1.278 ( -0.813 -0.737 1.122) 1.570 1.291 ( 0.513 0.331 -0.649) 0.891 1.297 ( -0.800 1.274 0.780) 1.695 1.360 ( -0.665 1.254 -1.070) 1.777 1.398 ( -0.474 1.020 1.081) 1.559 1.409 ( 0.424 -0.337 2.319) 2.382 1.440 ( 0.567 -0.485 0.611) 0.964 1.465 ( -1.515 -1.210 0.956) 2.162 1.489 ( 1.384 0.296 2.614) 2.973 1.575 ( -4.560 -0.701 0.342) 4.627 1.601 ( 2.153 1.600 0.840) 2.810 1.642 ( -0.651 -0.792 0.062) 1.027 1.656 ( -3.755 -0.026 -0.587) 3.801 1.714 ( 0.475 0.215 1.537) 1.623 1.726 ( 3.740 0.025 3.019) 4.806 1.761 ( -1.991 2.998 1.553) 3.920 1.828 ( -0.584 2.774 -1.193) 3.075 1.862 ( -0.723 1.536 -3.207) 3.629 1.909 ( 1.278 4.102 -0.795) 4.369 1.968 ( 0.339 0.760 -1.757) 1.944 1.988 ( 1.203 -0.125 -2.582) 2.851 2.136 ( 0.395 5.625 1.078) 5.741 2.203 ( -0.148 6.721 -4.345) 8.004 2.245 ( -2.591 0.319 1.471) 2.997 2.378 ( -0.255 -1.758 -0.719) 1.916 2.443 ( -1.473 0.997 0.725) 1.921 2.462 ( 2.019 0.677 -2.203) 3.064 2.535 ( 1.071 -0.123 0.322) 1.125 2.551 ( 2.979 -1.346 -0.868) 3.383 2.885 ( -1.111 3.666 -0.065) 3.831 2.924 ( 0.027 2.006 0.068) 2.008 2.992 ( -0.140 3.541 0.588) 3.592 3.035 ( -0.660 2.515 -1.262) 2.890 3.291 ( -2.456 1.786 0.180) 3.043 3.333 ( -0.006 0.155 -0.608) 0.628 3.384 ( -0.464 -2.757 0.006) 2.796 3.425 ( -0.327 -2.422 0.597) 2.516 3.457 ( 0.204 -0.423 -2.091) 2.143 3.492 ( 0.565 -0.668 0.336) 0.937 3.541 ( 0.812 -2.303 1.270) 2.752 3.565 ( -0.419 -2.063 0.318) 2.129 3.630 ( 0.528 -1.020 1.272) 1.714 3.661 ( 2.717 -0.716 -1.859) 3.369 3.685 ( -0.225 -2.733 2.742) 3.878 3.778 ( 1.827 -3.749 -1.771) 4.531 4.194 ( -0.190 1.153 0.674) 1.349 4.224 ( 0.013 1.653 0.107) 1.656 4.270 ( -0.829 -1.614 1.734) 2.510 4.392 ( -2.646 -5.780 -3.451) 7.233 7.535 ( 0.050 0.639 -0.112) 0.650 7.557 ( 0.136 -0.093 -0.052) 0.173 7.563 ( -0.053 0.273 0.098) 0.295 7.580 ( 0.705 -0.747 -0.228) 1.052 7.803 ( 0.135 1.036 -0.059) 1.047 7.812 ( 0.586 0.746 0.080) 0.952 7.846 ( -0.676 0.315 0.267) 0.792 7.861 ( -0.296 -0.184 0.478) 0.592 12.913 ( -0.334 0.488 -0.273) 0.651 12.925 ( 0.409 0.243 0.054) 0.479 12.940 ( -0.429 -0.170 -0.158) 0.488 12.948 ( 0.175 -0.551 0.505) 0.768 13.980 ( 0.215 0.002 0.220) 0.308 13.982 ( 0.118 -0.075 0.082) 0.162 13.991 ( 0.119 -0.005 -0.158) 0.198 13.994 ( 0.201 -0.152 -0.136) 0.286 23.493 ( -1.716 1.891 0.909) 2.710 23.545 ( -0.516 -0.407 -0.703) 0.962 23.647 ( -1.908 1.711 -0.221) 2.572 23.671 ( -4.551 -0.297 0.930) 4.654 23.845 ( -1.062 -0.165 -0.215) 1.096 23.926 ( -0.574 -2.840 -2.007) 3.524 24.045 ( 4.286 -3.286 -0.020) 5.401 24.062 ( 5.676 -4.894 1.483) 7.639 ======================= Grid point 62 (33/55) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 2.309 10.169 1.284) 10.506 0.823 ( -0.751 6.810 2.375) 7.251 0.841 ( -0.923 1.917 1.542) 2.628 0.913 ( -1.139 -0.231 0.568) 1.294 0.936 ( 2.416 3.328 1.270) 4.305 1.039 ( -4.149 3.697 3.867) 6.770 1.061 ( -0.069 0.421 1.234) 1.306 1.068 ( 2.279 -1.350 -0.803) 2.768 1.144 ( -0.454 1.802 -1.507) 2.393 1.235 ( -2.608 -1.232 0.210) 2.892 1.244 ( 0.101 0.956 0.357) 1.025 1.267 ( -1.265 -0.803 1.599) 2.191 1.284 ( 0.880 1.267 -0.807) 1.741 1.341 ( 2.102 1.312 -0.116) 2.480 1.360 ( 2.505 1.741 2.142) 3.727 1.388 ( -0.739 -0.093 0.259) 0.789 1.418 ( 0.349 0.715 0.762) 1.102 1.431 ( -1.757 2.144 0.385) 2.798 1.461 ( 0.028 -1.167 1.161) 1.646 1.496 ( -0.106 0.786 -1.250) 1.480 1.539 ( -2.031 -2.879 3.613) 5.047 1.574 ( -0.650 1.682 0.980) 2.052 1.609 ( -1.314 -0.615 -2.377) 2.785 1.662 ( -0.060 -2.669 1.952) 3.307 1.708 ( -1.935 0.698 2.110) 2.947 1.757 ( 1.090 2.961 -0.326) 3.172 1.776 ( -0.832 -1.037 1.111) 1.732 1.805 ( 1.081 2.108 -0.076) 2.371 1.870 ( 1.366 4.224 -2.578) 5.134 1.906 ( 0.027 4.701 -1.514) 4.939 1.975 ( 1.749 1.329 -3.384) 4.034 1.989 ( -0.521 0.159 -2.256) 2.321 2.148 ( -0.150 5.810 0.442) 5.829 2.196 ( -1.564 3.173 0.104) 3.538 2.220 ( 2.383 5.442 0.310) 5.949 2.369 ( -0.261 -1.933 -0.737) 2.085 2.430 ( -0.564 0.861 1.176) 1.563 2.489 ( 1.425 -0.497 -2.013) 2.516 2.543 ( -0.280 2.113 -0.589) 2.212 2.574 ( 0.276 -2.584 -1.774) 3.147 2.872 ( -0.114 3.587 0.638) 3.645 2.921 ( -0.410 1.533 0.173) 1.597 2.998 ( 0.574 2.865 -0.387) 2.947 3.014 ( -0.761 1.619 -0.482) 1.853 3.264 ( -0.581 1.509 0.781) 1.796 3.323 ( -0.301 1.324 -1.371) 1.929 3.374 ( -0.295 -2.567 0.006) 2.584 3.428 ( -0.571 -2.756 -2.332) 3.655 3.460 ( 1.334 0.358 1.825) 2.289 3.496 ( -0.164 0.006 0.906) 0.921 3.550 ( -0.301 -1.233 0.534) 1.377 3.573 ( 0.135 -1.712 1.361) 2.191 3.616 ( -0.732 -0.172 2.023) 2.159 3.697 ( -0.246 -3.924 1.727) 4.295 3.709 ( 1.529 -2.538 -1.071) 3.151 3.807 ( 1.974 -5.039 -3.180) 6.277 4.195 ( 0.050 0.798 0.804) 1.134 4.220 ( -0.912 0.106 0.707) 1.159 4.272 ( 1.599 -0.721 -0.702) 1.890 4.324 ( -2.856 -2.836 -1.960) 4.477 7.538 ( 0.333 0.586 -0.217) 0.708 7.551 ( -0.475 0.177 -0.326) 0.602 7.566 ( 0.094 0.091 0.495) 0.512 7.588 ( 0.232 -0.940 -0.331) 1.023 7.807 ( 0.230 1.079 0.214) 1.124 7.824 ( 0.315 0.327 -0.046) 0.457 7.837 ( -0.095 0.680 0.165) 0.706 7.854 ( -0.528 0.024 0.270) 0.593 12.910 ( 0.020 0.573 -0.072) 0.578 12.930 ( -0.301 0.323 -0.337) 0.555 12.933 ( 0.274 -0.264 0.116) 0.398 12.950 ( -0.197 -0.627 0.265) 0.709 13.985 ( 0.029 0.016 0.135) 0.139 13.985 ( 0.150 -0.024 0.242) 0.286 13.993 ( 0.112 -0.001 -0.191) 0.221 13.997 ( 0.107 -0.188 -0.179) 0.280 23.470 ( -1.077 1.954 1.092) 2.484 23.520 ( -1.090 -0.114 -1.340) 1.731 23.599 ( -1.509 1.985 1.748) 3.045 23.636 ( -0.561 0.395 0.585) 0.902 23.831 ( -0.570 -0.179 0.034) 0.598 23.919 ( 0.597 -3.674 -3.629) 5.199 24.113 ( 2.367 -3.787 0.652) 4.513 24.141 ( 1.784 -5.356 1.150) 5.761 ======================= Grid point 63 (34/55) ======================= q-point: (-0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -3.446 9.604 1.570) 10.324 0.817 ( 2.441 7.879 0.684) 8.277 0.852 ( 0.204 1.355 2.788) 3.107 0.910 ( 0.266 -0.407 0.090) 0.495 0.951 ( -2.789 2.839 2.044) 4.474 1.005 ( -0.208 1.482 2.199) 2.659 1.064 ( -0.493 1.359 1.437) 2.039 1.097 ( 3.345 3.200 -1.033) 4.743 1.170 ( -1.934 -1.595 0.162) 2.512 1.209 ( 2.843 -2.744 0.517) 3.986 1.218 ( -0.972 2.463 0.037) 2.649 1.264 ( 0.418 0.394 1.455) 1.565 1.293 ( -0.079 1.995 0.470) 2.051 1.351 ( -0.977 -0.003 0.049) 0.978 1.368 ( -0.499 2.316 0.305) 2.388 1.393 ( -2.675 2.433 1.484) 3.909 1.413 ( 0.081 -0.423 -2.999) 3.030 1.448 ( 0.212 -1.399 1.458) 2.032 1.470 ( 3.131 0.969 2.432) 4.081 1.494 ( -1.429 -0.028 -1.149) 1.833 1.521 ( -0.120 -1.452 5.422) 5.614 1.572 ( -0.497 -1.657 -0.722) 1.875 1.608 ( 1.746 0.962 0.834) 2.161 1.650 ( -0.882 0.913 0.053) 1.270 1.697 ( 0.161 -0.678 0.414) 0.811 1.720 ( -1.167 1.417 -1.298) 2.249 1.792 ( -1.269 2.781 2.735) 4.101 1.828 ( 1.772 2.059 -1.131) 2.942 1.866 ( -0.765 2.967 -0.978) 3.216 1.916 ( 0.816 4.038 -2.384) 4.759 1.955 ( -0.912 -1.106 -1.948) 2.419 2.001 ( 2.005 0.126 -3.256) 3.826 2.127 ( -1.249 5.752 0.062) 5.887 2.203 ( 1.790 2.679 -0.032) 3.223 2.285 ( 3.059 4.727 2.580) 6.193 2.362 ( 0.180 -0.326 -2.271) 2.301 2.416 ( -1.804 2.669 0.340) 3.240 2.490 ( -0.322 -1.101 -1.340) 1.764 2.535 ( -0.181 1.745 -0.715) 1.894 2.557 ( -0.999 -3.244 -1.685) 3.789 2.882 ( 0.483 2.921 0.931) 3.104 2.913 ( -0.232 1.964 -0.070) 1.979 2.984 ( -0.808 3.081 -0.320) 3.202 3.030 ( 1.525 1.124 -0.652) 2.003 3.272 ( 1.029 2.135 0.941) 2.550 3.325 ( 0.942 0.955 -1.589) 2.080 3.371 ( 0.215 -2.582 0.302) 2.609 3.402 ( -0.775 -1.912 -1.339) 2.460 3.497 ( -0.084 1.073 0.502) 1.187 3.506 ( 2.141 -0.552 1.332) 2.582 3.549 ( -0.269 -0.391 1.163) 1.256 3.568 ( -0.238 -0.726 -0.343) 0.838 3.626 ( -0.382 -4.043 2.967) 5.029 3.670 ( -2.867 -4.107 1.548) 5.242 3.710 ( -0.658 -1.336 -1.212) 1.920 3.810 ( -0.479 -4.689 -3.055) 5.617 4.203 ( -0.679 0.436 0.230) 0.839 4.204 ( 0.317 0.031 1.280) 1.319 4.272 ( -1.483 -0.394 -0.857) 1.757 4.330 ( 4.283 -2.826 -1.790) 5.435 7.540 ( -0.388 0.395 -0.365) 0.663 7.544 ( 0.174 0.293 -0.036) 0.343 7.569 ( -0.040 0.024 0.421) 0.423 7.585 ( -0.358 -0.630 -0.381) 0.818 7.812 ( 0.033 0.825 0.325) 0.888 7.818 ( -0.452 0.460 -0.141) 0.660 7.844 ( 0.005 0.520 0.040) 0.522 7.849 ( 0.436 0.234 0.366) 0.615 12.912 ( 0.164 0.514 0.107) 0.550 12.923 ( -0.064 0.348 -0.568) 0.670 12.941 ( 0.161 -0.346 0.425) 0.571 12.945 ( -0.232 -0.458 0.010) 0.514 13.984 ( -0.211 0.070 0.161) 0.275 13.987 ( -0.111 -0.068 0.228) 0.263 13.993 ( -0.010 -0.021 -0.176) 0.177 13.996 ( -0.069 -0.177 -0.206) 0.280 23.464 ( 0.246 2.362 0.955) 2.559 23.519 ( 1.388 0.663 -1.078) 1.878 23.610 ( 1.528 0.823 1.795) 2.497 23.642 ( 0.938 0.220 0.538) 1.103 23.823 ( -0.168 -0.077 -0.123) 0.222 23.912 ( 0.427 -4.033 -3.548) 5.389 24.128 ( -1.425 -4.449 1.221) 4.828 24.136 ( -2.613 -4.534 0.530) 5.260 ======================= Grid point 64 (35/55) ======================= q-point: (-0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 1.480 9.520 1.294) 9.720 0.838 ( -1.314 3.897 1.902) 4.531 0.856 ( -2.790 4.327 3.630) 6.300 0.916 ( 0.073 0.526 0.437) 0.688 0.920 ( 0.155 2.301 0.728) 2.419 1.005 ( 0.460 -1.174 -1.238) 1.767 1.066 ( 0.519 1.229 1.619) 2.098 1.140 ( -1.261 0.883 0.941) 1.804 1.157 ( -0.122 1.076 -0.927) 1.425 1.199 ( 3.084 3.394 -0.990) 4.692 1.277 ( -1.029 1.978 -1.272) 2.567 1.287 ( -0.681 0.204 0.131) 0.722 1.288 ( 0.541 1.043 1.842) 2.185 1.305 ( -0.514 0.290 2.741) 2.804 1.340 ( -1.580 1.512 -1.575) 2.695 1.368 ( -0.308 0.510 0.284) 0.660 1.396 ( -0.793 0.336 1.894) 2.080 1.433 ( -2.146 1.827 1.622) 3.252 1.471 ( 0.629 0.061 1.421) 1.555 1.529 ( -1.732 -2.238 3.816) 4.751 1.558 ( 1.012 -0.721 -0.693) 1.422 1.563 ( 1.748 -0.497 1.693) 2.483 1.631 ( 1.133 2.027 -0.673) 2.418 1.659 ( 1.778 1.249 -1.178) 2.471 1.713 ( 0.519 -1.744 0.961) 2.058 1.723 ( 0.422 -0.613 0.471) 0.881 1.790 ( 1.021 4.680 3.176) 5.747 1.813 ( -1.566 3.574 -2.106) 4.434 1.860 ( -0.316 3.399 -0.791) 3.504 1.913 ( 0.844 2.493 -2.307) 3.499 1.959 ( 1.260 -2.597 -2.249) 3.659 2.002 ( -0.857 -0.018 -1.964) 2.143 2.114 ( -0.057 4.728 0.196) 4.732 2.243 ( 1.337 -0.051 0.685) 1.504 2.339 ( -0.728 4.747 -1.378) 4.996 2.345 ( 1.193 4.499 -2.899) 5.483 2.394 ( 1.596 0.217 0.659) 1.741 2.481 ( -0.563 -2.662 -0.553) 2.777 2.512 ( -1.566 0.194 -0.428) 1.635 2.532 ( -1.468 -0.778 -0.294) 1.687 2.895 ( 0.778 2.700 0.036) 2.810 2.908 ( -0.250 1.614 -0.051) 1.634 2.989 ( 0.975 4.805 0.397) 4.919 3.045 ( 0.408 1.665 -1.036) 2.003 3.311 ( 2.402 1.999 0.503) 3.165 3.328 ( 0.025 -0.623 -0.789) 1.006 3.386 ( 1.025 -2.656 0.002) 2.847 3.400 ( 0.736 -1.140 -0.521) 1.453 3.487 ( -1.001 1.359 -0.835) 1.883 3.525 ( -0.746 -1.734 -0.694) 2.012 3.555 ( -0.264 -1.608 2.321) 2.836 3.566 ( -0.268 -1.103 0.002) 1.135 3.591 ( -2.060 -3.571 -0.177) 4.127 3.638 ( -1.388 -1.925 1.302) 2.707 3.701 ( -0.080 -1.967 1.413) 2.423 3.774 ( -1.479 -3.101 -2.217) 4.089 4.194 ( -0.205 0.929 0.002) 0.952 4.220 ( 0.336 0.213 1.726) 1.771 4.258 ( 0.086 -0.150 0.368) 0.407 4.403 ( 3.867 -5.702 -3.006) 7.517 7.535 ( 0.125 0.414 -0.161) 0.462 7.545 ( -0.093 0.116 0.057) 0.160 7.568 ( -0.099 0.053 0.135) 0.176 7.575 ( -0.470 -0.189 -0.285) 0.582 7.807 ( -0.287 0.748 -0.166) 0.819 7.812 ( -0.438 0.601 0.141) 0.757 7.848 ( 0.403 0.465 0.277) 0.675 7.859 ( 0.185 -0.032 0.489) 0.524 12.913 ( 0.088 0.504 -0.307) 0.597 12.926 ( 0.370 0.379 0.255) 0.588 12.935 ( -0.361 -0.342 -0.264) 0.563 12.948 ( 0.073 -0.408 0.450) 0.612 13.979 ( -0.253 0.066 0.169) 0.311 13.984 ( -0.229 -0.129 0.145) 0.300 13.992 ( -0.049 -0.049 -0.131) 0.149 13.993 ( -0.126 -0.115 -0.174) 0.244 23.492 ( 2.061 2.684 0.933) 3.511 23.540 ( 0.562 0.948 -0.760) 1.339 23.659 ( 2.196 -0.809 1.213) 2.636 23.672 ( 2.343 -0.225 -0.478) 2.402 23.836 ( 2.248 -0.157 -0.302) 2.274 23.918 ( 1.720 -3.778 -1.815) 4.531 24.052 ( -6.383 -3.210 0.514) 7.163 24.072 ( -4.571 -4.212 0.844) 6.272 ======================= Grid point 65 (36/55) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.343 -1.850 0.995) 2.128 0.838 ( 0.343 1.850 0.995) 2.128 0.908 ( -0.599 -3.909 1.866) 4.373 0.908 ( -0.599 3.909 1.866) 4.373 0.948 ( -0.608 -2.549 0.898) 2.770 0.948 ( -0.608 2.549 0.898) 2.770 1.123 ( 0.045 -1.105 1.118) 1.572 1.123 ( 0.045 1.105 1.118) 1.572 1.201 ( -0.047 -2.887 -0.946) 3.039 1.201 ( -0.047 2.887 -0.946) 3.039 1.270 ( -1.324 -0.518 -0.471) 1.498 1.270 ( -1.324 0.518 -0.471) 1.498 1.315 ( 0.286 -1.978 0.643) 2.100 1.315 ( 0.286 1.978 0.643) 2.100 1.361 ( 1.233 -1.126 0.859) 1.878 1.361 ( 1.233 1.126 0.859) 1.878 1.423 ( -0.639 -2.767 0.371) 2.864 1.423 ( -0.639 2.767 0.371) 2.864 1.467 ( -1.220 -0.389 1.123) 1.703 1.467 ( -1.220 0.389 1.123) 1.703 1.595 ( 1.199 -3.712 2.767) 4.782 1.595 ( 1.199 3.712 2.767) 4.782 1.652 ( 0.188 -0.451 -0.543) 0.730 1.652 ( 0.188 0.451 -0.543) 0.730 1.719 ( -0.647 -0.859 0.562) 1.213 1.719 ( -0.647 0.859 0.562) 1.213 1.855 ( -1.182 -2.556 -0.614) 2.882 1.855 ( -1.182 2.556 -0.614) 2.882 1.916 ( 1.832 -2.735 0.556) 3.338 1.916 ( 1.832 2.735 0.556) 3.338 1.947 ( -0.444 -2.080 -3.551) 4.139 1.947 ( -0.444 2.080 -3.551) 4.139 2.208 ( 0.063 -3.645 1.541) 3.958 2.208 ( 0.063 3.645 1.541) 3.958 2.362 ( -0.939 -2.254 -2.928) 3.812 2.362 ( -0.939 2.254 -2.928) 3.812 2.451 ( 2.075 -0.971 -0.587) 2.365 2.451 ( 2.075 0.971 -0.587) 2.365 2.504 ( -0.543 -0.467 0.048) 0.718 2.504 ( -0.543 0.467 0.048) 0.718 2.935 ( 0.415 -0.515 0.626) 0.911 2.935 ( 0.415 0.515 0.626) 0.911 3.066 ( -0.238 -1.328 -0.614) 1.482 3.066 ( -0.238 1.328 -0.614) 1.482 3.332 ( 0.191 -1.045 0.380) 1.128 3.332 ( 0.191 1.045 0.380) 1.128 3.389 ( -0.313 -1.794 -1.253) 2.211 3.389 ( -0.313 1.794 -1.253) 2.211 3.468 ( -0.892 -0.495 -0.818) 1.308 3.468 ( -0.892 0.495 -0.818) 1.308 3.525 ( -0.036 -0.827 0.481) 0.957 3.525 ( -0.036 0.827 0.481) 0.957 3.595 ( 0.681 -1.724 1.123) 2.167 3.595 ( 0.681 1.724 1.123) 2.167 3.714 ( -0.009 -2.220 -0.132) 2.224 3.714 ( -0.009 2.220 -0.132) 2.224 4.220 ( 0.095 -1.700 1.712) 2.414 4.220 ( 0.095 1.700 1.712) 2.414 4.308 ( 0.063 -5.359 -2.008) 5.723 4.308 ( 0.063 5.359 -2.008) 5.723 7.545 ( 0.222 -0.318 -0.022) 0.389 7.545 ( 0.222 0.318 -0.022) 0.389 7.568 ( -0.052 -0.063 -0.092) 0.123 7.568 ( -0.052 0.063 -0.092) 0.123 7.814 ( 0.016 -0.047 0.011) 0.051 7.814 ( 0.016 0.047 0.011) 0.051 7.857 ( -0.149 -0.140 0.356) 0.410 7.857 ( -0.149 0.140 0.356) 0.410 12.925 ( 0.041 -0.312 -0.180) 0.363 12.925 ( 0.041 0.312 -0.180) 0.363 12.939 ( -0.021 -0.381 0.288) 0.478 12.939 ( -0.021 0.381 0.288) 0.478 13.979 ( -0.029 -0.115 0.105) 0.158 13.979 ( -0.029 0.115 0.105) 0.158 13.991 ( 0.029 -0.040 -0.102) 0.113 13.991 ( 0.029 0.040 -0.102) 0.113 23.546 ( -0.444 -0.681 -0.361) 0.889 23.546 ( -0.444 0.681 -0.361) 0.889 23.681 ( 0.684 -1.331 0.242) 1.516 23.681 ( 0.684 1.331 0.242) 1.516 23.920 ( 2.719 -0.597 0.240) 2.794 23.920 ( 2.719 0.597 0.240) 2.794 23.931 ( -3.018 -1.280 -0.131) 3.281 23.931 ( -3.018 1.280 -0.131) 3.281 ======================= Grid point 67 (37/55) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -0.657 -3.556 0.653) 3.675 0.830 ( -0.657 3.556 0.653) 3.675 0.920 ( -0.714 -1.496 1.257) 2.081 0.920 ( -0.714 1.496 1.257) 2.081 0.941 ( 0.915 -2.889 1.813) 3.531 0.941 ( 0.915 2.889 1.813) 3.531 1.105 ( -1.498 -1.966 0.088) 2.473 1.105 ( -1.498 1.966 0.088) 2.473 1.221 ( 0.002 -1.828 1.675) 2.480 1.221 ( 0.002 1.828 1.675) 2.480 1.258 ( 0.817 -1.850 -0.432) 2.068 1.258 ( 0.817 1.850 -0.432) 2.068 1.313 ( -0.728 -2.124 -1.702) 2.818 1.313 ( -0.728 2.124 -1.702) 2.818 1.374 ( -0.184 -1.178 1.066) 1.599 1.374 ( -0.184 1.178 1.066) 1.599 1.417 ( 0.139 -1.547 1.348) 2.056 1.417 ( 0.139 1.547 1.348) 2.056 1.474 ( 1.372 -1.496 1.070) 2.294 1.474 ( 1.372 1.496 1.070) 2.294 1.591 ( -2.695 -2.027 2.130) 3.989 1.591 ( -2.695 2.027 2.130) 3.989 1.652 ( -1.473 -1.782 -1.818) 2.941 1.652 ( -1.473 1.782 -1.818) 2.941 1.706 ( 0.977 -0.992 2.745) 3.078 1.706 ( 0.977 0.992 2.745) 3.078 1.822 ( -1.767 -2.029 -0.883) 2.831 1.822 ( -1.767 2.029 -0.883) 2.831 1.935 ( 1.343 -3.614 -1.878) 4.288 1.935 ( 1.343 3.614 -1.878) 4.288 1.965 ( 1.818 -2.181 -1.311) 3.127 1.965 ( 1.818 2.181 -1.311) 3.127 2.212 ( -0.351 -2.552 2.049) 3.291 2.212 ( -0.351 2.552 2.049) 3.291 2.328 ( -0.776 -4.284 -4.100) 5.980 2.328 ( -0.776 4.284 -4.100) 5.980 2.451 ( -0.660 -0.601 0.307) 0.944 2.451 ( -0.660 0.601 0.307) 0.944 2.545 ( 2.951 -1.503 -0.317) 3.326 2.545 ( 2.951 1.503 -0.317) 3.326 2.934 ( -0.705 -1.108 0.306) 1.348 2.934 ( -0.705 1.108 0.306) 1.348 3.049 ( -0.995 -1.559 -0.465) 1.907 3.049 ( -0.995 1.559 -0.465) 1.907 3.333 ( -1.091 -2.447 0.049) 2.680 3.333 ( -1.091 2.447 0.049) 2.680 3.366 ( -0.028 -3.007 -0.709) 3.090 3.366 ( -0.028 3.007 -0.709) 3.090 3.466 ( 0.433 -1.424 -0.086) 1.491 3.466 ( 0.433 1.424 -0.086) 1.491 3.536 ( 0.659 -1.048 0.772) 1.459 3.536 ( 0.659 1.048 0.772) 1.459 3.626 ( 1.467 -1.461 1.437) 2.520 3.626 ( 1.467 1.461 1.437) 2.520 3.709 ( 0.034 -3.281 -1.256) 3.514 3.709 ( 0.034 3.281 -1.256) 3.514 4.222 ( -0.586 -1.713 1.383) 2.278 4.222 ( -0.586 1.713 1.383) 2.278 4.292 ( -0.672 -4.199 -1.801) 4.618 4.292 ( -0.672 4.199 -1.801) 4.618 7.550 ( 0.223 -0.740 -0.075) 0.777 7.550 ( 0.223 0.740 -0.075) 0.777 7.568 ( 0.109 -0.347 -0.062) 0.369 7.568 ( 0.109 0.347 -0.062) 0.369 7.817 ( 0.293 -0.322 -0.004) 0.436 7.817 ( 0.293 0.322 -0.004) 0.436 7.853 ( -0.343 -0.460 0.331) 0.662 7.853 ( -0.343 0.460 0.331) 0.662 12.924 ( -0.050 -0.444 -0.177) 0.481 12.924 ( -0.050 0.444 -0.177) 0.481 12.940 ( -0.059 -0.258 0.243) 0.359 12.940 ( -0.059 0.258 0.243) 0.359 13.981 ( 0.190 -0.059 0.119) 0.232 13.981 ( 0.190 0.059 0.119) 0.232 13.992 ( 0.146 -0.088 -0.116) 0.206 13.992 ( 0.146 0.088 -0.116) 0.206 23.525 ( -1.434 -1.483 0.167) 2.069 23.525 ( -1.434 1.483 0.167) 2.069 23.667 ( -2.113 -0.504 -0.006) 2.172 23.667 ( -2.113 0.504 -0.006) 2.172 23.868 ( -1.263 -2.557 -0.758) 2.951 23.868 ( -1.263 2.557 -0.758) 2.951 24.015 ( 4.546 -0.471 0.620) 4.612 24.015 ( 4.546 0.471 0.620) 4.612 ======================= Grid point 69 (38/55) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 1.204 -4.244 0.876) 4.497 0.841 ( 1.204 4.244 0.876) 4.497 0.895 ( -1.440 -2.009 0.340) 2.495 0.895 ( -1.440 2.009 0.340) 2.495 0.994 ( 2.412 -4.378 2.534) 5.605 0.994 ( 2.412 4.378 2.534) 5.605 1.082 ( -0.582 -0.333 0.383) 0.772 1.082 ( -0.582 0.333 0.383) 0.772 1.185 ( -2.995 -1.999 0.360) 3.619 1.185 ( -2.995 1.999 0.360) 3.619 1.261 ( -1.864 -0.232 1.696) 2.531 1.261 ( -1.864 0.232 1.696) 2.531 1.319 ( 2.884 -2.478 -1.887) 4.244 1.319 ( 2.884 2.478 -1.887) 4.244 1.379 ( 0.325 -0.795 0.144) 0.871 1.379 ( 0.325 0.795 0.144) 0.871 1.432 ( 0.260 -2.071 3.474) 4.053 1.432 ( 0.260 2.071 3.474) 4.053 1.485 ( -1.912 -2.476 1.375) 3.417 1.485 ( -1.912 2.476 1.375) 3.417 1.560 ( -0.058 -3.837 -0.683) 3.898 1.560 ( -0.058 3.837 -0.683) 3.898 1.613 ( -1.094 -1.851 0.738) 2.273 1.613 ( -1.094 1.851 0.738) 2.273 1.734 ( -0.564 -2.271 1.001) 2.545 1.734 ( -0.564 2.271 1.001) 2.545 1.805 ( 1.075 -1.587 -1.160) 2.241 1.805 ( 1.075 1.587 -1.160) 2.241 1.949 ( 0.272 -2.950 -1.909) 3.524 1.949 ( 0.272 2.950 -1.909) 3.524 1.975 ( 0.275 -1.937 -1.696) 2.589 1.975 ( 0.275 1.937 -1.696) 2.589 2.210 ( -0.597 -1.242 1.123) 1.778 2.210 ( -0.597 1.242 1.123) 1.778 2.320 ( 1.765 -4.136 -2.900) 5.351 2.320 ( 1.765 4.136 -2.900) 5.351 2.447 ( -0.303 -1.897 1.696) 2.563 2.447 ( -0.303 1.897 1.696) 2.563 2.573 ( 0.262 -0.833 -1.661) 1.876 2.573 ( 0.262 0.833 -1.661) 1.876 2.923 ( -0.392 -1.397 0.444) 1.517 2.923 ( -0.392 1.397 0.444) 1.517 3.032 ( -0.399 -0.425 -0.615) 0.847 3.032 ( -0.399 0.425 -0.615) 0.847 3.308 ( -0.720 -2.687 0.434) 2.816 3.308 ( -0.720 2.687 0.434) 2.816 3.375 ( 0.417 -2.447 -1.496) 2.898 3.375 ( 0.417 2.447 -1.496) 2.898 3.477 ( 0.719 -1.387 1.314) 2.041 3.477 ( 0.719 1.387 1.314) 2.041 3.549 ( 0.147 -0.915 1.066) 1.413 3.549 ( 0.147 0.915 1.066) 1.413 3.633 ( -1.350 -2.066 1.937) 3.138 3.633 ( -1.350 2.066 1.937) 3.138 3.721 ( 1.694 -3.267 -2.493) 4.444 3.721 ( 1.694 3.267 -2.493) 4.444 4.213 ( -0.605 -0.923 0.537) 1.228 4.213 ( -0.605 0.923 0.537) 1.228 4.277 ( -0.117 -1.631 -1.113) 1.978 4.277 ( -0.117 1.631 -1.113) 1.978 7.551 ( -0.082 -0.423 -0.136) 0.451 7.551 ( -0.082 0.423 -0.136) 0.451 7.571 ( 0.171 -0.628 -0.027) 0.652 7.571 ( 0.171 0.628 -0.027) 0.652 7.822 ( 0.180 -0.487 -0.006) 0.519 7.822 ( 0.180 0.487 -0.006) 0.519 7.849 ( -0.188 -0.481 0.268) 0.582 7.849 ( -0.188 0.481 0.268) 0.582 12.923 ( 0.042 -0.712 -0.147) 0.728 12.923 ( 0.042 0.712 -0.147) 0.728 12.938 ( -0.140 -0.507 0.152) 0.548 12.938 ( -0.140 0.507 0.152) 0.548 13.985 ( 0.112 -0.016 0.160) 0.196 13.985 ( 0.112 0.016 0.160) 0.196 13.994 ( 0.092 -0.111 -0.157) 0.213 13.994 ( 0.092 0.111 -0.157) 0.213 23.502 ( -0.880 -1.413 0.412) 1.715 23.502 ( -0.880 1.413 0.412) 1.715 23.631 ( -1.112 -1.010 0.468) 1.573 23.631 ( -1.112 1.010 0.468) 1.573 23.855 ( -0.073 -2.608 -1.783) 3.160 23.855 ( -0.073 2.608 -1.783) 3.160 24.083 ( 1.944 -0.779 0.976) 2.310 24.083 ( 1.944 0.779 0.976) 2.310 ======================= Grid point 71 (39/55) ======================= q-point: (-0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -1.982 -4.172 1.037) 4.734 0.839 ( -1.982 4.172 1.037) 4.734 0.896 ( 1.409 -0.984 0.111) 1.722 0.896 ( 1.409 0.984 0.111) 1.722 0.995 ( -2.696 -1.847 2.554) 4.148 0.995 ( -2.696 1.847 2.554) 4.148 1.108 ( 0.361 -2.024 0.633) 2.151 1.108 ( 0.361 2.024 0.633) 2.151 1.168 ( 3.416 -1.438 -0.290) 3.718 1.168 ( 3.416 1.438 -0.290) 3.718 1.244 ( -0.369 -1.262 0.732) 1.505 1.244 ( -0.369 1.262 0.732) 1.505 1.352 ( -0.148 -1.973 1.156) 2.291 1.352 ( -0.148 1.973 1.156) 2.291 1.390 ( 1.341 -0.217 -1.550) 2.061 1.390 ( 1.341 0.217 -1.550) 2.061 1.423 ( -3.181 -3.048 2.644) 5.138 1.423 ( -3.181 3.048 2.644) 5.138 1.475 ( 1.028 -1.874 2.066) 2.973 1.475 ( 1.028 1.874 2.066) 2.973 1.535 ( -1.340 -1.425 0.164) 1.963 1.535 ( -1.340 1.425 0.164) 1.963 1.643 ( 2.731 -1.857 1.008) 3.453 1.643 ( 2.731 1.857 1.008) 3.453 1.703 ( -2.034 -1.938 -0.791) 2.918 1.703 ( -2.034 1.938 -0.791) 2.918 1.830 ( 1.270 -1.695 -0.012) 2.118 1.830 ( 1.270 1.695 -0.012) 2.118 1.925 ( -1.239 -2.234 -1.503) 2.964 1.925 ( -1.239 2.234 -1.503) 2.964 1.980 ( 0.898 -2.302 -2.547) 3.549 1.980 ( 0.898 2.302 -2.547) 3.549 2.201 ( -0.656 -2.167 0.626) 2.349 2.201 ( -0.656 2.167 0.626) 2.349 2.355 ( 2.439 -1.880 -2.608) 4.036 2.355 ( 2.439 1.880 -2.608) 4.036 2.444 ( -1.232 -1.708 2.497) 3.266 2.444 ( -1.232 1.708 2.497) 3.266 2.554 ( -0.793 -0.468 -2.077) 2.272 2.554 ( -0.793 0.468 -2.077) 2.272 2.921 ( -0.142 -0.894 0.454) 1.013 2.921 ( -0.142 0.894 0.454) 1.013 3.033 ( 0.909 -1.266 -0.633) 1.682 3.033 ( 0.909 1.266 -0.633) 1.682 3.319 ( 1.369 -2.450 0.747) 2.904 3.319 ( 1.369 2.450 0.747) 2.904 3.363 ( -0.623 -2.121 -1.647) 2.757 3.363 ( -0.623 2.121 -1.647) 2.757 3.505 ( 0.980 -0.466 1.237) 1.646 3.505 ( 0.980 0.466 1.237) 1.646 3.548 ( -0.450 -0.941 0.822) 1.328 3.548 ( -0.450 0.941 0.822) 1.328 3.608 ( -1.920 -1.898 1.711) 3.196 3.608 ( -1.920 1.898 1.711) 3.196 3.729 ( 0.038 -3.137 -2.121) 3.787 3.729 ( 0.038 3.137 -2.121) 3.787 4.207 ( -0.219 -0.094 0.451) 0.510 4.207 ( -0.219 0.094 0.451) 0.510 4.281 ( 1.061 -1.745 -1.019) 2.282 4.281 ( 1.061 1.745 -1.019) 2.282 7.547 ( -0.209 -0.161 -0.116) 0.288 7.547 ( -0.209 0.161 -0.116) 0.288 7.572 ( -0.023 -0.515 -0.045) 0.517 7.572 ( -0.023 0.515 -0.045) 0.517 7.822 ( -0.232 -0.164 0.002) 0.284 7.822 ( -0.232 0.164 0.002) 0.284 7.850 ( 0.197 -0.128 0.259) 0.350 7.850 ( 0.197 0.128 0.259) 0.350 12.923 ( 0.072 -0.495 -0.166) 0.527 12.923 ( 0.072 0.495 -0.166) 0.527 12.937 ( -0.041 -0.264 0.171) 0.317 12.937 ( -0.041 0.264 0.171) 0.317 13.985 ( -0.169 -0.094 0.167) 0.255 13.985 ( -0.169 0.094 0.167) 0.255 13.994 ( -0.037 -0.089 -0.164) 0.190 13.994 ( -0.037 0.089 -0.164) 0.190 23.504 ( 0.980 -1.717 0.409) 2.019 23.504 ( 0.980 1.717 0.409) 2.019 23.633 ( 0.884 -1.156 0.509) 1.541 23.633 ( 0.884 1.156 0.509) 1.541 23.846 ( 0.108 -2.531 -1.759) 3.084 23.846 ( 0.108 2.531 -1.759) 3.084 24.089 ( -1.790 -0.315 0.914) 2.034 24.089 ( -1.790 0.315 0.914) 2.034 ======================= Grid point 73 (40/55) ======================= q-point: (-0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.123 -5.225 0.943) 5.310 0.820 ( 0.123 5.225 0.943) 5.310 0.917 ( 0.141 -1.160 0.722) 1.373 0.917 ( 0.141 1.160 0.722) 1.373 0.958 ( -1.748 -2.440 2.178) 3.708 0.958 ( -1.748 2.440 2.178) 3.708 1.108 ( 0.507 -2.261 -0.060) 2.318 1.108 ( 0.507 2.261 -0.060) 2.318 1.219 ( -0.447 -3.159 0.218) 3.198 1.219 ( -0.447 3.159 0.218) 3.198 1.268 ( 2.862 -1.767 -0.333) 3.381 1.268 ( 2.862 1.767 -0.333) 3.381 1.334 ( -2.309 -0.880 0.223) 2.481 1.334 ( -2.309 0.880 0.223) 2.481 1.352 ( -1.876 -1.465 0.512) 2.435 1.352 ( -1.876 1.465 0.512) 2.435 1.420 ( 0.472 -1.319 1.242) 1.872 1.420 ( 0.472 1.319 1.242) 1.872 1.488 ( -0.831 -0.777 1.479) 1.866 1.488 ( -0.831 0.777 1.479) 1.866 1.551 ( 1.875 -1.630 2.246) 3.349 1.551 ( 1.875 1.630 2.246) 3.349 1.663 ( -1.134 -1.334 -0.785) 1.919 1.663 ( -1.134 1.334 -0.785) 1.919 1.697 ( 2.154 -1.080 0.168) 2.415 1.697 ( 2.154 1.080 0.168) 2.415 1.856 ( 1.384 -1.383 0.382) 1.993 1.856 ( 1.384 1.383 0.382) 1.993 1.901 ( -0.657 -2.173 -1.134) 2.538 1.901 ( -0.657 2.173 -1.134) 2.538 1.978 ( -0.464 -2.512 -2.298) 3.436 1.978 ( -0.464 2.512 -2.298) 3.436 2.197 ( 0.119 -3.846 1.102) 4.002 2.197 ( 0.119 3.846 1.102) 4.002 2.378 ( 1.268 -0.422 -4.136) 4.347 2.378 ( 1.268 0.422 -4.136) 4.347 2.426 ( -0.727 -2.150 1.345) 2.639 2.426 ( -0.727 2.150 1.345) 2.639 2.532 ( -1.334 -0.703 -0.236) 1.526 2.532 ( -1.334 0.703 -0.236) 1.526 2.923 ( 0.367 -0.230 0.239) 0.494 2.923 ( 0.367 0.230 0.239) 0.494 3.056 ( 1.325 -1.391 -0.392) 1.960 3.056 ( 1.325 1.391 -0.392) 1.960 3.334 ( -0.339 -0.838 0.135) 0.914 3.334 ( -0.339 0.838 0.135) 0.914 3.370 ( 2.063 -1.631 -0.855) 2.765 3.370 ( 2.063 1.631 -0.855) 2.765 3.500 ( -1.371 -0.484 -0.807) 1.663 3.500 ( -1.371 0.484 -0.807) 1.663 3.540 ( -1.321 -1.448 0.866) 2.142 3.540 ( -1.321 1.448 0.866) 2.142 3.589 ( -0.589 -2.350 2.030) 3.161 3.589 ( -0.589 2.350 2.030) 3.161 3.716 ( -0.204 -2.601 -1.214) 2.877 3.716 ( -0.204 2.601 -1.214) 2.877 4.210 ( 0.182 -0.883 1.062) 1.393 4.210 ( 0.182 0.883 1.062) 1.393 4.302 ( 1.295 -4.391 -1.463) 4.806 4.302 ( 1.295 4.391 -1.463) 4.806 7.544 ( -0.064 -0.313 -0.060) 0.325 7.544 ( -0.064 0.313 -0.060) 0.325 7.570 ( -0.140 -0.203 -0.071) 0.257 7.570 ( -0.140 0.203 -0.071) 0.257 7.816 ( -0.257 -0.150 0.004) 0.298 7.816 ( -0.257 0.150 0.004) 0.298 7.855 ( 0.144 -0.317 0.319) 0.472 7.855 ( 0.144 0.317 0.319) 0.472 12.924 ( 0.086 -0.568 -0.198) 0.608 12.924 ( 0.086 0.568 -0.198) 0.608 12.938 ( 0.014 -0.562 0.265) 0.621 12.938 ( 0.014 0.562 0.265) 0.621 13.981 ( -0.252 -0.132 0.123) 0.310 13.981 ( -0.252 0.132 0.123) 0.310 13.992 ( -0.086 -0.053 -0.121) 0.157 13.992 ( -0.086 0.053 -0.121) 0.157 23.535 ( 1.599 -1.515 0.186) 2.211 23.535 ( 1.599 1.515 0.186) 2.211 23.658 ( 1.389 -0.747 -0.032) 1.577 23.658 ( 1.389 0.747 -0.032) 1.577 23.858 ( 2.036 -2.288 -0.658) 3.133 23.858 ( 2.036 2.288 -0.658) 3.133 24.026 ( -4.804 -0.528 0.526) 4.861 24.026 ( -4.804 0.528 0.526) 4.861 ======================= Grid point 90 (41/55) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -3.142 0.000 -2.661) 4.118 0.504 ( 3.142 0.000 2.661) 4.118 0.549 ( -1.505 0.000 -4.872) 5.099 0.549 ( 1.505 0.000 4.872) 5.099 0.957 ( -4.020 0.000 -2.921) 4.969 0.957 ( 4.020 0.000 2.921) 4.969 1.014 ( -2.270 0.000 -10.226) 10.475 1.014 ( 2.270 0.000 10.226) 10.475 1.095 ( 1.709 0.000 -1.529) 2.293 1.095 ( -1.709 0.000 1.529) 2.293 1.138 ( -0.971 0.000 -0.184) 0.988 1.138 ( 0.971 0.000 0.184) 0.988 1.190 ( -5.125 0.000 -0.223) 5.130 1.190 ( 5.125 0.000 0.223) 5.130 1.242 ( 3.033 0.000 -1.357) 3.323 1.242 ( -3.033 0.000 1.357) 3.323 1.270 ( 1.402 0.000 -3.271) 3.559 1.270 ( -1.402 0.000 3.271) 3.559 1.366 ( 1.337 0.000 -3.418) 3.671 1.366 ( -1.337 0.000 3.418) 3.671 1.576 ( 2.207 0.000 -6.350) 6.722 1.576 ( -2.207 0.000 6.350) 6.722 1.616 ( -0.156 0.000 -0.682) 0.699 1.616 ( 0.156 0.000 0.682) 0.699 1.644 ( -0.397 0.000 -3.670) 3.691 1.644 ( 0.397 0.000 3.670) 3.691 1.761 ( -2.883 0.000 -0.871) 3.012 1.761 ( 2.883 0.000 0.871) 3.012 1.836 ( -0.663 0.000 -1.793) 1.912 1.836 ( 0.663 0.000 1.793) 1.912 1.852 ( 2.517 0.000 -2.339) 3.436 1.852 ( -2.517 0.000 2.339) 3.436 1.988 ( 0.834 0.000 -5.449) 5.512 1.988 ( -0.834 0.000 5.449) 5.512 2.219 ( -5.522 0.000 0.542) 5.548 2.219 ( 5.522 0.000 -0.542) 5.548 2.519 ( -2.954 0.000 -3.081) 4.269 2.519 ( 2.954 0.000 3.081) 4.269 2.548 ( -6.682 0.000 1.782) 6.916 2.548 ( 6.682 0.000 -1.782) 6.916 2.814 ( 1.080 0.000 -0.503) 1.191 2.814 ( -1.080 0.000 0.503) 1.191 2.866 ( -0.485 0.000 -1.249) 1.340 2.866 ( 0.485 0.000 1.249) 1.340 3.397 ( -0.074 0.000 -0.864) 0.867 3.397 ( 0.074 0.000 0.864) 0.867 3.435 ( 0.325 0.000 -1.528) 1.562 3.435 ( -0.325 0.000 1.528) 1.562 3.507 ( 0.331 0.000 -0.891) 0.950 3.507 ( -0.331 0.000 0.891) 0.950 3.679 ( 1.945 0.000 -2.025) 2.807 3.679 ( -1.945 0.000 2.025) 2.807 3.709 ( 2.029 0.000 -0.824) 2.190 3.709 ( -2.029 0.000 0.824) 2.190 3.971 ( -4.764 0.000 1.348) 4.951 3.971 ( 4.764 0.000 -1.348) 4.951 4.194 ( -0.624 0.000 0.021) 0.624 4.194 ( 0.624 0.000 -0.021) 0.624 4.431 ( 5.461 0.000 -6.209) 8.269 4.431 ( -5.461 0.000 6.209) 8.269 7.540 ( 0.022 0.000 -0.248) 0.249 7.540 ( -0.022 0.000 0.248) 0.249 7.562 ( 0.653 0.000 -0.448) 0.792 7.562 ( -0.653 0.000 0.448) 0.792 7.795 ( -0.464 0.000 -0.385) 0.603 7.795 ( 0.464 0.000 0.385) 0.603 7.799 ( 0.369 0.000 -0.327) 0.493 7.799 ( -0.369 0.000 0.327) 0.493 12.915 ( -0.355 0.000 -0.562) 0.665 12.915 ( 0.355 0.000 0.562) 0.665 12.935 ( -0.488 0.000 -0.253) 0.550 12.935 ( 0.488 0.000 0.253) 0.550 13.986 ( -0.023 0.000 -0.485) 0.486 13.986 ( 0.023 0.000 0.485) 0.486 13.991 ( 0.191 0.000 -0.389) 0.433 13.991 ( -0.191 0.000 0.389) 0.433 23.422 ( 2.680 0.000 -1.617) 3.130 23.422 ( -2.680 0.000 1.617) 3.130 23.672 ( -6.507 0.000 1.901) 6.779 23.672 ( 6.507 0.000 -1.901) 6.779 24.059 ( -0.570 0.000 -1.918) 2.001 24.059 ( 0.570 0.000 1.918) 2.001 24.232 ( -11.953 0.000 1.635) 12.064 24.232 ( 11.953 0.000 -1.635) 12.064 ======================= Grid point 92 (42/55) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -6.116 0.000 -11.416) 12.951 0.433 ( 0.003 0.000 -10.703) 10.703 0.616 ( 1.042 0.000 6.753) 6.833 0.692 ( 5.316 0.000 9.858) 11.200 0.875 ( -2.259 0.000 -3.943) 4.544 0.918 ( -3.050 0.000 -6.628) 7.296 0.960 ( -3.653 0.000 -1.195) 3.843 1.040 ( -1.897 0.000 1.995) 2.753 1.065 ( -3.722 0.000 -3.239) 4.934 1.079 ( -0.363 0.000 0.258) 0.446 1.140 ( 0.677 0.000 -1.364) 1.522 1.148 ( -2.470 0.000 2.207) 3.312 1.187 ( 2.313 0.000 2.182) 3.180 1.204 ( 0.477 0.000 0.371) 0.604 1.272 ( 2.050 0.000 -5.186) 5.576 1.309 ( 3.553 0.000 6.546) 7.449 1.328 ( 4.463 0.000 0.336) 4.476 1.335 ( 7.007 0.000 7.068) 9.953 1.409 ( 2.977 0.000 0.021) 2.977 1.411 ( 5.688 0.000 2.412) 6.178 1.556 ( -2.368 0.000 1.777) 2.961 1.588 ( -1.328 0.000 -3.804) 4.029 1.589 ( -2.768 0.000 1.250) 3.038 1.601 ( 1.313 0.000 -4.226) 4.426 1.618 ( 0.439 0.000 -2.916) 2.949 1.646 ( -1.022 0.000 2.778) 2.961 1.696 ( -3.368 0.000 -1.411) 3.652 1.786 ( -3.606 0.000 -0.531) 3.645 1.787 ( -3.961 0.000 2.263) 4.562 1.802 ( 0.901 0.000 -4.074) 4.172 1.834 ( -1.859 0.000 5.103) 5.431 1.857 ( 0.411 0.000 -1.290) 1.354 2.003 ( 2.117 0.000 -3.897) 4.435 2.011 ( 0.216 0.000 4.795) 4.800 2.085 ( -7.215 0.000 2.079) 7.508 2.239 ( -2.523 0.000 -4.416) 5.086 2.473 ( -0.759 0.000 -1.699) 1.861 2.476 ( -2.030 0.000 3.033) 3.650 2.597 ( 3.418 0.000 3.645) 4.996 2.649 ( 2.516 0.000 2.250) 3.375 2.812 ( 0.028 0.000 0.753) 0.754 2.834 ( 0.552 0.000 -0.006) 0.552 2.876 ( 1.535 0.000 -0.370) 1.579 2.948 ( 6.083 0.000 3.043) 6.802 3.346 ( -4.610 0.000 -2.284) 5.145 3.380 ( -1.984 0.000 0.228) 1.997 3.438 ( 0.911 0.000 -1.073) 1.408 3.441 ( 0.681 0.000 0.895) 1.125 3.511 ( 0.043 0.000 -0.285) 0.288 3.526 ( 1.678 0.000 -0.473) 1.744 3.629 ( -4.868 0.000 -2.645) 5.540 3.659 ( -2.958 0.000 0.150) 2.962 3.741 ( 5.367 0.000 -3.639) 6.485 3.758 ( 4.598 0.000 1.731) 4.913 3.901 ( -1.944 0.000 2.726) 3.348 4.024 ( 1.476 0.000 -2.298) 2.731 4.187 ( -0.043 0.000 0.068) 0.080 4.208 ( 1.002 0.000 -0.461) 1.103 4.322 ( -6.046 0.000 1.981) 6.363 4.428 ( -2.975 0.000 -5.331) 6.105 7.550 ( 0.484 0.000 0.272) 0.555 7.553 ( 1.006 0.000 -0.533) 1.138 7.554 ( -0.319 0.000 0.562) 0.646 7.574 ( 0.631 0.000 -0.376) 0.734 7.778 ( -0.639 0.000 -0.528) 0.829 7.791 ( -0.355 0.000 0.026) 0.356 7.798 ( -0.349 0.000 0.876) 0.943 7.803 ( 0.186 0.000 -0.457) 0.493 12.908 ( -0.176 0.000 -0.366) 0.406 12.924 ( -0.464 0.000 -0.165) 0.492 12.925 ( 0.319 0.000 0.564) 0.648 12.944 ( 0.301 0.000 0.045) 0.304 13.986 ( 0.173 0.000 -0.440) 0.472 13.989 ( -0.014 0.000 0.375) 0.376 13.991 ( 0.103 0.000 0.487) 0.497 13.994 ( 0.286 0.000 -0.429) 0.515 23.356 ( -3.119 0.000 1.144) 3.322 23.431 ( -0.448 0.000 -1.649) 1.709 23.612 ( -0.682 0.000 -0.935) 1.158 23.776 ( -0.079 0.000 -5.612) 5.612 23.885 ( -4.993 0.000 2.575) 5.617 24.007 ( -3.660 0.000 3.330) 4.948 24.257 ( 6.496 0.000 2.769) 7.062 24.479 ( 7.478 0.000 4.123) 8.539 ======================= Grid point 93 (43/55) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 5.818 0.000 1.411) 5.986 0.403 ( -1.777 0.000 -2.843) 3.353 0.676 ( 4.295 0.000 -0.948) 4.398 0.749 ( -2.626 0.000 -0.068) 2.627 0.838 ( 0.833 0.000 -0.429) 0.937 0.880 ( -3.818 0.000 1.172) 3.994 0.923 ( 4.072 0.000 2.543) 4.801 0.992 ( -1.042 0.000 -5.645) 5.740 0.994 ( -2.550 0.000 -0.049) 2.551 1.028 ( -5.080 0.000 1.496) 5.295 1.135 ( 0.545 0.000 0.687) 0.876 1.145 ( 0.142 0.000 -1.079) 1.088 1.220 ( 0.677 0.000 2.215) 2.316 1.236 ( 0.990 0.000 -0.676) 1.199 1.291 ( 3.027 0.000 -0.702) 3.107 1.373 ( -1.343 0.000 -1.421) 1.955 1.404 ( 2.093 0.000 0.991) 2.316 1.409 ( 1.347 0.000 0.111) 1.351 1.470 ( 3.241 0.000 0.453) 3.273 1.476 ( -1.302 0.000 1.336) 1.866 1.540 ( -1.450 0.000 -2.379) 2.786 1.555 ( -2.276 0.000 3.171) 3.903 1.584 ( 0.091 0.000 -3.923) 3.924 1.604 ( 2.046 0.000 0.417) 2.088 1.624 ( 0.637 0.000 2.327) 2.412 1.663 ( 3.995 0.000 -3.098) 5.055 1.673 ( 3.474 0.000 4.320) 5.543 1.699 ( -4.582 0.000 0.034) 4.583 1.729 ( -3.286 0.000 1.241) 3.512 1.764 ( -2.079 0.000 -4.545) 4.998 1.849 ( 0.919 0.000 10.846) 10.885 1.887 ( 2.811 0.000 -5.357) 6.050 1.974 ( -3.135 0.000 1.209) 3.360 1.992 ( -2.667 0.000 -3.418) 4.335 2.061 ( 0.483 0.000 8.425) 8.438 2.130 ( -3.644 0.000 -9.226) 9.919 2.465 ( 0.340 0.000 -1.440) 1.479 2.467 ( -0.528 0.000 1.874) 1.947 2.665 ( 2.152 0.000 1.097) 2.415 2.679 ( 0.206 0.000 1.680) 1.692 2.820 ( 0.818 0.000 0.965) 1.265 2.838 ( -0.206 0.000 -0.386) 0.438 2.918 ( 2.489 0.000 2.516) 3.539 2.992 ( -2.909 0.000 -1.147) 3.127 3.281 ( 0.437 0.000 -0.141) 0.459 3.328 ( -2.830 0.000 -1.847) 3.379 3.465 ( 2.089 0.000 0.029) 2.089 3.465 ( 1.390 0.000 0.794) 1.601 3.497 ( -1.068 0.000 -0.860) 1.371 3.523 ( -3.456 0.000 -1.052) 3.612 3.568 ( 1.714 0.000 0.095) 1.716 3.608 ( -2.238 0.000 -0.547) 2.304 3.830 ( 5.137 0.000 -4.576) 6.879 3.867 ( 1.334 0.000 4.620) 4.809 3.911 ( 3.074 0.000 4.096) 5.121 4.005 ( -2.354 0.000 -3.915) 4.568 4.198 ( 1.204 0.000 0.494) 1.302 4.234 ( 0.946 0.000 -0.541) 1.090 4.242 ( -1.457 0.000 -0.245) 1.477 4.318 ( -5.684 0.000 -1.489) 5.876 7.550 ( -0.061 0.000 0.465) 0.469 7.553 ( -0.109 0.000 -0.147) 0.183 7.570 ( 0.662 0.000 -0.112) 0.672 7.577 ( -0.049 0.000 -0.521) 0.523 7.777 ( 0.399 0.000 0.275) 0.485 7.785 ( -0.280 0.000 -0.199) 0.344 7.796 ( -0.175 0.000 1.063) 1.078 7.801 ( -0.108 0.000 -0.910) 0.916 12.906 ( 0.161 0.000 -0.136) 0.211 12.913 ( -0.499 0.000 -0.107) 0.511 12.936 ( 0.425 0.000 0.650) 0.776 12.945 ( -0.183 0.000 -0.366) 0.409 13.988 ( 0.206 0.000 -0.381) 0.434 13.990 ( -0.101 0.000 0.346) 0.360 13.996 ( 0.063 0.000 0.506) 0.510 13.997 ( 0.168 0.000 -0.475) 0.504 23.347 ( 1.399 0.000 1.614) 2.136 23.398 ( -2.191 0.000 -2.185) 3.094 23.610 ( 0.835 0.000 -0.936) 1.255 23.656 ( -5.310 0.000 1.677) 5.568 23.928 ( 4.069 0.000 -5.708) 7.010 23.966 ( -2.763 0.000 5.053) 5.759 24.403 ( 7.023 0.000 2.538) 7.468 24.516 ( -3.321 0.000 0.199) 3.327 ======================= Grid point 96 (44/55) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -4.779 3.015 -9.637) 11.171 0.499 ( 4.779 3.015 9.637) 11.171 0.696 ( -1.362 9.594 -8.873) 13.138 0.696 ( 1.362 9.594 8.873) 13.138 0.934 ( -2.476 -2.672 -1.284) 3.863 0.934 ( 2.476 -2.672 1.284) 3.863 1.052 ( -0.507 4.006 -8.265) 9.199 1.052 ( 0.507 4.006 8.265) 9.199 1.119 ( 0.732 2.014 -0.774) 2.278 1.119 ( -0.732 2.014 0.774) 2.278 1.149 ( -1.857 3.274 -4.264) 5.687 1.149 ( 1.857 3.274 4.264) 5.687 1.238 ( -1.555 3.593 -0.723) 3.982 1.238 ( 1.555 3.593 0.723) 3.982 1.281 ( 1.110 2.210 -2.386) 3.436 1.281 ( -1.110 2.210 2.386) 3.436 1.339 ( 0.192 4.812 -3.126) 5.742 1.339 ( -0.192 4.812 3.126) 5.742 1.405 ( 0.282 5.077 -1.874) 5.420 1.405 ( -0.282 5.077 1.874) 5.420 1.563 ( 0.958 0.150 -4.985) 5.079 1.563 ( -0.958 0.150 4.985) 5.079 1.625 ( -0.255 0.365 -3.814) 3.840 1.625 ( 0.255 0.365 3.814) 3.840 1.661 ( -0.553 1.520 -4.673) 4.945 1.661 ( 0.553 1.520 4.673) 4.945 1.728 ( -1.413 -1.547 -0.003) 2.095 1.728 ( 1.413 -1.547 0.003) 2.095 1.856 ( 1.385 0.336 -3.111) 3.422 1.856 ( -1.385 0.336 3.111) 3.422 1.879 ( 1.493 3.058 -2.807) 4.411 1.879 ( -1.493 3.058 2.807) 4.411 1.993 ( 0.983 0.578 -4.489) 4.632 1.993 ( -0.983 0.578 4.489) 4.632 2.234 ( -5.464 2.001 0.060) 5.819 2.234 ( 5.464 2.001 -0.060) 5.819 2.505 ( -2.028 -1.448 -2.775) 3.730 2.505 ( 2.028 -1.448 2.775) 3.730 2.561 ( 0.668 0.144 -3.735) 3.797 2.561 ( -0.668 0.144 3.735) 3.797 2.811 ( -0.445 0.538 -1.449) 1.608 2.811 ( 0.445 0.538 1.449) 1.608 2.888 ( -2.242 2.082 0.022) 3.060 2.888 ( 2.242 2.082 -0.022) 3.060 3.389 ( 1.776 -1.693 -1.814) 3.051 3.389 ( -1.776 -1.693 1.814) 3.051 3.420 ( -2.291 -0.279 -1.169) 2.587 3.420 ( 2.291 -0.279 1.169) 2.587 3.510 ( -1.572 -0.116 -0.350) 1.614 3.510 ( 1.572 -0.116 0.350) 1.614 3.663 ( 1.966 -1.680 -1.999) 3.268 3.663 ( -1.966 -1.680 1.999) 3.268 3.688 ( 0.887 -2.119 -0.927) 2.477 3.688 ( -0.887 -2.119 0.927) 2.477 3.899 ( -3.203 -5.980 -0.793) 6.829 3.899 ( 3.203 -5.980 0.793) 6.829 4.185 ( -0.387 -0.282 -0.654) 0.810 4.185 ( 0.387 -0.282 0.654) 0.810 4.446 ( 3.203 0.356 -7.899) 8.531 4.446 ( -3.203 0.356 7.899) 8.531 7.538 ( -0.349 -0.095 -0.136) 0.386 7.538 ( 0.349 -0.095 0.136) 0.386 7.564 ( 0.648 0.142 -0.394) 0.772 7.564 ( -0.648 0.142 0.394) 0.772 7.778 ( -0.386 -0.184 -0.234) 0.488 7.778 ( 0.386 -0.184 0.234) 0.488 7.836 ( -0.076 1.879 -0.466) 1.938 7.836 ( 0.076 1.879 0.466) 1.938 12.911 ( -0.466 -0.166 -0.455) 0.672 12.911 ( 0.466 -0.166 0.455) 0.672 12.944 ( -0.609 0.596 -0.241) 0.886 12.944 ( 0.609 0.596 0.241) 0.886 13.986 ( -0.031 -0.084 -0.412) 0.422 13.986 ( 0.031 -0.084 0.412) 0.422 13.991 ( 0.178 -0.023 -0.299) 0.348 13.991 ( -0.178 -0.023 0.299) 0.348 23.450 ( -1.887 2.511 -0.049) 3.141 23.450 ( 1.887 2.511 0.049) 3.141 23.681 ( 3.883 0.785 -2.371) 4.616 23.681 ( -3.883 0.785 2.371) 4.616 24.029 ( -2.112 -2.922 -1.361) 3.853 24.029 ( 2.112 -2.922 1.361) 3.853 24.174 ( -3.021 -5.172 -1.417) 6.155 24.174 ( 3.021 -5.172 1.417) 6.155 ======================= Grid point 98 (45/55) ======================= q-point: ( 0.20 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -3.920 5.779 -5.400) 8.828 0.608 ( -1.941 4.628 2.324) 5.530 0.665 ( 5.124 13.390 -4.529) 15.035 0.776 ( 3.650 6.249 8.698) 11.315 0.854 ( -4.152 -1.614 -0.575) 4.492 0.933 ( -1.822 3.466 -0.828) 4.002 0.989 ( -0.469 0.953 -5.549) 5.650 1.055 ( -1.196 2.538 -1.883) 3.379 1.098 ( -0.852 2.163 -0.647) 2.413 1.109 ( -1.295 -0.910 -0.631) 1.704 1.133 ( 0.136 2.927 -2.046) 3.574 1.157 ( -1.091 3.578 -0.042) 3.741 1.231 ( 0.810 2.802 2.543) 3.870 1.274 ( -0.269 2.926 1.571) 3.332 1.301 ( 0.384 2.699 -2.864) 3.954 1.334 ( 2.269 3.366 4.280) 5.898 1.364 ( 2.793 2.435 -0.650) 3.761 1.395 ( 3.158 3.722 3.782) 6.175 1.432 ( 0.964 3.751 1.318) 4.091 1.446 ( 7.122 4.021 3.542) 8.913 1.559 ( -1.709 -0.113 -1.668) 2.390 1.564 ( 0.247 -0.470 -0.331) 0.626 1.601 ( 0.279 0.199 -5.798) 5.808 1.609 ( -1.298 0.367 -0.975) 1.664 1.637 ( -0.708 3.454 0.479) 3.558 1.661 ( -0.494 2.624 1.813) 3.228 1.708 ( -1.325 -0.123 0.040) 1.331 1.761 ( -0.525 -1.628 -0.307) 1.737 1.794 ( -3.224 0.950 -0.042) 3.361 1.820 ( -2.282 1.149 0.636) 2.633 1.865 ( -1.386 2.486 3.460) 4.481 1.882 ( -0.984 3.118 0.123) 3.271 2.002 ( -0.366 -0.410 3.138) 3.186 2.017 ( 2.864 0.925 -3.554) 4.657 2.105 ( -6.718 2.550 1.053) 7.262 2.266 ( -1.780 2.933 -3.735) 5.071 2.460 ( -0.763 -1.297 -1.383) 2.044 2.479 ( -2.155 -0.031 3.053) 3.737 2.591 ( 3.472 -0.766 2.105) 4.132 2.663 ( 3.047 -1.023 0.882) 3.333 2.799 ( 0.029 0.279 -0.695) 0.749 2.820 ( 0.082 -0.281 0.204) 0.357 2.880 ( 1.139 0.903 0.314) 1.487 2.964 ( 4.161 1.139 2.623) 5.048 3.338 ( -4.704 -1.027 -2.291) 5.332 3.359 ( -2.186 -1.838 1.148) 3.078 3.421 ( 1.557 -0.870 -0.341) 1.816 3.447 ( 0.731 0.349 0.738) 1.096 3.490 ( -0.130 -1.200 -1.362) 1.820 3.534 ( 0.482 -0.181 0.413) 0.660 3.627 ( -3.562 -0.322 -2.135) 4.165 3.646 ( -2.633 -1.378 0.106) 2.973 3.720 ( 4.434 -2.380 -0.616) 5.070 3.736 ( 5.259 -2.185 -0.466) 5.714 3.853 ( -0.303 -3.755 1.302) 3.986 3.954 ( 1.568 -6.378 -1.450) 6.726 4.179 ( 0.239 -0.194 -0.151) 0.342 4.202 ( 1.105 -0.180 0.319) 1.164 4.359 ( -6.197 1.933 2.755) 7.051 4.428 ( -3.111 -0.403 -4.286) 5.311 7.536 ( 0.301 -0.816 0.064) 0.872 7.554 ( -0.184 -0.065 -0.165) 0.255 7.558 ( 0.740 0.335 0.206) 0.838 7.576 ( 0.750 0.172 -0.712) 1.048 7.774 ( 0.137 0.293 0.052) 0.327 7.787 ( 0.399 -0.080 0.351) 0.538 7.823 ( -0.874 1.523 -0.452) 1.813 7.829 ( -0.790 1.978 0.304) 2.152 12.903 ( -0.182 -0.251 -0.186) 0.361 12.923 ( 0.332 -0.066 0.390) 0.517 12.930 ( -0.473 0.429 -0.210) 0.672 12.953 ( 0.187 0.596 -0.146) 0.642 13.985 ( 0.179 -0.054 -0.381) 0.424 13.989 ( 0.049 -0.034 0.328) 0.334 13.991 ( 0.082 -0.081 0.360) 0.378 13.994 ( 0.256 -0.024 -0.312) 0.404 23.389 ( -2.973 3.040 0.157) 4.255 23.458 ( -0.882 2.471 -0.795) 2.742 23.620 ( -1.172 0.773 0.063) 1.405 23.757 ( -1.615 -1.818 -3.519) 4.278 23.873 ( -3.073 -1.122 1.445) 3.576 23.993 ( -3.381 -1.558 2.407) 4.433 24.219 ( 6.166 -3.696 2.181) 7.513 24.384 ( 7.907 -8.625 1.529) 11.801 ======================= Grid point 99 (46/55) ======================= q-point: ( 0.40 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 4.407 5.973 -1.123) 7.507 0.490 ( -7.903 6.454 -1.995) 10.397 0.786 ( 5.717 9.053 -1.656) 10.835 0.819 ( 0.134 3.104 2.452) 3.958 0.879 ( 2.424 6.618 3.269) 7.769 0.895 ( -1.899 3.552 -0.440) 4.052 0.963 ( -0.206 0.222 0.060) 0.309 1.008 ( -2.922 1.814 -0.473) 3.472 1.081 ( 1.390 5.725 -3.394) 6.799 1.112 ( -2.043 5.918 1.070) 6.352 1.125 ( 1.881 1.376 -0.989) 2.532 1.145 ( -0.424 2.999 0.276) 3.041 1.249 ( 0.397 1.845 1.177) 2.224 1.278 ( -1.128 2.430 -3.012) 4.032 1.304 ( 3.029 2.553 3.456) 5.257 1.375 ( 1.110 -1.825 1.686) 2.722 1.393 ( -1.058 -1.582 -1.436) 2.384 1.405 ( -2.766 3.620 -2.140) 5.034 1.476 ( 2.979 0.590 0.992) 3.195 1.505 ( -0.581 1.274 1.467) 2.028 1.549 ( -0.886 0.276 -0.637) 1.125 1.566 ( 0.411 0.517 -1.213) 1.381 1.584 ( 0.402 0.177 -0.741) 0.862 1.620 ( -1.089 1.692 -1.912) 2.776 1.627 ( 1.757 2.816 2.716) 4.289 1.677 ( -0.563 -0.540 -2.664) 2.776 1.688 ( 0.609 1.786 -0.085) 1.889 1.713 ( -2.135 0.557 -0.105) 2.209 1.741 ( 0.465 3.601 3.494) 5.039 1.802 ( -1.972 2.178 -3.082) 4.258 1.884 ( 1.123 2.829 8.030) 8.587 1.893 ( 2.495 1.800 -1.403) 3.381 1.986 ( -1.403 1.328 -0.342) 1.962 2.016 ( -2.885 1.840 1.432) 3.710 2.071 ( 2.328 1.722 3.169) 4.293 2.164 ( -4.938 3.987 -7.454) 9.789 2.458 ( 0.714 -0.770 -1.494) 1.826 2.466 ( -0.820 -0.339 2.071) 2.253 2.656 ( 2.487 -1.480 0.451) 2.929 2.684 ( -0.719 -0.919 1.437) 1.851 2.806 ( 0.579 -0.583 0.415) 0.920 2.817 ( -0.279 -0.851 -0.559) 1.056 2.925 ( 3.121 0.858 1.236) 3.465 2.995 ( -2.443 0.204 -0.013) 2.451 3.275 ( 0.305 -0.526 -1.109) 1.265 3.314 ( -2.852 -1.315 0.098) 3.142 3.446 ( 1.243 -1.187 0.434) 1.773 3.467 ( 0.159 -0.906 -0.055) 0.922 3.483 ( 0.689 -0.393 -0.533) 0.956 3.522 ( -2.292 -0.323 -0.481) 2.364 3.573 ( 0.356 0.188 -0.329) 0.520 3.602 ( -1.975 -0.662 -0.418) 2.124 3.810 ( 4.777 -2.060 -2.496) 5.770 3.854 ( 5.556 -3.970 3.016) 7.465 3.858 ( -1.288 -2.347 2.930) 3.969 3.942 ( -1.916 -5.856 -3.466) 7.069 4.198 ( 1.923 0.160 0.032) 1.930 4.232 ( 1.169 -0.032 0.453) 1.254 4.269 ( -2.723 1.649 0.575) 3.235 4.326 ( -5.156 0.520 -1.773) 5.477 7.543 ( 0.272 -0.792 0.001) 0.838 7.547 ( -0.296 -0.272 0.096) 0.414 7.573 ( 0.559 0.279 0.449) 0.769 7.581 ( 0.103 0.306 -0.955) 1.008 7.783 ( 0.530 0.587 0.617) 1.003 7.794 ( -0.005 0.591 -0.283) 0.655 7.808 ( -0.313 1.075 0.139) 1.128 7.815 ( -0.633 1.406 -0.242) 1.561 12.904 ( 0.255 -0.135 0.088) 0.302 12.913 ( -0.618 0.034 -0.306) 0.691 12.939 ( 0.549 0.263 0.639) 0.882 12.950 ( -0.298 0.409 -0.472) 0.692 13.988 ( 0.207 -0.022 -0.330) 0.390 13.989 ( -0.091 -0.010 0.294) 0.307 13.995 ( 0.111 -0.083 0.376) 0.401 13.996 ( 0.119 -0.047 -0.342) 0.365 23.373 ( 1.106 2.514 0.838) 2.872 23.420 ( -2.489 2.100 -1.460) 3.568 23.615 ( 0.562 0.430 -0.389) 0.807 23.653 ( -4.450 -0.314 1.378) 4.669 23.912 ( 3.554 -1.588 -4.150) 5.690 23.951 ( -2.554 -1.578 3.562) 4.659 24.351 ( 6.010 -5.113 2.269) 8.210 24.438 ( -1.716 -7.315 -0.538) 7.533 ======================= Grid point 102 (47/55) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -3.420 7.987 -3.945) 9.542 0.613 ( 3.420 7.987 3.945) 9.542 0.853 ( 1.191 6.861 -7.176) 9.999 0.853 ( -1.191 6.861 7.176) 9.999 0.901 ( -2.124 -0.480 -0.699) 2.287 0.901 ( 2.124 -0.480 0.699) 2.287 1.086 ( -0.549 0.547 -1.532) 1.717 1.086 ( 0.549 0.547 1.532) 1.717 1.167 ( -2.760 2.418 -0.591) 3.716 1.167 ( 2.760 2.418 0.591) 3.716 1.219 ( -1.836 1.933 -1.082) 2.877 1.219 ( 1.836 1.933 1.082) 2.877 1.313 ( -2.347 1.547 -2.050) 3.479 1.313 ( 2.347 1.547 2.050) 3.479 1.329 ( -0.058 2.866 -1.238) 3.122 1.329 ( 0.058 2.866 1.238) 3.122 1.409 ( -1.999 4.092 -4.004) 6.064 1.409 ( 1.999 4.092 4.004) 6.064 1.494 ( -0.479 2.949 -1.981) 3.585 1.494 ( 0.479 2.949 1.981) 3.585 1.589 ( 0.460 1.367 -3.513) 3.798 1.589 ( -0.460 1.367 3.513) 3.798 1.643 ( -1.341 2.134 -4.482) 5.142 1.643 ( 1.341 2.134 4.482) 5.142 1.669 ( -2.301 -0.332 -2.728) 3.584 1.669 ( 2.301 -0.332 2.728) 3.584 1.769 ( -0.483 5.008 -2.468) 5.604 1.769 ( 0.483 5.008 2.468) 5.604 1.856 ( 1.470 -0.156 -5.161) 5.368 1.856 ( -1.470 -0.156 5.161) 5.368 1.926 ( 0.057 1.231 -1.251) 1.756 1.926 ( -0.057 1.231 1.251) 1.756 2.029 ( -0.451 4.310 -0.471) 4.359 2.029 ( 0.451 4.310 0.471) 4.359 2.298 ( -3.796 3.792 -0.670) 5.408 2.298 ( 3.796 3.792 0.670) 5.408 2.475 ( -2.194 -1.208 -1.751) 3.056 2.475 ( 2.194 -1.208 1.751) 3.056 2.530 ( 2.249 -2.830 -3.504) 5.035 2.530 ( -2.249 -2.830 3.504) 5.035 2.847 ( -0.365 2.904 -1.190) 3.160 2.847 ( 0.365 2.904 1.190) 3.160 2.943 ( -1.079 3.572 -1.385) 3.980 2.943 ( 1.079 3.572 1.385) 3.980 3.349 ( 1.290 -1.794 -1.430) 2.632 3.349 ( -1.290 -1.794 1.430) 2.632 3.420 ( -0.972 -0.292 -1.553) 1.856 3.420 ( 0.972 -0.292 1.553) 1.856 3.496 ( -1.992 -1.292 -1.165) 2.645 3.496 ( 1.992 -1.292 1.165) 2.645 3.617 ( 1.791 -3.030 -1.594) 3.864 3.617 ( -1.791 -3.030 1.594) 3.864 3.640 ( 0.277 -2.411 -0.861) 2.575 3.640 ( -0.277 -2.411 0.861) 2.575 3.798 ( -1.136 -4.191 -0.738) 4.405 3.798 ( 1.136 -4.191 0.738) 4.405 4.189 ( -0.363 0.658 -0.816) 1.110 4.189 ( 0.363 0.658 0.816) 1.110 4.421 ( 1.312 -2.963 -7.156) 7.856 4.421 ( -1.312 -2.963 7.156) 7.856 7.539 ( -0.458 0.114 -0.045) 0.474 7.539 ( 0.458 0.114 0.045) 0.474 7.567 ( 0.553 0.099 -0.275) 0.625 7.567 ( -0.553 0.099 0.275) 0.625 7.785 ( -0.207 0.841 -0.011) 0.866 7.785 ( 0.207 0.841 0.011) 0.866 7.860 ( -0.243 0.628 -0.318) 0.744 7.860 ( 0.243 0.628 0.318) 0.744 12.911 ( -0.603 0.182 -0.328) 0.711 12.911 ( 0.603 0.182 0.328) 0.711 12.951 ( -0.635 0.054 -0.300) 0.705 12.951 ( 0.635 0.054 0.300) 0.705 13.983 ( -0.035 -0.128 -0.280) 0.310 13.983 ( 0.035 -0.128 0.280) 0.310 13.990 ( 0.141 -0.038 -0.152) 0.211 13.990 ( -0.141 -0.038 0.152) 0.211 23.498 ( -1.235 2.249 -0.290) 2.582 23.498 ( 1.235 2.249 0.290) 2.582 23.693 ( 4.102 0.250 -2.654) 4.892 23.693 ( -4.102 0.250 2.654) 4.892 23.965 ( -4.540 -3.224 -0.301) 5.576 23.965 ( 4.540 -3.224 0.301) 5.576 24.068 ( -1.852 -5.453 -2.026) 6.105 24.068 ( 1.852 -5.453 2.026) 6.105 ======================= Grid point 104 (48/55) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -3.534 8.565 -0.717) 9.293 0.719 ( 2.373 7.399 1.118) 7.850 0.848 ( -1.595 2.229 2.259) 3.552 0.868 ( 2.193 4.979 -0.107) 5.442 0.888 ( 1.776 5.593 2.201) 6.268 0.937 ( 1.412 -0.702 -1.848) 2.429 1.069 ( -3.961 4.655 0.338) 6.122 1.098 ( 1.530 0.221 -1.130) 1.915 1.114 ( 0.713 2.654 -1.549) 3.154 1.152 ( -2.374 1.725 -0.741) 3.027 1.215 ( 0.359 1.528 1.462) 2.145 1.242 ( -0.537 7.890 -2.783) 8.384 1.269 ( 1.469 1.641 0.946) 2.397 1.315 ( -0.125 1.245 -1.245) 1.765 1.339 ( -0.106 1.686 0.394) 1.735 1.349 ( 0.342 -0.886 1.899) 2.123 1.398 ( -0.032 2.070 -1.395) 2.496 1.466 ( -0.759 1.738 -0.203) 1.907 1.494 ( 3.222 1.251 3.815) 5.148 1.520 ( 0.441 0.195 0.313) 0.575 1.562 ( -2.367 2.164 1.026) 3.367 1.584 ( -1.494 1.497 -3.226) 3.858 1.618 ( 2.968 3.089 -7.619) 8.741 1.637 ( 0.173 1.357 2.007) 2.429 1.705 ( 2.115 3.530 3.191) 5.207 1.723 ( 1.656 1.440 0.076) 2.195 1.725 ( -2.103 1.200 -0.456) 2.464 1.766 ( -2.165 3.163 -1.596) 4.152 1.805 ( -2.606 1.529 -0.230) 3.031 1.853 ( -1.316 1.981 -0.764) 2.498 1.885 ( -1.986 0.023 5.802) 6.132 1.965 ( 0.280 1.514 3.485) 3.810 2.026 ( 0.439 5.353 -0.958) 5.456 2.061 ( 3.029 5.277 0.212) 6.088 2.191 ( -5.860 5.914 -0.305) 8.331 2.341 ( -0.347 3.986 -2.907) 4.945 2.429 ( -0.178 -1.735 -1.386) 2.228 2.472 ( -1.815 -0.450 3.017) 3.550 2.557 ( 2.061 -2.507 1.580) 3.610 2.588 ( 3.392 -5.095 -2.708) 6.693 2.823 ( -0.766 2.622 0.360) 2.755 2.868 ( 0.475 3.269 -0.078) 3.304 2.919 ( -0.176 3.506 -0.387) 3.531 2.986 ( 1.894 1.461 1.478) 2.812 3.311 ( -3.144 -1.292 0.301) 3.413 3.328 ( -2.047 -1.112 0.193) 2.337 3.417 ( 0.576 -0.350 -0.415) 0.792 3.441 ( 0.563 -1.084 0.214) 1.241 3.463 ( -0.200 -1.257 -0.860) 1.536 3.523 ( -0.114 -0.716 1.163) 1.371 3.610 ( -2.089 -2.153 -0.345) 3.020 3.616 ( -1.298 -0.777 -1.646) 2.235 3.648 ( 3.452 -4.307 2.306) 5.982 3.690 ( 4.774 -2.757 -1.917) 5.837 3.787 ( 1.077 -3.185 1.418) 3.649 3.830 ( 1.061 -5.771 -1.358) 6.023 4.183 ( 0.237 0.562 -0.289) 0.675 4.206 ( 1.025 0.529 0.652) 1.325 4.357 ( -4.419 -2.080 -0.969) 4.979 4.404 ( -3.112 -2.225 0.453) 3.852 7.527 ( -0.123 -0.055 0.038) 0.140 7.552 ( -0.052 -0.092 -0.430) 0.443 7.565 ( 0.519 0.316 0.417) 0.737 7.578 ( 0.767 -0.043 -0.720) 1.053 7.786 ( 0.269 0.846 0.294) 0.935 7.796 ( 0.751 0.876 0.102) 1.158 7.843 ( -1.103 0.656 -0.064) 1.285 7.859 ( -0.569 0.903 -0.063) 1.069 12.902 ( -0.201 0.184 -0.062) 0.279 12.924 ( 0.355 0.167 0.234) 0.456 12.936 ( -0.510 0.099 -0.257) 0.580 12.959 ( 0.123 0.008 -0.158) 0.201 13.984 ( 0.200 -0.078 -0.253) 0.332 13.987 ( 0.229 -0.136 0.270) 0.379 13.989 ( -0.023 -0.023 0.154) 0.157 13.993 ( 0.203 -0.066 -0.173) 0.275 23.453 ( -2.310 3.260 -0.550) 4.033 23.506 ( -0.929 2.134 -0.593) 2.401 23.638 ( -2.040 1.015 1.530) 2.745 23.716 ( -2.864 -2.242 -0.865) 3.739 23.849 ( -1.285 -1.153 -0.042) 1.727 23.951 ( -2.872 -2.576 0.850) 3.951 24.132 ( 5.551 -4.943 0.953) 7.493 24.209 ( 7.132 -8.581 -0.185) 11.159 ======================= Grid point 105 (49/55) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 4.604 10.101 0.491) 11.112 0.652 ( -7.267 9.735 -1.931) 12.301 0.867 ( 2.338 3.163 0.921) 4.040 0.913 ( -0.983 2.068 -0.147) 2.294 0.927 ( 1.674 0.892 4.573) 4.951 0.957 ( 1.737 1.373 -3.614) 4.239 1.014 ( -0.628 4.710 -0.556) 4.784 1.052 ( -3.709 2.481 1.788) 4.807 1.151 ( 2.302 2.759 -1.069) 3.749 1.173 ( 1.593 3.233 -1.070) 3.760 1.221 ( 0.525 2.509 2.835) 3.822 1.249 ( 0.605 4.519 -2.882) 5.394 1.294 ( 1.263 1.465 0.673) 2.048 1.319 ( -0.743 5.151 0.161) 5.207 1.335 ( 1.309 -1.059 -0.471) 1.749 1.363 ( -1.737 1.222 1.375) 2.530 1.367 ( 1.474 0.404 0.678) 1.672 1.460 ( -4.329 -0.374 -1.412) 4.568 1.479 ( 0.500 -1.358 0.946) 1.729 1.522 ( -2.495 -0.478 -1.547) 2.975 1.552 ( 2.499 2.002 0.918) 3.331 1.583 ( 1.502 1.241 1.475) 2.444 1.622 ( -1.087 4.263 -0.430) 4.421 1.667 ( -2.540 1.529 -4.233) 5.168 1.681 ( 3.005 3.359 -4.306) 6.233 1.690 ( -1.173 0.646 1.588) 2.078 1.724 ( -0.054 1.813 0.515) 1.886 1.757 ( -2.006 4.698 -0.096) 5.110 1.799 ( 1.457 2.105 4.838) 5.473 1.834 ( -0.358 1.609 -3.982) 4.310 1.897 ( 1.881 0.410 4.485) 4.881 1.961 ( -2.299 1.127 0.399) 2.591 2.040 ( 1.589 5.148 -1.624) 5.627 2.079 ( -3.669 5.450 2.030) 6.877 2.161 ( 4.313 7.568 4.887) 9.988 2.274 ( -4.119 6.320 -6.082) 9.690 2.440 ( 1.439 -0.913 -2.235) 2.811 2.455 ( -1.324 -0.458 2.767) 3.101 2.595 ( 1.192 -4.304 1.533) 4.722 2.612 ( 0.288 -5.219 -1.730) 5.506 2.827 ( 0.833 2.770 0.765) 2.992 2.854 ( -1.358 3.671 -0.791) 3.993 2.948 ( 2.802 1.531 0.356) 3.212 2.999 ( -1.544 0.363 0.389) 1.633 3.269 ( -0.070 0.133 -1.266) 1.275 3.291 ( -2.272 -0.647 1.386) 2.739 3.422 ( 0.330 -1.648 0.258) 1.700 3.435 ( -0.622 -2.105 -0.979) 2.404 3.482 ( 1.660 0.168 0.305) 1.696 3.515 ( -1.423 -0.290 0.653) 1.593 3.571 ( -0.454 -0.325 -0.412) 0.694 3.586 ( -1.371 -0.841 -0.591) 1.713 3.736 ( 3.709 -5.349 2.238) 6.883 3.764 ( 2.543 -4.212 -0.908) 5.003 3.815 ( 0.192 -3.128 1.864) 3.646 3.824 ( -0.209 -5.528 -3.068) 6.326 4.201 ( 1.771 0.110 0.017) 1.775 4.232 ( 0.464 -0.108 0.396) 0.619 4.280 ( -1.631 -0.441 -0.413) 1.739 4.327 ( -4.353 -0.637 -0.060) 4.400 7.532 ( 0.483 -0.196 0.058) 0.524 7.543 ( -0.545 -0.098 -0.176) 0.581 7.578 ( 0.447 0.126 0.740) 0.874 7.584 ( 0.218 -0.035 -1.011) 1.035 7.796 ( 0.584 0.807 0.569) 1.147 7.808 ( 0.060 0.814 -0.446) 0.930 7.827 ( -0.033 0.965 0.327) 1.019 7.842 ( -0.983 1.120 -0.294) 1.519 12.904 ( 0.315 0.197 0.260) 0.454 12.915 ( -0.645 0.196 -0.454) 0.813 12.943 ( 0.588 0.032 0.551) 0.807 12.955 ( -0.397 0.000 -0.470) 0.615 13.987 ( 0.214 -0.025 -0.208) 0.299 13.989 ( -0.071 0.000 0.172) 0.186 13.993 ( 0.176 -0.133 0.242) 0.327 13.995 ( 0.053 -0.099 -0.207) 0.236 23.431 ( 0.534 3.201 -0.304) 3.260 23.466 ( -2.560 2.416 -0.389) 3.542 23.624 ( -0.129 0.496 0.687) 0.857 23.645 ( -2.664 -0.458 0.557) 2.760 23.874 ( 2.434 -2.177 -1.846) 3.751 23.910 ( -2.119 -2.568 1.293) 3.572 24.234 ( 4.108 -6.393 1.515) 7.748 24.279 ( 0.462 -8.333 -0.949) 8.400 ======================= Grid point 108 (50/55) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -4.624 7.170 -0.674) 8.558 0.766 ( 4.624 7.170 0.674) 8.558 0.909 ( -0.069 1.205 -0.997) 1.566 0.909 ( 0.069 1.205 0.997) 1.566 0.955 ( 1.452 2.767 -4.019) 5.091 0.955 ( -1.452 2.767 4.019) 5.091 1.105 ( 0.104 1.998 -0.931) 2.206 1.105 ( -0.104 1.998 0.931) 2.206 1.182 ( -3.010 -0.251 -0.833) 3.133 1.182 ( 3.010 -0.251 0.833) 3.133 1.257 ( -1.190 2.028 -1.239) 2.658 1.257 ( 1.190 2.028 1.239) 2.658 1.309 ( 0.336 -1.035 -1.627) 1.957 1.309 ( -0.336 -1.035 1.627) 1.957 1.369 ( 1.198 1.922 -1.048) 2.496 1.369 ( -1.198 1.922 1.048) 2.496 1.445 ( -1.344 -0.315 -2.658) 2.996 1.445 ( 1.344 -0.315 2.658) 2.996 1.505 ( -1.669 -1.877 -1.288) 2.823 1.505 ( 1.669 -1.877 1.288) 2.823 1.605 ( -0.034 0.816 -3.139) 3.244 1.605 ( 0.034 0.816 3.139) 3.244 1.654 ( -0.865 -0.041 -0.578) 1.041 1.654 ( 0.865 -0.041 0.578) 1.041 1.735 ( -0.459 4.289 -3.425) 5.508 1.735 ( 0.459 4.289 3.425) 5.508 1.826 ( -1.088 1.316 -1.284) 2.137 1.826 ( 1.088 1.316 1.284) 2.137 1.855 ( 0.651 -0.176 -6.816) 6.849 1.855 ( -0.651 -0.176 6.816) 6.849 1.936 ( -0.633 0.312 -2.328) 2.432 1.936 ( 0.633 0.312 2.328) 2.432 2.155 ( -1.520 7.137 -2.938) 7.866 2.155 ( 1.520 7.137 2.938) 7.866 2.329 ( 1.235 -0.435 -3.050) 3.320 2.329 ( -1.235 -0.435 3.050) 3.320 2.458 ( -0.373 -1.366 -0.218) 1.433 2.458 ( 0.373 -1.366 0.218) 1.433 2.501 ( 0.129 0.457 -0.419) 0.634 2.501 ( -0.129 0.457 0.419) 0.634 2.909 ( 0.936 3.149 -0.437) 3.314 2.909 ( -0.936 3.149 0.437) 3.314 3.016 ( 0.204 3.701 -1.368) 3.951 3.016 ( -0.204 3.701 1.368) 3.951 3.330 ( -0.541 -0.151 -0.293) 0.634 3.330 ( 0.541 -0.151 0.293) 0.634 3.402 ( 0.945 -1.643 -1.492) 2.413 3.402 ( -0.945 -1.643 1.492) 2.413 3.471 ( -1.533 -0.970 -0.809) 1.987 3.471 ( 1.533 -0.970 0.809) 1.987 3.559 ( 1.218 -2.595 -0.935) 3.015 3.559 ( -1.218 -2.595 0.935) 3.015 3.608 ( 0.011 -0.976 -1.449) 1.747 3.608 ( -0.011 -0.976 1.449) 1.747 3.738 ( 0.983 -2.177 -1.463) 2.801 3.738 ( -0.983 -2.177 1.463) 2.801 4.211 ( -0.232 1.775 -1.128) 2.116 4.211 ( 0.232 1.775 1.128) 2.116 4.345 ( 0.281 -4.611 -4.811) 6.670 4.345 ( -0.281 -4.611 4.811) 6.670 7.542 ( -0.053 0.212 -0.107) 0.244 7.542 ( 0.053 0.212 0.107) 0.244 7.567 ( 0.256 -0.025 -0.119) 0.284 7.567 ( -0.256 -0.025 0.119) 0.284 7.804 ( -0.214 0.921 0.003) 0.945 7.804 ( 0.214 0.921 -0.003) 0.945 7.863 ( -0.213 -0.131 -0.133) 0.283 7.863 ( 0.213 -0.131 0.133) 0.283 12.917 ( -0.502 0.401 -0.228) 0.682 12.917 ( 0.502 0.401 0.228) 0.682 12.947 ( -0.490 -0.363 -0.272) 0.668 12.947 ( 0.490 -0.363 0.272) 0.668 13.981 ( -0.022 -0.096 -0.147) 0.177 13.981 ( 0.022 -0.096 0.147) 0.177 13.990 ( 0.064 -0.031 -0.062) 0.095 13.990 ( -0.064 -0.031 0.062) 0.095 23.531 ( 0.637 1.158 -0.525) 1.422 23.531 ( -0.637 1.158 0.525) 1.422 23.690 ( 1.011 -0.424 -1.329) 1.723 23.690 ( -1.011 -0.424 1.329) 1.723 23.922 ( -5.980 -1.088 0.115) 6.080 23.922 ( 5.980 -1.088 -0.115) 6.080 23.978 ( -3.795 -3.821 -0.862) 5.454 23.978 ( 3.795 -3.821 0.862) 5.454 ======================= Grid point 110 (51/55) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -2.267 9.207 -0.339) 9.488 0.844 ( 2.649 4.344 0.692) 5.135 0.888 ( -1.617 2.164 0.647) 2.778 0.916 ( 0.318 0.568 0.358) 0.743 0.950 ( -0.301 2.409 2.585) 3.546 0.986 ( 2.648 2.715 -3.203) 4.964 1.087 ( -0.010 -0.953 0.658) 1.158 1.123 ( -2.903 0.255 0.531) 2.962 1.167 ( 4.054 3.127 -1.458) 5.323 1.194 ( -4.056 3.454 -0.676) 5.370 1.246 ( 2.364 2.308 1.903) 3.812 1.277 ( 1.109 -1.635 0.079) 1.978 1.299 ( -1.676 -0.533 0.797) 1.931 1.323 ( 1.264 0.166 0.188) 1.289 1.348 ( -0.909 1.022 0.704) 1.538 1.384 ( 1.031 1.789 -1.788) 2.731 1.429 ( 0.177 0.676 -1.020) 1.236 1.460 ( -2.388 -1.335 -1.412) 3.078 1.488 ( 1.259 -1.258 2.514) 3.080 1.524 ( -0.396 2.076 0.647) 2.210 1.587 ( -0.818 -0.631 -0.428) 1.118 1.613 ( 0.112 -1.628 0.650) 1.756 1.621 ( -1.593 1.188 -0.765) 2.130 1.677 ( 0.857 0.320 -2.907) 3.048 1.711 ( -0.227 0.754 0.433) 0.898 1.763 ( 0.504 -0.353 -2.764) 2.832 1.786 ( -2.812 2.295 0.248) 3.638 1.802 ( 0.240 4.403 1.747) 4.743 1.855 ( -0.938 -0.232 3.223) 3.365 1.878 ( 0.757 1.342 -0.483) 1.615 1.903 ( -1.089 3.565 -2.143) 4.299 1.974 ( 1.305 0.094 0.878) 1.576 2.128 ( 0.183 5.724 -1.143) 5.840 2.206 ( 2.078 5.879 3.612) 7.207 2.276 ( -4.135 1.928 1.638) 4.848 2.358 ( 0.385 -2.472 -1.011) 2.699 2.417 ( 0.758 0.911 -1.778) 2.137 2.468 ( -1.058 -0.532 1.123) 1.632 2.520 ( 2.546 -0.825 -1.527) 3.082 2.535 ( 1.115 0.399 -0.378) 1.244 2.889 ( -0.886 3.475 0.422) 3.611 2.916 ( 0.337 1.945 -0.676) 2.086 2.998 ( -1.151 3.964 -0.316) 4.140 3.025 ( 0.031 2.388 0.634) 2.471 3.305 ( -1.743 0.756 1.029) 2.160 3.323 ( -1.078 0.726 -0.347) 1.345 3.385 ( -0.813 -2.429 0.061) 2.562 3.404 ( -0.227 -2.438 -1.218) 2.735 3.465 ( 0.948 0.605 1.395) 1.793 3.507 ( 0.681 -1.119 1.022) 1.662 3.560 ( 0.300 -2.368 0.500) 2.439 3.583 ( 1.157 -2.282 1.009) 2.750 3.611 ( 1.434 0.093 -2.802) 3.149 3.642 ( 2.913 -1.567 0.036) 3.308 3.729 ( -0.174 -3.041 1.975) 3.631 3.741 ( 0.051 -3.451 -1.949) 3.963 4.200 ( -0.175 1.341 -0.393) 1.408 4.224 ( 0.522 1.464 0.529) 1.642 4.299 ( -2.524 -3.462 -1.946) 4.706 4.343 ( -1.840 -3.898 1.657) 4.618 7.533 ( -0.153 0.585 -0.008) 0.605 7.551 ( 0.108 -0.035 -0.431) 0.445 7.568 ( 0.314 0.032 0.286) 0.426 7.573 ( 0.437 -0.349 -0.291) 0.630 7.804 ( 0.222 0.926 0.142) 0.963 7.813 ( 0.620 0.684 -0.015) 0.923 7.851 ( -0.769 0.308 0.087) 0.833 7.865 ( -0.268 -0.172 -0.059) 0.324 12.910 ( -0.186 0.569 -0.015) 0.599 12.929 ( 0.515 0.143 0.316) 0.621 12.934 ( -0.650 -0.080 -0.413) 0.774 12.953 ( 0.059 -0.555 -0.036) 0.560 13.983 ( 0.231 -0.039 -0.121) 0.264 13.985 ( 0.253 -0.132 0.148) 0.321 13.989 ( 0.026 0.021 0.053) 0.062 13.992 ( 0.145 -0.083 -0.080) 0.185 23.505 ( -1.637 2.117 0.008) 2.676 23.532 ( -0.829 0.656 -0.288) 1.096 23.654 ( -1.943 0.564 0.975) 2.246 23.680 ( -2.367 -1.454 -0.386) 2.805 23.836 ( -1.475 0.028 -0.412) 1.532 23.900 ( -2.722 -2.679 -0.238) 3.826 24.050 ( 5.317 -3.158 0.405) 6.197 24.080 ( 5.423 -4.737 0.236) 7.204 ======================= Grid point 111 (52/55) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 4.627 9.570 0.679) 10.652 0.819 ( -4.886 6.768 -0.562) 8.366 0.891 ( 1.010 -0.237 0.773) 1.294 0.911 ( -0.753 -0.568 -0.634) 1.137 0.979 ( 2.088 3.784 2.430) 4.959 1.014 ( 0.763 2.932 -2.582) 3.981 1.069 ( -0.752 1.201 -0.504) 1.504 1.097 ( -2.987 2.611 0.875) 4.062 1.150 ( 2.444 -2.269 1.653) 3.722 1.227 ( 0.039 1.189 -0.733) 1.398 1.238 ( -1.250 -1.972 -2.291) 3.271 1.258 ( -0.812 1.468 0.974) 1.940 1.326 ( 1.177 0.949 1.758) 2.318 1.351 ( 1.629 -0.770 0.755) 1.953 1.351 ( 0.406 1.220 -0.675) 1.452 1.388 ( -2.240 0.945 -0.975) 2.620 1.419 ( 2.586 2.701 -1.374) 3.984 1.447 ( 1.552 0.178 1.496) 2.163 1.476 ( -2.940 2.536 -0.055) 3.884 1.503 ( -2.499 -0.318 0.641) 2.599 1.583 ( 0.581 0.354 1.069) 1.267 1.599 ( -0.231 0.537 -0.443) 0.734 1.636 ( 1.389 -3.554 1.861) 4.245 1.677 ( -2.013 -2.295 -0.194) 3.059 1.685 ( 1.399 1.521 -4.886) 5.305 1.716 ( -2.558 1.816 -1.280) 3.388 1.802 ( 1.467 0.546 1.014) 1.865 1.820 ( -0.351 0.866 1.414) 1.695 1.856 ( 0.746 2.939 -0.424) 3.061 1.866 ( -0.674 5.268 0.149) 5.313 1.913 ( 2.179 1.390 0.626) 2.659 1.969 ( -2.286 0.055 -0.332) 2.311 2.144 ( 1.734 5.164 -1.144) 5.566 2.187 ( -3.445 4.231 0.500) 5.479 2.282 ( 2.598 3.167 4.820) 6.325 2.340 ( -1.522 -0.349 -2.397) 2.861 2.446 ( 2.160 2.183 -2.256) 3.811 2.462 ( -0.548 1.000 1.709) 2.055 2.534 ( -0.006 -1.446 0.011) 1.446 2.542 ( -0.154 -1.201 -1.062) 1.610 2.890 ( 0.792 3.139 0.786) 3.331 2.914 ( -0.784 2.081 -0.665) 2.321 2.988 ( 0.881 2.552 -0.570) 2.759 3.015 ( -1.448 1.233 0.564) 1.984 3.286 ( -0.341 1.718 0.818) 1.933 3.299 ( -1.135 1.423 -0.418) 1.867 3.379 ( 0.151 -2.542 0.449) 2.586 3.391 ( -0.562 -2.487 -1.221) 2.827 3.492 ( 1.245 0.665 1.205) 1.855 3.514 ( -0.436 0.078 0.519) 0.682 3.561 ( -0.065 -0.676 0.430) 0.804 3.574 ( -1.155 -0.519 -1.078) 1.663 3.655 ( 2.716 -2.282 0.656) 3.608 3.688 ( 0.376 -2.981 -0.031) 3.004 3.733 ( 1.475 -4.407 -4.158) 6.235 3.744 ( -0.433 -4.046 3.205) 5.179 4.205 ( 0.798 0.450 0.026) 0.917 4.227 ( -0.907 -0.279 -0.292) 0.993 4.264 ( 0.483 -0.904 -0.284) 1.063 4.300 ( -2.717 -2.007 0.487) 3.413 7.536 ( 0.397 0.556 0.016) 0.683 7.545 ( -0.435 0.299 -0.208) 0.567 7.576 ( 0.234 -0.304 0.505) 0.634 7.579 ( 0.222 -0.518 -0.565) 0.798 7.812 ( 0.483 0.754 0.254) 0.931 7.820 ( -0.049 0.417 -0.279) 0.504 7.843 ( 0.138 0.655 0.271) 0.722 7.855 ( -0.701 0.185 -0.162) 0.743 12.911 ( 0.259 0.525 0.246) 0.634 12.921 ( -0.552 0.333 -0.411) 0.764 12.940 ( 0.488 -0.281 0.363) 0.669 12.950 ( -0.351 -0.505 -0.278) 0.675 13.987 ( 0.229 0.011 -0.083) 0.244 13.990 ( -0.008 -0.005 0.063) 0.064 13.990 ( 0.175 -0.091 0.131) 0.237 13.993 ( 0.003 -0.115 -0.111) 0.160 23.484 ( -0.121 2.114 -0.521) 2.180 23.501 ( -1.902 1.159 0.244) 2.241 23.634 ( -0.644 0.464 0.850) 1.163 23.639 ( -1.159 -0.120 -0.093) 1.169 23.838 ( 1.050 -1.426 -0.628) 1.879 23.861 ( -1.538 -2.369 -0.053) 2.825 24.131 ( 2.714 -3.924 0.852) 4.847 24.148 ( 1.426 -4.986 -0.481) 5.209 ======================= Grid point 114 (53/55) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.000 0.000 -0.000) 0.000 0.848 ( -0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 1.134 ( -0.000 -0.000 0.000) 0.000 1.134 ( -0.000 0.000 0.000) 0.000 1.190 ( -0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.269 ( -0.000 0.000 0.000) 0.000 1.269 ( -0.000 0.000 0.000) 0.000 1.302 ( -0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 -0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.424 ( -0.000 0.000 0.000) 0.000 1.424 ( -0.000 0.000 0.000) 0.000 1.472 ( -0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.626 ( -0.000 0.000 -0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.643 ( -0.000 -0.000 -0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.844 ( -0.000 0.000 -0.000) 0.000 1.844 ( -0.000 0.000 0.000) 0.000 1.854 ( -0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 -0.000) 0.000 1.938 ( -0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 -0.000 -0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.446 ( -0.000 0.000 0.000) 0.000 2.446 ( -0.000 0.000 0.000) 0.000 2.505 ( -0.000 0.000 0.000) 0.000 2.505 ( 0.000 -0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.372 ( -0.000 -0.000 0.000) 0.000 3.372 ( -0.000 -0.000 0.000) 0.000 3.463 ( -0.000 -0.000 0.000) 0.000 3.463 ( -0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 -0.000) 0.000 3.533 ( -0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 4.259 ( -0.000 -0.000 0.000) 0.000 4.259 ( -0.000 0.000 0.000) 0.000 4.266 ( 0.000 -0.000 -0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 7.545 ( 0.000 0.000 0.000) 0.000 7.545 ( -0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.814 ( -0.000 0.000 0.000) 0.000 7.814 ( 0.000 0.000 0.000) 0.000 7.861 ( -0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 12.923 ( 0.000 0.000 0.000) 0.000 12.923 ( 0.000 0.000 0.000) 0.000 12.942 ( 0.000 0.000 0.000) 0.000 12.942 ( 0.000 0.000 0.000) 0.000 13.980 ( 0.000 0.000 -0.000) 0.000 13.980 ( -0.000 0.000 0.000) 0.000 13.989 ( 0.000 0.000 0.000) 0.000 13.989 ( 0.000 0.000 0.000) 0.000 23.542 ( -0.000 0.000 0.000) 0.000 23.542 ( -0.000 0.000 0.000) 0.000 23.684 ( -0.000 0.000 -0.000) 0.000 23.684 ( 0.000 0.000 0.000) 0.000 23.924 ( -0.000 0.000 -0.000) 0.000 23.924 ( -0.000 0.000 -0.000) 0.000 23.928 ( 0.000 -0.000 0.000) 0.000 23.928 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 118 (54/55) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -0.496 -5.151 -0.298) 5.184 0.833 ( -0.496 5.151 -0.298) 5.184 0.924 ( -0.630 -0.564 -0.166) 0.861 0.924 ( -0.630 0.564 -0.166) 0.861 0.982 ( 1.904 -0.982 0.722) 2.261 0.982 ( 1.904 0.982 0.722) 2.261 1.101 ( -1.790 -1.849 0.034) 2.574 1.101 ( -1.790 1.849 0.034) 2.574 1.226 ( 2.124 -2.802 -0.707) 3.587 1.226 ( 2.124 2.802 -0.707) 3.587 1.260 ( -2.446 -2.756 0.193) 3.690 1.260 ( -2.446 2.756 0.193) 3.690 1.304 ( 1.183 -1.842 1.378) 2.587 1.304 ( 1.183 1.842 1.378) 2.587 1.381 ( -0.774 -2.035 -0.469) 2.227 1.381 ( -0.774 2.035 -0.469) 2.227 1.440 ( 0.860 -1.194 -0.239) 1.491 1.440 ( 0.860 1.194 -0.239) 1.491 1.502 ( 2.117 -3.409 0.964) 4.127 1.502 ( 2.117 3.409 0.964) 4.127 1.595 ( -2.062 -1.912 -1.335) 3.114 1.595 ( -2.062 1.912 -1.335) 3.114 1.646 ( -0.675 -1.839 1.060) 2.228 1.646 ( -0.675 1.839 1.060) 2.228 1.739 ( -1.015 -1.716 -3.256) 3.818 1.739 ( -1.015 1.716 -3.256) 3.818 1.818 ( -2.782 -1.504 3.182) 4.486 1.818 ( -2.782 1.504 3.182) 4.486 1.884 ( 2.441 -1.697 -0.542) 3.021 1.884 ( 2.441 1.697 -0.542) 3.022 1.960 ( 0.887 -1.813 -0.318) 2.043 1.960 ( 0.887 1.813 -0.318) 2.043 2.228 ( -0.479 -3.489 -1.757) 3.936 2.228 ( -0.479 3.489 -1.757) 3.936 2.299 ( -1.170 -2.230 2.949) 3.878 2.299 ( -1.170 2.230 2.949) 3.878 2.447 ( 0.918 -1.384 -0.715) 1.808 2.447 ( 0.918 1.384 -0.715) 1.808 2.535 ( 1.654 -0.994 -0.511) 1.997 2.535 ( 1.654 0.994 -0.511) 1.997 2.932 ( -0.650 -0.702 -0.496) 1.078 2.932 ( -0.650 0.702 -0.496) 1.078 3.048 ( -1.139 -0.752 0.348) 1.409 3.048 ( -1.139 0.752 0.348) 1.409 3.336 ( -0.453 -2.048 0.081) 2.099 3.336 ( -0.453 2.048 0.081) 2.099 3.357 ( -0.967 -2.143 0.077) 2.353 3.357 ( -0.967 2.143 0.077) 2.353 3.479 ( 1.156 -1.310 1.110) 2.070 3.479 ( 1.156 1.310 1.110) 2.070 3.550 ( 1.222 -1.012 0.276) 1.610 3.550 ( 1.222 1.012 0.276) 1.610 3.624 ( 2.531 -1.136 -1.382) 3.099 3.624 ( 2.531 1.136 -1.382) 3.099 3.699 ( -1.563 -0.834 0.302) 1.797 3.699 ( -1.563 0.834 0.302) 1.797 4.236 ( -1.145 -2.369 -1.031) 2.826 4.236 ( -1.145 2.369 -1.031) 2.826 4.271 ( -0.318 -3.074 0.936) 3.229 4.271 ( -0.318 3.074 0.936) 3.229 7.546 ( 0.150 -0.584 -0.249) 0.653 7.546 ( 0.150 0.584 -0.249) 0.653 7.568 ( 0.132 -0.127 0.087) 0.203 7.568 ( 0.132 0.127 0.087) 0.203 7.817 ( 0.275 -0.307 -0.027) 0.413 7.817 ( 0.275 0.307 -0.027) 0.413 7.858 ( -0.298 -0.446 0.083) 0.542 7.858 ( -0.298 0.446 0.083) 0.542 12.922 ( -0.070 -0.617 0.009) 0.621 12.922 ( -0.070 0.617 0.009) 0.621 12.941 ( -0.067 -0.615 -0.059) 0.621 12.941 ( -0.067 0.615 -0.059) 0.621 13.983 ( 0.252 -0.051 0.013) 0.258 13.983 ( 0.252 0.051 0.013) 0.258 13.990 ( 0.085 -0.061 -0.013) 0.105 13.990 ( 0.085 0.061 -0.013) 0.105 23.532 ( -1.189 -0.691 0.408) 1.434 23.532 ( -1.189 0.691 0.408) 1.434 23.662 ( -1.650 -0.471 -0.400) 1.762 23.662 ( -1.650 0.471 -0.400) 1.762 23.855 ( -2.265 -1.871 -0.391) 2.963 23.855 ( -2.265 1.871 -0.391) 2.963 24.027 ( 4.881 -0.850 0.454) 4.976 24.027 ( 4.881 0.850 0.454) 4.976 ======================= Grid point 120 (55/55) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 2.199 -4.502 0.006) 5.010 0.850 ( 2.199 4.502 0.006) 5.010 0.897 ( -1.982 -1.744 -0.063) 2.641 0.897 ( -1.982 1.744 -0.063) 2.641 1.034 ( 2.343 -1.456 -0.067) 2.760 1.034 ( 2.343 1.456 -0.067) 2.760 1.090 ( 1.071 -1.456 1.313) 2.234 1.090 ( 1.071 1.456 1.313) 2.234 1.174 ( -5.092 -3.584 -1.040) 6.313 1.174 ( -5.092 3.584 -1.040) 6.313 1.252 ( 0.663 -1.189 -0.704) 1.532 1.252 ( 0.663 1.189 -0.704) 1.532 1.338 ( 0.769 -0.392 2.029) 2.205 1.338 ( 0.769 0.392 2.029) 2.205 1.377 ( -0.091 -1.072 0.012) 1.076 1.377 ( -0.091 1.072 0.012) 1.076 1.462 ( 2.286 -0.378 -0.510) 2.372 1.462 ( 2.286 0.378 -0.510) 2.372 1.513 ( -1.780 -1.503 -1.674) 2.869 1.513 ( -1.780 1.503 -1.674) 2.869 1.573 ( 0.729 -0.520 1.482) 1.732 1.573 ( 0.729 0.520 1.482) 1.732 1.626 ( -1.803 -2.234 0.853) 2.995 1.626 ( -1.803 2.234 0.853) 2.995 1.720 ( 0.407 -1.535 -2.981) 3.378 1.720 ( 0.407 1.535 -2.981) 3.378 1.798 ( -0.695 -0.928 2.227) 2.511 1.798 ( -0.695 0.928 2.227) 2.511 1.918 ( 1.388 -1.447 -0.589) 2.090 1.918 ( 1.388 1.447 -0.589) 2.090 1.948 ( -1.362 -2.637 -0.440) 3.001 1.948 ( -1.362 2.637 -0.440) 3.001 2.213 ( -0.150 -1.532 -0.648) 1.670 2.213 ( -0.150 1.532 -0.648) 1.670 2.309 ( 0.382 -1.455 1.690) 2.263 2.309 ( 0.382 1.455 1.690) 2.263 2.476 ( 1.825 -0.040 0.474) 1.886 2.476 ( 1.825 0.040 0.474) 1.886 2.535 ( -1.056 -0.631 -1.254) 1.756 2.535 ( -1.056 0.631 -1.254) 1.756 2.928 ( 0.253 -0.633 -0.055) 0.684 2.928 ( 0.253 0.633 -0.055) 0.684 3.025 ( -0.964 -0.737 0.038) 1.215 3.025 ( -0.964 0.737 0.038) 1.215 3.324 ( -0.715 -1.245 0.918) 1.704 3.324 ( -0.715 1.245 0.918) 1.704 3.348 ( 0.014 -1.320 -0.950) 1.626 3.348 ( 0.014 1.320 -0.950) 1.626 3.505 ( 0.819 -0.861 1.120) 1.633 3.505 ( 0.819 0.861 1.120) 1.633 3.560 ( -0.241 -0.680 -0.209) 0.752 3.560 ( -0.241 0.680 -0.209) 0.752 3.662 ( 1.872 -2.538 -3.276) 4.548 3.662 ( 1.872 2.538 -3.276) 4.548 3.679 ( -0.830 -2.137 2.669) 3.519 3.679 ( -0.830 2.137 2.669) 3.519 4.218 ( -0.420 -0.749 -0.324) 0.918 4.218 ( -0.420 0.749 -0.324) 0.918 4.265 ( -0.412 -1.260 0.270) 1.353 4.265 ( -0.412 1.260 0.270) 1.353 7.547 ( 0.089 -0.344 -0.147) 0.385 7.547 ( 0.089 0.344 -0.147) 0.385 7.571 ( 0.081 -0.069 0.053) 0.119 7.571 ( 0.081 0.069 0.053) 0.119 7.822 ( 0.218 -0.253 -0.028) 0.335 7.822 ( 0.218 0.253 -0.028) 0.335 7.852 ( -0.236 -0.339 0.058) 0.417 7.852 ( -0.236 0.339 0.058) 0.417 12.921 ( 0.004 -0.401 0.022) 0.401 12.921 ( 0.004 0.401 0.022) 0.401 12.939 ( -0.087 -0.403 -0.050) 0.415 12.939 ( -0.087 0.403 -0.050) 0.415 13.988 ( 0.230 -0.077 0.024) 0.243 13.988 ( 0.230 0.077 0.024) 0.243 13.991 ( -0.025 -0.084 -0.023) 0.091 13.991 ( -0.025 0.084 -0.023) 0.091 23.508 ( -0.982 -0.456 0.072) 1.085 23.508 ( -0.982 0.456 0.072) 1.085 23.639 ( -0.611 -0.044 0.111) 0.622 23.639 ( -0.611 0.044 0.111) 0.622 23.829 ( -0.484 -0.698 -0.361) 0.923 23.829 ( -0.484 0.698 -0.361) 0.923 24.096 ( 1.935 -0.426 0.220) 1.993 24.096 ( 1.935 0.426 0.220) 1.993 =================== 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 3/13440 10.0 2.175 5.125 4.753 0.000 1.156 0.000 3/13440 20.0 0.640 1.580 1.294 0.000 0.243 0.000 3/13440 30.0 0.393 0.930 0.738 0.000 0.131 0.000 3/13440 40.0 0.291 0.669 0.523 0.000 0.091 0.000 3/13440 50.0 0.234 0.527 0.409 0.000 0.070 0.000 3/13440 60.0 0.197 0.436 0.337 0.000 0.057 0.000 3/13440 70.0 0.170 0.373 0.287 0.000 0.048 0.000 3/13440 80.0 0.150 0.326 0.250 0.000 0.041 0.000 3/13440 90.0 0.135 0.290 0.222 0.000 0.036 0.000 3/13440 100.0 0.122 0.262 0.200 0.000 0.033 0.000 3/13440 110.0 0.111 0.238 0.182 0.000 0.029 0.000 3/13440 120.0 0.103 0.218 0.166 0.000 0.027 0.000 3/13440 130.0 0.095 0.202 0.154 0.000 0.025 0.000 3/13440 140.0 0.088 0.187 0.143 0.000 0.023 0.000 3/13440 150.0 0.083 0.175 0.133 0.000 0.021 0.000 3/13440 160.0 0.078 0.164 0.125 0.000 0.020 0.000 3/13440 170.0 0.073 0.155 0.118 0.000 0.019 0.000 3/13440 180.0 0.070 0.146 0.111 0.000 0.018 0.000 3/13440 190.0 0.066 0.139 0.105 0.000 0.017 0.000 3/13440 200.0 0.063 0.132 0.100 0.000 0.016 0.000 3/13440 210.0 0.060 0.126 0.095 0.000 0.015 0.000 3/13440 220.0 0.058 0.120 0.091 0.000 0.014 0.000 3/13440 230.0 0.055 0.115 0.087 0.000 0.014 0.000 3/13440 240.0 0.053 0.110 0.084 0.000 0.013 0.000 3/13440 250.0 0.051 0.106 0.080 0.000 0.013 0.000 3/13440 260.0 0.049 0.102 0.077 0.000 0.012 0.000 3/13440 270.0 0.048 0.098 0.074 0.000 0.012 0.000 3/13440 280.0 0.046 0.095 0.072 0.000 0.011 0.000 3/13440 290.0 0.044 0.092 0.069 0.000 0.011 0.000 3/13440 300.0 0.043 0.089 0.067 0.000 0.010 0.000 3/13440 310.0 0.042 0.086 0.065 0.000 0.010 0.000 3/13440 320.0 0.041 0.084 0.063 0.000 0.010 0.000 3/13440 330.0 0.040 0.081 0.061 0.000 0.009 0.000 3/13440 340.0 0.039 0.079 0.059 0.000 0.009 0.000 3/13440 350.0 0.038 0.077 0.058 0.000 0.009 0.000 3/13440 360.0 0.037 0.075 0.056 0.000 0.009 0.000 3/13440 370.0 0.036 0.073 0.055 0.000 0.008 0.000 3/13440 380.0 0.035 0.071 0.053 0.000 0.008 0.000 3/13440 390.0 0.034 0.069 0.052 0.000 0.008 0.000 3/13440 400.0 0.033 0.067 0.051 0.000 0.008 0.000 3/13440 410.0 0.033 0.066 0.050 0.000 0.007 0.000 3/13440 420.0 0.032 0.064 0.048 0.000 0.007 0.000 3/13440 430.0 0.031 0.063 0.047 0.000 0.007 0.000 3/13440 440.0 0.031 0.062 0.046 0.000 0.007 0.000 3/13440 450.0 0.030 0.060 0.045 0.000 0.007 0.000 3/13440 460.0 0.029 0.059 0.044 0.000 0.007 0.000 3/13440 470.0 0.029 0.058 0.043 0.000 0.006 0.000 3/13440 480.0 0.028 0.057 0.043 0.000 0.006 0.000 3/13440 490.0 0.028 0.056 0.042 0.000 0.006 0.000 3/13440 500.0 0.027 0.054 0.041 0.000 0.006 0.000 3/13440 510.0 0.027 0.053 0.040 0.000 0.006 0.000 3/13440 520.0 0.026 0.053 0.039 0.000 0.006 0.000 3/13440 530.0 0.026 0.052 0.039 0.000 0.006 0.000 3/13440 540.0 0.026 0.051 0.038 0.000 0.006 0.000 3/13440 550.0 0.025 0.050 0.037 0.000 0.005 0.000 3/13440 560.0 0.025 0.049 0.037 0.000 0.005 0.000 3/13440 570.0 0.024 0.048 0.036 0.000 0.005 0.000 3/13440 580.0 0.024 0.047 0.035 0.000 0.005 0.000 3/13440 590.0 0.024 0.047 0.035 0.000 0.005 0.000 3/13440 600.0 0.023 0.046 0.034 0.000 0.005 0.000 3/13440 610.0 0.023 0.045 0.034 0.000 0.005 0.000 3/13440 620.0 0.023 0.044 0.033 0.000 0.005 0.000 3/13440 630.0 0.022 0.044 0.033 0.000 0.005 0.000 3/13440 640.0 0.022 0.043 0.032 0.000 0.005 0.000 3/13440 650.0 0.022 0.043 0.032 0.000 0.005 0.000 3/13440 660.0 0.022 0.042 0.031 0.000 0.004 0.000 3/13440 670.0 0.021 0.041 0.031 0.000 0.004 0.000 3/13440 680.0 0.021 0.041 0.030 0.000 0.004 0.000 3/13440 690.0 0.021 0.040 0.030 0.000 0.004 0.000 3/13440 700.0 0.021 0.040 0.030 0.000 0.004 0.000 3/13440 710.0 0.020 0.039 0.029 0.000 0.004 0.000 3/13440 720.0 0.020 0.039 0.029 0.000 0.004 0.000 3/13440 730.0 0.020 0.038 0.028 0.000 0.004 0.000 3/13440 740.0 0.020 0.038 0.028 0.000 0.004 0.000 3/13440 750.0 0.019 0.037 0.028 0.000 0.004 0.000 3/13440 760.0 0.019 0.037 0.027 0.000 0.004 0.000 3/13440 770.0 0.019 0.036 0.027 0.000 0.004 0.000 3/13440 780.0 0.019 0.036 0.027 0.000 0.004 0.000 3/13440 790.0 0.019 0.035 0.026 0.000 0.004 0.000 3/13440 800.0 0.018 0.035 0.026 0.000 0.004 0.000 3/13440 810.0 0.018 0.035 0.026 0.000 0.004 0.000 3/13440 820.0 0.018 0.034 0.025 0.000 0.004 0.000 3/13440 830.0 0.018 0.034 0.025 0.000 0.003 0.000 3/13440 840.0 0.018 0.033 0.025 0.000 0.003 0.000 3/13440 850.0 0.017 0.033 0.025 0.000 0.003 0.000 3/13440 860.0 0.017 0.033 0.024 0.000 0.003 0.000 3/13440 870.0 0.017 0.032 0.024 0.000 0.003 0.000 3/13440 880.0 0.017 0.032 0.024 0.000 0.003 0.000 3/13440 890.0 0.017 0.032 0.023 0.000 0.003 0.000 3/13440 900.0 0.017 0.031 0.023 0.000 0.003 0.000 3/13440 910.0 0.016 0.031 0.023 0.000 0.003 0.000 3/13440 920.0 0.016 0.031 0.023 0.000 0.003 0.000 3/13440 930.0 0.016 0.030 0.023 0.000 0.003 0.000 3/13440 940.0 0.016 0.030 0.022 0.000 0.003 0.000 3/13440 950.0 0.016 0.030 0.022 0.000 0.003 0.000 3/13440 960.0 0.016 0.029 0.022 0.000 0.003 0.000 3/13440 970.0 0.016 0.029 0.022 0.000 0.003 0.000 3/13440 980.0 0.016 0.029 0.021 0.000 0.003 0.000 3/13440 990.0 0.015 0.029 0.021 0.000 0.003 0.000 3/13440 1000.0 0.015 0.028 0.021 0.000 0.003 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m584.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:46:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|